diff --git a/full_example_TiO2_2_100K/step1_MD/README.md b/full_example_TiO2_2_100K/step1_MD/README.md new file mode 100755 index 0000000..0319e7d --- /dev/null +++ b/full_example_TiO2_2_100K/step1_MD/README.md @@ -0,0 +1,23 @@ +# Project_relaxation_recombination_TiO2_nanoclusters + +**inputs and scripts to be in the same directory to start the calculation** + +**inputs**: + +AIMD is performed with CP2K. The folder contains the relaxed (TiO2)2 geometry at 100 K as case +example (`pos.xyz`), and cp2k input (`md.inp`) for performing the MD run. + + +**scripts**: + +The `submit.slm` file for performing step 1 calculation in a HPC. + +**outputs**: + +3000 steps AIMD generated trajectory: `trajectory_TiO2_2_100K.xyz` + +------------- + +To prepare this step, combine all input and script files in the same folder and run: + + sbatch submit.slm diff --git a/full_example_TiO2_2_100K/step1_MD/inputs/md.inp b/full_example_TiO2_2_100K/step1_MD/inputs/md.inp new file mode 100755 index 0000000..36b7fdd --- /dev/null +++ b/full_example_TiO2_2_100K/step1_MD/inputs/md.inp @@ -0,0 +1,128 @@ + &GLOBAL + PRINT_LEVEL MEDIUM + PROJECT_NAME TiO2_02_08 + RUN_TYPE MD + &END GLOBAL + &FORCE_EVAL + METHOD QS + &DFT + UKS .FALSE. + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + NGRIDS 12 + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GPW + EPS_DEFAULT 1.000E-14 + &END QS + &POISSON + PSOLVER MT + PERIODIC NONE + &END + &SCF + &DIAGONALIZATION ON + &END DIAGONALIZATION + &MIXING + ALPHA 0.3 + METHOD BROYDEN_MIXING + NBROYDEN 8 + &END MIXING + EPS_SCF 1.0E-6 + SCF_GUESS ATOMIC + MAX_SCF 50 + ADDED_MOS 50 + &END SCF + &XC + &XC_FUNCTIONAL + &PBE + &END PBE + &END XC_FUNCTIONAL + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + TYPE DFTD3 + REFERENCE_FUNCTIONAL PBE + R_CUTOFF [angstrom] 16 + &END + &END VDW_POTENTIAL + &END XC + &PRINT + &MULLIKEN OFF + &END + &HIRSHFELD OFF + &END + &END PRINT + &END DFT + &SUBSYS + + &CELL + A 10.000000000 0.0000000000 0.0000000000 + B 0.0000000000 10.000000000 0.0000000000 + C 0.0000000000 0.0000000000 10.000000000 + PERIODIC NONE + &END CELL + &VELOCITY + 6.11464E-05 -5.08645E-05 5.9453E-05 + 0.000164537 2.67605E-05 -8.76053E-05 + -0.000173724 -0.000100692 0.000115461 + 2.1818E-05 8.05143E-05 -4.80069E-05 + -0.000170792 -0.00010392 1.85E-05 + -6.87189E-05 8.89652E-05 -8.06625E-05 + &END VELOCITY + + &TOPOLOGY + COORD_FILE_NAME pos.xyz + COORD_FILE_FORMAT XYZ + ! These two lines to center the geometry in the cell + &CENTER_COORDINATES T + &END + &END + + &KIND Ti + BASIS_SET DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q12 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS + &END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVT + TEMPERATURE [K] 100 #make it larger 3200 + TIMESTEP [fs] 1.0 + STEPS 4000 + &THERMOSTAT + REGION GLOBAL + TYPE NOSE + &NOSE + ! adapt it based on the Ti-O stretch mode frequency + TIMECON 100 + &END + &END THERMOSTAT + &END + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &VELOCITIES ON + &END VELOCITIES + &FORCES ON + &END FORCES + &RESTART + BACKUP_COPIES 1 + &EACH + MD 1 + &END EACH + &END RESTART + &END PRINT +&END diff --git a/full_example_TiO2_2_100K/step1_MD/inputs/pos.xyz b/full_example_TiO2_2_100K/step1_MD/inputs/pos.xyz new file mode 100755 index 0000000..4265498 --- /dev/null +++ b/full_example_TiO2_2_100K/step1_MD/inputs/pos.xyz @@ -0,0 +1,8 @@ +6 + +Ti 6.234433 4.992303 4.509986 +O 7.477660 4.994919 5.560046 +O 4.961883 6.329328 4.982885 +Ti 3.787933 4.999196 5.482860 +O 2.470030 5.016240 4.494639 +O 5.023272 3.684964 4.983873 diff --git a/full_example_TiO2_2_100K/step1_MD/inputs/submit_1.slm b/full_example_TiO2_2_100K/step1_MD/inputs/submit_1.slm new file mode 100755 index 0000000..aeffb9d --- /dev/null +++ b/full_example_TiO2_2_100K/step1_MD/inputs/submit_1.slm @@ -0,0 +1,35 @@ +#!/bin/bash -l +#SBATCH --account=alexeyak +##SBATCH --partition=valhalla --qos=valhalla +##SBATCH --clusters=faculty +#SBATCH --partition=general-compute --qos=general-compute +#SBATCH --clusters=ub-hpc +##SBATCH --partition=scavenger --qos=scavenger +#SBATCH --time=72:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=12 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=64000 +###SBATCH -C CPU-Gold-6130 +###SBATCH --mail-user=mshakiba@buffalo.edu +echo "SLURM_JOBID="$SLURM_JOBID +echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST +echo "SLURM_NNODES="$SLURM_NNODES +echo "SLURMTMPDIR="$SLURMTMPDIR +echo "working directory="$SLURM_SUBMIT_DIR + +# Here load whatever which is needed for running CP2K +# Load VMD if cube visualization flag is turned on +load vmd +module use /projects/academic/cyberwksp21/MODULES +module load cp2k/v24/avx512 +module load libra/devel # load the devel version for alignment + +# For slurm environments +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export OMP_NUM_THREADS=1 + + +mpirun -np 9 cp2k.psmp -i md.inp -o out-md-2x2.log + + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/README.md b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/README.md new file mode 100755 index 0000000..62805a7 --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/README.md @@ -0,0 +1,35 @@ +# Project_relaxation_recombination_TiO2_nanoclusters + +**inputs and scripts to be in the same directory to start the calculation** + +**inputs**: + +Aligned AIMD trajectory for this (TiO2)2 system at 100 Ke (`dynamcis_AIMD-aligned_100K.xyz`). + +CP2K input where TD-DFT options are detailed (`es_diag_temp.inp`). + +**scripts**: + +`distribute_jobs.py` is the file that you need modify by specifying initial and final step of the trajectory and the number of jobs. Libra will split the trajectory based on these values and will submit them by creating the specific folders for each job. + +`run_template.py`: A file that contains the data to run the MO overlap calculations. It is important to properly define the Active Space. In this case we have chosen orbitals going from 24-15 to 25+15. 24th and 25th orbitals are respectively the HOMO and the LUMO. + +The `submit_template.slm` file is the one which will be submitted and runs the python `run.py` where the `run.py` file is the copy of the `run_template.py` file but with the initial and final steps filled based on the requested number of jobs and the initial and final step for the trajectory. + +`vmd_input_template`: The VMD input template. This input will be modified by Libra but only the mol load cube and rendering line, render Tachyon ... will be changed. You can make your own input template by opening the VMD on your computer and from File choose Log Tcl commands to file... and it will append all the commands for reproducing that image into a file. + +To start the TD-DFT calculation simply run: **python distribute_jobs.py** + + + +**outputs**: + +All logfiles with TD-DFT CP2K output information are included in `logfiles_TiO2_2_100K.tar.bz2`. +`res_TiO2_2_100K.tar.bz2`contains all KS energies (E_ks_*); MO overalps (S_ks_*) and time-overlaps (St_ks_*). + +To unpack, decompress each file separately: + + tar -xvjf logfiles_TiO2_2_100K.tar.bz2 + tar -xvjf res_TiO2_2_100K.tar.bz2 + + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/distribute_jobs.py b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/distribute_jobs.py new file mode 100755 index 0000000..b61b779 --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/distribute_jobs.py @@ -0,0 +1,19 @@ +import os +import sys +import libra_py.packages.cp2k.methods as CP2K_methods + + +run_slurm = True +submit_template = 'submit_template.slm' +run_python_file = 'run_template.py' +istep = 1000 +fstep = 4000 +njobs = 10 +submission_exe = 'sbatch' +# Removing the previous folders if existed. You can keep them as well +# but Libra will overwrite some of the data if their names are the same +os.system('rm -rf res job* all_*') + +print('Distributing jobs...') +CP2K_methods.distribute_cp2k_libint_jobs(submit_template, run_python_file, istep, fstep, njobs, run_slurm, submission_exe) + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/dynamics_AIMD-aligned_100K.xyz b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/dynamics_AIMD-aligned_100K.xyz new file mode 100755 index 0000000..1ae7fdf --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/dynamics_AIMD-aligned_100K.xyz @@ -0,0 +1,32008 @@ + 6 +step 0 +Ti 1.234 -0.008 -0.490 +O 2.478 -0.005 0.560 +O -0.038 1.329 -0.017 +Ti -1.212 -0.001 0.483 +O -2.530 0.016 -0.505 +O 0.023 -1.315 -0.016 + 6 +step 1 +Ti 1.236 -0.010 -0.488 +O 2.481 -0.005 0.559 +O -0.041 1.327 -0.016 +Ti -1.212 0.002 0.481 +O -2.533 0.015 -0.506 +O 0.021 -1.313 -0.017 + 6 +step 2 +Ti 1.237 -0.011 -0.487 +O 2.483 -0.005 0.558 +O -0.044 1.324 -0.014 +Ti -1.212 0.004 0.480 +O -2.535 0.013 -0.506 +O 0.019 -1.310 -0.018 + 6 +step 3 +Ti 1.239 -0.013 -0.485 +O 2.485 -0.005 0.557 +O -0.046 1.320 -0.013 +Ti -1.212 0.007 0.479 +O -2.536 0.011 -0.506 +O 0.017 -1.308 -0.019 + 6 +step 4 +Ti 1.240 -0.015 -0.484 +O 2.486 -0.005 0.557 +O -0.048 1.316 -0.011 +Ti -1.212 0.009 0.477 +O -2.536 0.009 -0.506 +O 0.015 -1.305 -0.020 + 6 +step 5 +Ti 1.241 -0.016 -0.483 +O 2.487 -0.004 0.556 +O -0.049 1.311 -0.010 +Ti -1.213 0.012 0.476 +O -2.534 0.007 -0.505 +O 0.013 -1.301 -0.020 + 6 +step 6 +Ti 1.242 -0.017 -0.482 +O 2.486 -0.004 0.555 +O -0.050 1.306 -0.009 +Ti -1.214 0.014 0.475 +O -2.532 0.006 -0.504 +O 0.011 -1.298 -0.021 + 6 +step 7 +Ti 1.242 -0.018 -0.482 +O 2.486 -0.004 0.554 +O -0.049 1.301 -0.008 +Ti -1.214 0.016 0.475 +O -2.528 0.004 -0.503 +O 0.009 -1.294 -0.022 + 6 +step 8 +Ti 1.243 -0.019 -0.481 +O 2.484 -0.003 0.554 +O -0.049 1.295 -0.007 +Ti -1.216 0.018 0.474 +O -2.524 0.002 -0.502 +O 0.007 -1.290 -0.024 + 6 +step 9 +Ti 1.243 -0.020 -0.481 +O 2.483 -0.002 0.553 +O -0.047 1.290 -0.006 +Ti -1.217 0.019 0.474 +O -2.519 -0.001 -0.500 +O 0.005 -1.286 -0.025 + 6 +step 10 +Ti 1.243 -0.020 -0.482 +O 2.481 -0.002 0.553 +O -0.045 1.285 -0.005 +Ti -1.218 0.021 0.474 +O -2.515 -0.003 -0.499 +O 0.003 -1.282 -0.026 + 6 +step 11 +Ti 1.243 -0.021 -0.482 +O 2.480 -0.001 0.553 +O -0.042 1.280 -0.005 +Ti -1.220 0.022 0.474 +O -2.510 -0.005 -0.498 +O 0.001 -1.279 -0.027 + 6 +step 12 +Ti 1.243 -0.021 -0.483 +O 2.479 0.000 0.553 +O -0.039 1.275 -0.005 +Ti -1.221 0.023 0.475 +O -2.506 -0.007 -0.497 +O -0.000 -1.275 -0.028 + 6 +step 13 +Ti 1.243 -0.021 -0.484 +O 2.478 0.001 0.554 +O -0.035 1.271 -0.005 +Ti -1.222 0.024 0.477 +O -2.502 -0.009 -0.497 +O -0.002 -1.271 -0.030 + 6 +step 14 +Ti 1.242 -0.020 -0.486 +O 2.478 0.002 0.555 +O -0.030 1.266 -0.005 +Ti -1.224 0.024 0.478 +O -2.500 -0.012 -0.497 +O -0.004 -1.268 -0.031 + 6 +step 15 +Ti 1.242 -0.020 -0.488 +O 2.479 0.004 0.556 +O -0.025 1.263 -0.005 +Ti -1.225 0.024 0.480 +O -2.498 -0.014 -0.497 +O -0.005 -1.265 -0.033 + 6 +step 16 +Ti 1.241 -0.019 -0.490 +O 2.480 0.005 0.558 +O -0.019 1.260 -0.005 +Ti -1.226 0.024 0.483 +O -2.497 -0.016 -0.498 +O -0.007 -1.263 -0.034 + 6 +step 17 +Ti 1.240 -0.019 -0.492 +O 2.481 0.006 0.559 +O -0.013 1.257 -0.006 +Ti -1.227 0.024 0.486 +O -2.497 -0.018 -0.499 +O -0.009 -1.260 -0.036 + 6 +step 18 +Ti 1.239 -0.018 -0.494 +O 2.483 0.007 0.561 +O -0.007 1.255 -0.006 +Ti -1.228 0.023 0.489 +O -2.498 -0.021 -0.500 +O -0.010 -1.258 -0.038 + 6 +step 19 +Ti 1.238 -0.017 -0.497 +O 2.485 0.009 0.563 +O -0.000 1.253 -0.007 +Ti -1.229 0.023 0.492 +O -2.500 -0.023 -0.502 +O -0.012 -1.257 -0.039 + 6 +step 20 +Ti 1.238 -0.016 -0.500 +O 2.488 0.010 0.565 +O 0.006 1.252 -0.008 +Ti -1.230 0.022 0.496 +O -2.503 -0.025 -0.505 +O -0.014 -1.256 -0.041 + 6 +step 21 +Ti 1.237 -0.014 -0.503 +O 2.490 0.011 0.567 +O 0.013 1.251 -0.009 +Ti -1.231 0.021 0.500 +O -2.505 -0.027 -0.507 +O -0.016 -1.255 -0.042 + 6 +step 22 +Ti 1.237 -0.013 -0.505 +O 2.492 0.013 0.568 +O 0.019 1.251 -0.010 +Ti -1.232 0.020 0.504 +O -2.508 -0.029 -0.510 +O -0.018 -1.255 -0.044 + 6 +step 23 +Ti 1.237 -0.012 -0.508 +O 2.493 0.014 0.569 +O 0.026 1.251 -0.011 +Ti -1.233 0.019 0.508 +O -2.512 -0.031 -0.513 +O -0.020 -1.255 -0.045 + 6 +step 24 +Ti 1.237 -0.010 -0.510 +O 2.493 0.015 0.570 +O 0.032 1.252 -0.012 +Ti -1.233 0.017 0.512 +O -2.514 -0.032 -0.515 +O -0.022 -1.255 -0.046 + 6 +step 25 +Ti 1.237 -0.009 -0.513 +O 2.493 0.016 0.570 +O 0.038 1.253 -0.013 +Ti -1.234 0.016 0.515 +O -2.517 -0.034 -0.518 +O -0.024 -1.256 -0.047 + 6 +step 26 +Ti 1.238 -0.007 -0.515 +O 2.492 0.017 0.571 +O 0.043 1.254 -0.014 +Ti -1.235 0.014 0.519 +O -2.518 -0.035 -0.520 +O -0.026 -1.257 -0.048 + 6 +step 27 +Ti 1.239 -0.006 -0.517 +O 2.490 0.019 0.570 +O 0.048 1.256 -0.015 +Ti -1.236 0.013 0.522 +O -2.519 -0.037 -0.522 +O -0.028 -1.258 -0.049 + 6 +step 28 +Ti 1.240 -0.004 -0.519 +O 2.488 0.020 0.570 +O 0.053 1.258 -0.016 +Ti -1.237 0.011 0.525 +O -2.520 -0.038 -0.524 +O -0.030 -1.260 -0.050 + 6 +step 29 +Ti 1.242 -0.003 -0.520 +O 2.485 0.021 0.569 +O 0.057 1.260 -0.016 +Ti -1.238 0.010 0.528 +O -2.519 -0.039 -0.526 +O -0.032 -1.261 -0.050 + 6 +step 30 +Ti 1.243 -0.002 -0.522 +O 2.481 0.022 0.568 +O 0.061 1.262 -0.017 +Ti -1.240 0.008 0.530 +O -2.518 -0.040 -0.527 +O -0.034 -1.263 -0.050 + 6 +step 31 +Ti 1.245 -0.001 -0.523 +O 2.478 0.022 0.567 +O 0.064 1.265 -0.017 +Ti -1.241 0.007 0.532 +O -2.517 -0.040 -0.528 +O -0.036 -1.265 -0.050 + 6 +step 32 +Ti 1.247 0.000 -0.524 +O 2.474 0.023 0.566 +O 0.067 1.267 -0.017 +Ti -1.242 0.005 0.533 +O -2.515 -0.041 -0.528 +O -0.038 -1.266 -0.049 + 6 +step 33 +Ti 1.248 0.001 -0.524 +O 2.470 0.024 0.564 +O 0.068 1.270 -0.017 +Ti -1.244 0.004 0.534 +O -2.512 -0.041 -0.529 +O -0.040 -1.268 -0.049 + 6 +step 34 +Ti 1.250 0.002 -0.525 +O 2.467 0.024 0.563 +O 0.070 1.273 -0.017 +Ti -1.245 0.002 0.535 +O -2.510 -0.041 -0.529 +O -0.042 -1.270 -0.048 + 6 +step 35 +Ti 1.252 0.003 -0.525 +O 2.465 0.025 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-0.017 1.264 0.040 +Ti -1.289 0.009 0.527 +O -2.456 -0.033 -0.624 +O 0.030 -1.242 0.047 + 6 +step 1892 +Ti 1.242 0.013 -0.500 +O 2.580 -0.053 0.458 +O -0.019 1.265 0.039 +Ti -1.287 0.006 0.527 +O -2.454 -0.031 -0.624 +O 0.026 -1.240 0.047 + 6 +step 1893 +Ti 1.242 0.014 -0.500 +O 2.579 -0.051 0.457 +O -0.020 1.265 0.037 +Ti -1.285 0.004 0.527 +O -2.451 -0.029 -0.623 +O 0.022 -1.238 0.047 + 6 +step 1894 +Ti 1.241 0.015 -0.500 +O 2.578 -0.050 0.457 +O -0.021 1.265 0.036 +Ti -1.284 0.001 0.528 +O -2.449 -0.027 -0.623 +O 0.018 -1.236 0.047 + 6 +step 1895 +Ti 1.241 0.016 -0.499 +O 2.577 -0.048 0.457 +O -0.023 1.266 0.035 +Ti -1.282 -0.002 0.528 +O -2.447 -0.025 -0.623 +O 0.014 -1.235 0.047 + 6 +step 1896 +Ti 1.241 0.017 -0.499 +O 2.576 -0.046 0.457 +O -0.025 1.267 0.033 +Ti -1.280 -0.005 0.528 +O -2.445 -0.023 -0.623 +O 0.010 -1.234 0.047 + 6 +step 1897 +Ti 1.240 0.018 -0.499 +O 2.575 -0.045 0.457 +O -0.027 1.267 0.033 +Ti -1.278 -0.007 0.527 +O -2.443 -0.021 -0.623 +O 0.006 -1.233 0.048 + 6 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0.034 + 6 +step 1931 +Ti 1.227 0.004 -0.488 +O 2.550 0.005 0.482 +O -0.017 1.264 0.024 +Ti -1.262 -0.006 0.504 +O -2.474 0.036 -0.588 +O 0.047 -1.301 0.033 + 6 +step 1932 +Ti 1.227 0.003 -0.488 +O 2.550 0.006 0.484 +O -0.017 1.264 0.024 +Ti -1.262 -0.005 0.503 +O -2.477 0.037 -0.586 +O 0.048 -1.301 0.033 + 6 +step 1933 +Ti 1.228 0.001 -0.489 +O 2.549 0.007 0.485 +O -0.017 1.264 0.025 +Ti -1.262 -0.004 0.503 +O -2.480 0.038 -0.585 +O 0.049 -1.300 0.033 + 6 +step 1934 +Ti 1.229 -0.000 -0.489 +O 2.548 0.008 0.487 +O -0.017 1.264 0.025 +Ti -1.262 -0.004 0.502 +O -2.483 0.038 -0.583 +O 0.050 -1.299 0.032 + 6 +step 1935 +Ti 1.230 -0.002 -0.489 +O 2.546 0.009 0.488 +O -0.018 1.265 0.026 +Ti -1.262 -0.003 0.501 +O -2.485 0.039 -0.581 +O 0.051 -1.297 0.032 + 6 +step 1936 +Ti 1.232 -0.003 -0.490 +O 2.544 0.010 0.490 +O -0.018 1.265 0.027 +Ti -1.262 -0.003 0.500 +O -2.487 0.039 -0.579 +O 0.050 -1.296 0.032 + 6 +step 1937 +Ti 1.233 -0.004 -0.490 +O 2.542 0.011 0.491 +O -0.019 1.265 0.028 +Ti -1.261 -0.003 0.499 +O -2.489 0.039 -0.577 +O 0.050 -1.294 0.032 + 6 +step 1938 +Ti 1.234 -0.005 -0.491 +O 2.540 0.012 0.493 +O -0.019 1.266 0.029 +Ti -1.261 -0.003 0.498 +O -2.490 0.040 -0.575 +O 0.049 -1.293 0.032 + 6 +step 1939 +Ti 1.236 -0.007 -0.491 +O 2.537 0.013 0.494 +O -0.020 1.266 0.029 +Ti -1.260 -0.003 0.497 +O -2.491 0.040 -0.573 +O 0.047 -1.291 0.032 + 6 +step 1940 +Ti 1.237 -0.008 -0.492 +O 2.534 0.014 0.496 +O -0.021 1.266 0.030 +Ti -1.260 -0.003 0.497 +O -2.492 0.040 -0.571 +O 0.046 -1.289 0.032 + 6 +step 1941 +Ti 1.239 -0.009 -0.493 +O 2.531 0.015 0.497 +O -0.022 1.267 0.031 +Ti -1.259 -0.003 0.496 +O -2.492 0.040 -0.569 +O 0.043 -1.287 0.032 + 6 +step 1942 +Ti 1.240 -0.009 -0.494 +O 2.528 0.016 0.499 +O -0.022 1.267 0.032 +Ti -1.258 -0.003 0.495 +O -2.493 0.039 -0.567 +O 0.041 -1.285 0.032 + 6 +step 1943 +Ti 1.242 -0.010 -0.495 +O 2.525 0.017 0.501 +O -0.023 1.267 0.033 +Ti -1.258 -0.003 0.495 +O -2.493 0.039 -0.565 +O 0.038 -1.283 0.032 + 6 +step 1944 +Ti 1.243 -0.011 -0.496 +O 2.523 0.018 0.502 +O -0.023 1.267 0.033 +Ti -1.257 -0.004 0.495 +O -2.493 0.039 -0.563 +O 0.035 -1.281 0.032 + 6 +step 1945 +Ti 1.244 -0.011 -0.498 +O 2.520 0.019 0.505 +O -0.024 1.267 0.034 +Ti -1.256 -0.004 0.495 +O -2.494 0.038 -0.561 +O 0.032 -1.279 0.032 + 6 +step 1946 +Ti 1.245 -0.012 -0.499 +O 2.518 0.021 0.507 +O -0.024 1.268 0.034 +Ti -1.255 -0.005 0.495 +O -2.494 0.038 -0.559 +O 0.029 -1.277 0.032 + 6 +step 1947 +Ti 1.246 -0.012 -0.501 +O 2.517 0.022 0.509 +O -0.024 1.268 0.035 +Ti -1.254 -0.005 0.495 +O -2.495 0.037 -0.558 +O 0.026 -1.275 0.032 + 6 +step 1948 +Ti 1.247 -0.012 -0.503 +O 2.515 0.023 0.512 +O -0.024 1.268 0.035 +Ti -1.253 -0.006 0.496 +O -2.495 0.037 -0.556 +O 0.023 -1.273 0.032 + 6 +step 1949 +Ti 1.247 -0.012 -0.505 +O 2.514 0.023 0.515 +O -0.024 1.267 0.035 +Ti -1.252 -0.006 0.496 +O -2.496 0.036 -0.555 +O 0.019 -1.272 0.032 + 6 +step 1950 +Ti 1.247 -0.012 -0.507 +O 2.513 0.024 0.517 +O -0.023 1.267 0.035 +Ti -1.251 -0.007 0.497 +O -2.496 0.036 -0.554 +O 0.016 -1.270 0.031 + 6 +step 1951 +Ti 1.247 -0.012 -0.509 +O 2.513 0.025 0.520 +O -0.022 1.267 0.035 +Ti -1.250 -0.008 0.498 +O -2.497 0.035 -0.553 +O 0.013 -1.268 0.031 + 6 +step 1952 +Ti 1.247 -0.012 -0.511 +O 2.512 0.026 0.523 +O -0.021 1.267 0.034 +Ti -1.249 -0.009 0.500 +O -2.498 0.035 -0.552 +O 0.010 -1.267 0.030 + 6 +step 1953 +Ti 1.247 -0.011 -0.513 +O 2.512 0.027 0.526 +O -0.020 1.266 0.033 +Ti -1.248 -0.010 0.501 +O -2.498 0.034 -0.551 +O 0.008 -1.265 0.029 + 6 +step 1954 +Ti 1.247 -0.011 -0.515 +O 2.511 0.028 0.528 +O -0.019 1.266 0.032 +Ti -1.247 -0.010 0.502 +O -2.499 0.033 -0.551 +O 0.005 -1.264 0.028 + 6 +step 1955 +Ti 1.247 -0.010 -0.517 +O 2.510 0.028 0.530 +O -0.017 1.266 0.031 +Ti -1.246 -0.011 0.504 +O -2.499 0.033 -0.550 +O 0.003 -1.263 0.027 + 6 +step 1956 +Ti 1.247 -0.009 -0.519 +O 2.509 0.029 0.532 +O -0.015 1.265 0.030 +Ti -1.246 -0.012 0.506 +O -2.498 0.032 -0.549 +O 0.001 -1.263 0.026 + 6 +step 1957 +Ti 1.246 -0.008 -0.520 +O 2.507 0.029 0.534 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0.013 + 6 +step 1964 +Ti 1.244 -0.000 -0.526 +O 2.488 0.030 0.541 +O 0.005 1.262 0.012 +Ti -1.244 -0.018 0.520 +O -2.489 0.026 -0.545 +O -0.004 -1.265 0.011 + 6 +step 1965 +Ti 1.244 0.001 -0.527 +O 2.485 0.030 0.542 +O 0.008 1.262 0.010 +Ti -1.244 -0.018 0.522 +O -2.487 0.026 -0.545 +O -0.004 -1.266 0.009 + 6 +step 1966 +Ti 1.243 0.002 -0.527 +O 2.483 0.029 0.543 +O 0.010 1.261 0.007 +Ti -1.244 -0.018 0.523 +O -2.486 0.025 -0.545 +O -0.003 -1.268 0.007 + 6 +step 1967 +Ti 1.243 0.003 -0.528 +O 2.480 0.029 0.543 +O 0.013 1.261 0.005 +Ti -1.244 -0.018 0.525 +O -2.485 0.024 -0.545 +O -0.003 -1.269 0.004 + 6 +step 1968 +Ti 1.242 0.004 -0.528 +O 2.478 0.028 0.544 +O 0.015 1.260 0.002 +Ti -1.244 -0.018 0.527 +O -2.485 0.023 -0.545 +O -0.002 -1.270 0.002 + 6 +step 1969 +Ti 1.242 0.005 -0.529 +O 2.477 0.027 0.545 +O 0.017 1.260 0.000 +Ti -1.244 -0.017 0.529 +O -2.485 0.021 -0.545 +O -0.002 -1.271 -0.000 + 6 +step 1970 +Ti 1.241 0.006 -0.529 +O 2.476 0.027 0.545 +O 0.018 1.259 -0.002 +Ti -1.244 -0.017 0.531 +O -2.485 0.020 -0.545 +O -0.001 -1.273 -0.003 + 6 +step 1971 +Ti 1.241 0.007 -0.530 +O 2.475 0.026 0.546 +O 0.020 1.258 -0.004 +Ti -1.244 -0.016 0.532 +O -2.485 0.019 -0.545 +O -0.001 -1.274 -0.005 + 6 +step 1972 +Ti 1.240 0.007 -0.530 +O 2.475 0.025 0.547 +O 0.021 1.258 -0.006 +Ti -1.244 -0.016 0.534 +O -2.485 0.017 -0.545 +O -0.000 -1.275 -0.007 + 6 +step 1973 +Ti 1.240 0.008 -0.531 +O 2.475 0.024 0.548 +O 0.022 1.257 -0.008 +Ti -1.244 -0.015 0.535 +O -2.486 0.016 -0.545 +O 0.000 -1.276 -0.009 + 6 +step 1974 +Ti 1.239 0.008 -0.531 +O 2.476 0.023 0.550 +O 0.023 1.257 -0.010 +Ti -1.243 -0.014 0.537 +O -2.487 0.015 -0.545 +O 0.000 -1.277 -0.012 + 6 +step 1975 +Ti 1.239 0.009 -0.531 +O 2.477 0.021 0.551 +O 0.023 1.256 -0.012 +Ti -1.243 -0.013 0.538 +O -2.487 0.013 -0.545 +O 0.001 -1.278 -0.014 + 6 +step 1976 +Ti 1.238 0.009 -0.532 +O 2.478 0.020 0.552 +O 0.023 1.256 -0.013 +Ti -1.243 -0.012 0.539 +O -2.488 0.012 -0.545 +O 0.001 -1.279 -0.016 + 6 +step 1977 +Ti 1.238 0.009 -0.532 +O 2.479 0.019 0.553 +O 0.023 1.256 -0.015 +Ti -1.243 -0.011 0.540 +O -2.488 0.010 -0.545 +O 0.001 -1.280 -0.017 + 6 +step 1978 +Ti 1.238 0.009 -0.532 +O 2.480 0.017 0.555 +O 0.022 1.256 -0.016 +Ti -1.243 -0.010 0.540 +O -2.488 0.009 -0.544 +O 0.001 -1.280 -0.019 + 6 +step 1979 +Ti 1.238 0.009 -0.532 +O 2.481 0.016 0.556 +O 0.021 1.255 -0.018 +Ti -1.243 -0.008 0.540 +O -2.488 0.008 -0.543 +O 0.001 -1.280 -0.021 + 6 +step 1980 +Ti 1.238 0.009 -0.532 +O 2.481 0.015 0.557 +O 0.019 1.255 -0.019 +Ti -1.243 -0.007 0.540 +O -2.487 0.006 -0.542 +O 0.001 -1.281 -0.022 + 6 +step 1981 +Ti 1.238 0.009 -0.531 +O 2.482 0.013 0.558 +O 0.017 1.255 -0.020 +Ti -1.243 -0.006 0.540 +O -2.487 0.005 -0.541 +O 0.001 -1.280 -0.024 + 6 +step 1982 +Ti 1.238 0.008 -0.531 +O 2.483 0.012 0.559 +O 0.015 1.255 -0.021 +Ti -1.243 -0.005 0.540 +O -2.486 0.004 -0.540 +O 0.001 -1.280 -0.025 + 6 +step 1983 +Ti 1.239 0.008 -0.530 +O 2.483 0.011 0.559 +O 0.013 1.255 -0.022 +Ti -1.243 -0.004 0.539 +O -2.485 0.004 -0.538 +O 0.001 -1.280 -0.026 + 6 +step 1984 +Ti 1.239 0.007 -0.530 +O 2.483 0.009 0.560 +O 0.011 1.255 -0.023 +Ti -1.243 -0.003 0.538 +O -2.484 0.003 -0.536 +O 0.001 -1.279 -0.027 + 6 +step 1985 +Ti 1.240 0.007 -0.529 +O 2.483 0.008 0.561 +O 0.008 1.255 -0.023 +Ti -1.243 -0.002 0.537 +O -2.483 0.002 -0.535 +O 0.001 -1.279 -0.028 + 6 +step 1986 +Ti 1.240 0.006 -0.528 +O 2.483 0.007 0.561 +O 0.005 1.256 -0.024 +Ti -1.242 -0.001 0.536 +O -2.482 0.002 -0.533 +O 0.000 -1.278 -0.029 + 6 +step 1987 +Ti 1.241 0.005 -0.527 +O 2.483 0.006 0.561 +O 0.002 1.256 -0.024 +Ti -1.242 -0.000 0.535 +O -2.481 0.001 -0.531 +O 0.000 -1.277 -0.030 + 6 +step 1988 +Ti 1.242 0.004 -0.526 +O 2.482 0.005 0.561 +O -0.001 1.256 -0.024 +Ti -1.242 0.001 0.534 +O -2.481 0.001 -0.530 +O -0.000 -1.276 -0.030 + 6 +step 1989 +Ti 1.243 0.003 -0.525 +O 2.482 0.004 0.561 +O -0.004 1.257 -0.024 +Ti -1.242 0.001 0.532 +O -2.481 0.000 -0.528 +O -0.000 -1.274 -0.031 + 6 +step 1990 +Ti 1.244 0.002 -0.524 +O 2.482 0.003 0.561 +O -0.007 1.258 -0.025 +Ti -1.242 0.002 0.531 +O -2.481 -0.000 -0.527 +O -0.001 -1.273 -0.031 + 6 +step 1991 +Ti 1.245 0.001 -0.523 +O 2.482 0.002 0.561 +O -0.010 1.259 -0.025 +Ti -1.241 0.003 0.529 +O -2.482 -0.001 -0.526 +O -0.001 -1.272 -0.032 + 6 +step 1992 +Ti 1.246 -0.000 -0.521 +O 2.483 0.001 0.561 +O -0.014 1.259 -0.025 +Ti -1.241 0.004 0.528 +O -2.483 -0.001 -0.525 +O -0.001 -1.270 -0.032 + 6 +step 1993 +Ti 1.247 -0.001 -0.520 +O 2.483 -0.000 0.561 +O -0.017 1.260 -0.025 +Ti -1.240 0.005 0.527 +O -2.484 -0.002 -0.524 +O -0.001 -1.269 -0.033 + 6 +step 1994 +Ti 1.248 -0.002 -0.519 +O 2.484 -0.001 0.561 +O -0.020 1.261 -0.025 +Ti -1.240 0.006 0.526 +O -2.486 -0.002 -0.524 +O -0.002 -1.268 -0.033 + 6 +step 1995 +Ti 1.249 -0.003 -0.518 +O 2.485 -0.002 0.561 +O -0.023 1.263 -0.025 +Ti -1.239 0.006 0.524 +O -2.489 -0.002 -0.523 +O -0.002 -1.266 -0.033 + 6 +step 1996 +Ti 1.249 -0.004 -0.516 +O 2.485 -0.003 0.561 +O -0.025 1.264 -0.025 +Ti -1.238 0.007 0.523 +O -2.491 -0.003 -0.523 +O -0.002 -1.265 -0.034 + 6 +step 1997 +Ti 1.250 -0.005 -0.515 +O 2.486 -0.004 0.561 +O -0.028 1.265 -0.025 +Ti -1.238 0.008 0.522 +O -2.494 -0.003 -0.523 +O -0.002 -1.264 -0.034 + 6 +step 1998 +Ti 1.251 -0.006 -0.514 +O 2.487 -0.005 0.561 +O -0.031 1.266 -0.025 +Ti -1.237 0.008 0.521 +O -2.497 -0.004 -0.522 +O -0.002 -1.263 -0.034 + 6 +step 1999 +Ti 1.252 -0.007 -0.513 +O 2.488 -0.006 0.560 +O -0.033 1.268 -0.025 +Ti -1.236 0.009 0.520 +O -2.499 -0.004 -0.522 +O -0.002 -1.262 -0.035 + 6 +step 2000 +Ti 1.252 -0.008 -0.512 +O 2.488 -0.007 0.560 +O -0.035 1.269 -0.025 +Ti -1.236 0.009 0.519 +O -2.502 -0.005 -0.522 +O -0.002 -1.261 -0.035 + 6 +step 2001 +Ti 1.253 -0.009 -0.510 +O 2.489 -0.008 0.560 +O -0.036 1.270 -0.025 +Ti -1.235 0.010 0.518 +O -2.504 -0.005 -0.522 +O -0.002 -1.260 -0.036 + 6 +step 2002 +Ti 1.253 -0.009 -0.509 +O 2.489 -0.009 0.560 +O -0.037 1.271 -0.026 +Ti -1.235 0.010 0.517 +O -2.506 -0.005 -0.521 +O -0.002 -1.260 -0.036 + 6 +step 2003 +Ti 1.254 -0.010 -0.508 +O 2.489 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-0.069 +Ti -1.212 -0.019 0.506 +O -2.549 0.006 -0.466 +O -0.003 -1.249 -0.057 + 6 +step 3977 +Ti 1.255 0.014 -0.512 +O 2.430 -0.002 0.614 +O -0.003 1.260 -0.071 +Ti -1.212 -0.020 0.505 +O -2.551 0.008 -0.463 +O -0.004 -1.248 -0.060 + 6 +step 3978 +Ti 1.256 0.013 -0.511 +O 2.431 -0.000 0.616 +O -0.005 1.258 -0.073 +Ti -1.212 -0.020 0.504 +O -2.553 0.010 -0.460 +O -0.005 -1.248 -0.062 + 6 +step 3979 +Ti 1.257 0.012 -0.510 +O 2.432 0.002 0.619 +O -0.007 1.255 -0.075 +Ti -1.212 -0.020 0.503 +O -2.555 0.012 -0.457 +O -0.006 -1.248 -0.065 + 6 +step 3980 +Ti 1.259 0.011 -0.510 +O 2.434 0.004 0.622 +O -0.009 1.253 -0.078 +Ti -1.212 -0.019 0.502 +O -2.558 0.014 -0.454 +O -0.006 -1.248 -0.068 + 6 +step 3981 +Ti 1.260 0.011 -0.509 +O 2.436 0.005 0.625 +O -0.011 1.252 -0.080 +Ti -1.213 -0.019 0.501 +O -2.561 0.016 -0.451 +O -0.006 -1.249 -0.070 + 6 +step 3982 +Ti 1.262 0.010 -0.509 +O 2.438 0.007 0.629 +O -0.012 1.250 -0.081 +Ti -1.214 -0.018 0.500 +O -2.563 0.018 -0.448 +O -0.006 -1.250 -0.073 + 6 +step 3983 +Ti 1.263 0.009 -0.509 +O 2.441 0.009 0.632 +O -0.014 1.249 -0.083 +Ti -1.215 -0.017 0.499 +O -2.566 0.020 -0.445 +O -0.006 -1.252 -0.075 + 6 +step 3984 +Ti 1.265 0.008 -0.509 +O 2.443 0.010 0.635 +O -0.016 1.249 -0.085 +Ti -1.216 -0.016 0.498 +O -2.568 0.022 -0.441 +O -0.005 -1.254 -0.077 + 6 +step 3985 +Ti 1.267 0.007 -0.509 +O 2.445 0.011 0.639 +O -0.018 1.248 -0.087 +Ti -1.217 -0.016 0.498 +O -2.570 0.024 -0.438 +O -0.004 -1.257 -0.080 + 6 +step 3986 +Ti 1.268 0.006 -0.509 +O 2.447 0.013 0.642 +O -0.020 1.248 -0.089 +Ti -1.219 -0.015 0.497 +O -2.572 0.025 -0.434 +O -0.003 -1.259 -0.082 + 6 +step 3987 +Ti 1.270 0.005 -0.509 +O 2.449 0.014 0.645 +O -0.021 1.248 -0.090 +Ti -1.221 -0.014 0.496 +O -2.573 0.027 -0.431 +O -0.002 -1.262 -0.084 + 6 +step 3988 +Ti 1.272 0.004 -0.508 +O 2.450 0.015 0.647 +O -0.023 1.248 -0.092 +Ti -1.223 -0.013 0.495 +O -2.575 0.029 -0.428 +O -0.001 -1.265 -0.087 + 6 +step 3989 +Ti 1.274 0.003 -0.508 +O 2.451 0.016 0.650 +O -0.025 1.248 -0.093 +Ti -1.224 -0.012 0.494 +O -2.575 0.030 -0.424 +O 0.001 -1.268 -0.089 + 6 +step 3990 +Ti 1.276 0.001 -0.508 +O 2.451 0.017 0.652 +O -0.026 1.249 -0.095 +Ti -1.226 -0.011 0.493 +O -2.576 0.032 -0.421 +O 0.002 -1.270 -0.091 + 6 +step 3991 +Ti 1.278 0.000 -0.507 +O 2.450 0.018 0.654 +O -0.028 1.250 -0.096 +Ti -1.228 -0.010 0.492 +O -2.577 0.033 -0.417 +O 0.004 -1.273 -0.093 + 6 +step 3992 +Ti 1.281 -0.001 -0.507 +O 2.449 0.018 0.655 +O -0.029 1.251 -0.098 +Ti -1.230 -0.009 0.491 +O -2.577 0.035 -0.414 +O 0.006 -1.276 -0.095 + 6 +step 3993 +Ti 1.283 -0.002 -0.506 +O 2.448 0.019 0.657 +O -0.030 1.252 -0.099 +Ti -1.232 -0.008 0.490 +O -2.577 0.036 -0.411 +O 0.008 -1.279 -0.097 + 6 +step 3994 +Ti 1.285 -0.002 -0.506 +O 2.446 0.020 0.658 +O -0.031 1.253 -0.101 +Ti -1.234 -0.007 0.489 +O -2.578 0.037 -0.408 +O 0.010 -1.282 -0.099 + 6 +step 3995 +Ti 1.287 -0.003 -0.505 +O 2.444 0.021 0.659 +O -0.032 1.255 -0.102 +Ti -1.235 -0.006 0.488 +O -2.579 0.039 -0.406 +O 0.011 -1.285 -0.101 + 6 +step 3996 +Ti 1.289 -0.004 -0.504 +O 2.442 0.021 0.659 +O -0.033 1.256 -0.104 +Ti -1.236 -0.006 0.488 +O -2.580 0.040 -0.404 +O 0.013 -1.287 -0.103 + 6 +step 3997 +Ti 1.291 -0.005 -0.503 +O 2.439 0.022 0.660 +O -0.033 1.258 -0.105 +Ti -1.237 -0.005 0.487 +O -2.581 0.041 -0.402 +O 0.015 -1.290 -0.105 + 6 +step 3998 +Ti 1.292 -0.006 -0.503 +O 2.437 0.023 0.661 +O -0.033 1.259 -0.107 +Ti -1.238 -0.005 0.487 +O -2.583 0.042 -0.400 +O 0.017 -1.292 -0.106 + 6 +step 3999 +Ti 1.294 -0.007 -0.502 +O 2.435 0.023 0.661 +O -0.034 1.260 -0.108 +Ti -1.238 -0.004 0.487 +O -2.586 0.043 -0.399 +O 0.018 -1.293 -0.108 + 6 +step 4000 +Ti 1.295 -0.007 -0.502 +O 2.432 0.024 0.662 +O -0.034 1.262 -0.110 +Ti -1.238 -0.004 0.487 +O -2.589 0.044 -0.397 +O 0.020 -1.295 -0.110 diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/es_diag_temp.inp b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/es_diag_temp.inp new file mode 100755 index 0000000..d104129 --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/es_diag_temp.inp @@ -0,0 +1,140 @@ + &GLOBAL + PRINT_LEVEL MEDIUM + PROJECT_NAME TiO2_02_CAMB3LYP_ENERGY + RUN_TYPE ENERGY + &END GLOBAL + &FORCE_EVAL + METHOD QS + &PROPERTIES + &TDDFPT + NSTATES 15 # number of excited states + MAX_ITER 200 # maximum number of Davidson iterations + CONVERGENCE [eV] 1.0e-5 # convergence on maximum energy change between iterations + &MGRID + NGRIDS 25 + CUTOFF 100 + &END + + !RESTART .TRUE. + !WFN_RESTART_FILE_NAME RESTART.tdwfn + + &END TDDFPT + &END PROPERTIES + &DFT + UKS .FALSE. + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + &QS + METHOD GPW + EPS_DEFAULT 1.000E-14 + &END QS + &POISSON + PERIODIC NONE + PSOLVER MT + &END + &SCF + &DIAGONALIZATION ON + &END DIAGONALIZATION + MAX_SCF 1000 + EPS_SCF 1.0E-6 + SCF_GUESS RESTART + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.3 + NBROYDEN 8 + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL + &HYB_GGA_XC_CAM_B3LYP + _AC 0.81 + _ALPHA 0.65 + _BETA -0.46 + _OMEGA 0.33 + &END HYB_GGA_XC_CAM_B3LYP + &END XC_FUNCTIONAL + &HF + &INTERACTION_POTENTIAL + POTENTIAL_TYPE MIX_CL_TRUNC + CUTOFF_RADIUS 5.0 + OMEGA 0.33 + SCALE_COULOMB 0.19 + SCALE_LONGRANGE 0.46 + T_C_G_DATA t_c_g.dat + &END + &SCREENING + EPS_SCHWARZ 1.0E-10 + &END + FRACTION 1.0 + &END + ! In CP2K versions lower than v7, this part is required for TDDFT calculations + &XC_GRID + XC_DERIV SPLINE2_SMOOTH + &END XC_GRID + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + PARAMETER_FILE_NAME dftd3.dat + TYPE DFTD3 + REFERENCE_FUNCTIONAL PBE + R_CUTOFF [angstrom] 5.0 + &END + &END VDW_POTENTIAL + &END XC + &PRINT + &MULLIKEN OFF + &END + &HIRSHFELD OFF + &END + &MO ON + FILENAME tio2 + EIGENVECTORS F + EIGENVALUES F + NDIGITS 8 + &END + &PDOS + APPEND T + COMPONENTS T + FILENAME tio2 + &END + &MO_MOLDEN ON + FILENAME + NDIGITS 8 + GTO_KIND SPHERICAL + &END + &END PRINT + &END DFT + &SUBSYS + + &CELL + A 10.000000000 0.0000000000 0.0000000000 + B 0.0000000000 10.000000000 0.0000000000 + C 0.0000000000 0.0000000000 10.000000000 + PERIODIC NONE + &END CELL + + &TOPOLOGY + COORD_FILE_NAME TiO2_unit_cell.xyz + COORD_FILE_FORMAT XYZ + &CENTER_COORDINATES T + &END + ! Only in case you use cif file + !&GENERATE + ! REORDER T + !&END + &END + + &KIND Ti + BASIS_SET DZVP-MOLOPT-PBE0-GTH-q12 + POTENTIAL GTH-PBE0-q12 + &END KIND + &KIND O + BASIS_SET DZVP-MOLOPT-PBE0-GTH-q6 + POTENTIAL GTH-PBE0-q6 + &END KIND + &END SUBSYS + &END FORCE_EVAL + + + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/run.py b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/run.py new file mode 100755 index 0000000..ac52592 --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/run.py @@ -0,0 +1,94 @@ +import os +import sys +import libra_py.packages.cp2k.methods as CP2K_methods +from libra_py.workflows.nbra import step2 + + +path = os.getcwd() +params = {} + +# number of processors +params['nprocs'] = 12 + +# The mpi executable +# The executable can be srun, mpiexe, mpirun, etc. If you're using slurm for job submission and +# you want to use Intel compiled version of CP2K, use 'srun' as your executable. Since we are using GNU-based +# executable, we use the OpenMP 'mpirun' +params['mpi_executable'] = 'mpirun' + +# CP2K executable +# You can choose any of these compiled versions but please note that you should first load all the required +# dependencies in the "submit" file and not here. Also, note that the Intel compiled version can obly run on specific nodes on UB CCR. +# Other users need to adapt this based on their own environments. + +# CP2K v23.1 compiled with GNU compilers v11.2.0 + Intel MKL v2020.2 + OpenMP v4.1.1, Runs on all general compte and faculty cluster nodes. Other dependencies for this compiled version are: +# DFLAGS = -D__parallel -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__COSMA -D__ELPA -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA +params['cp2k_exe'] = 'cp2k.psmp' + +# Leave this part for Libra +params['istep'] = 2729 +params['fstep'] = 2863 + +# Lowest and highest orbital, Here HOMO is 48 +params['lowest_orbital'] = 56-20 +params['highest_orbital'] = 57+21 + +# extended tight-binding calculation type +params['isxTB'] = False +# unrestricted spin configuration +params['isUKS'] = False +# Periodic calculations flag +params['is_periodic'] = False +# Set the cell parameters for periodic calculations +if params['is_periodic']: + params['A_cell_vector'] = [4.6532721519, 0.0000000000, 0.0000000000] + params['B_cell_vector'] = [0.0000000000, 4.6532721519, 0.0000000000] + params['C_cell_vector'] = [0.0000000000, 0.0000000000, 2.9692029953] + params['periodicity_type'] = 'XYZ' + # Set the origin for generating the translational vectors (for creating Bloch type functions) + origin = [0,0,0] + tr_vecs = params['translational_vectors'] = CP2K_methods.generate_translational_vectors(origin, [2,2,2], + params['periodicity_type']) + + print('The translational vectors for the current periodic system are:\n') + print(tr_vecs) + print(F'Will compute the S^AO between R(0,0,0) and {tr_vecs.shape[0]+1} translational vectors') + +# The AO overlaps in spherical or Cartesian coordinates +params['is_spherical'] = True +# Remove the molden files, which are large files for some systems, +# after the computaion is done for tha system +params['remove_molden'] = True + +# Cube visualization using VMD +# For the TiO2 unit cell we do not visualize the cube files, +params['cube_visualization'] = True +if params['cube_visualization']: + # The only parts that we will change in this template are loading the cubes and rendering the images. + params['vmd_input_template'] = '../vmd_cube_template.tcl' + params['states_to_plot'] = [56,57] + params['plot_phase_corrected'] = True + params['vmd_exe'] = 'vmd' + params['tachyon_exe'] = '/util/academic/vmd/1.9.2/lib/vmd/tachyon_LINUXAMD64' + params['x_pixels'] = 1024 + params['y_pixels'] = 1024 + params['image_format'] = 'bmp' + params['remove_cube'] = True + params['all_images'] = path + '/../all_images' + +# The results are stored in this folder +params['res_dir'] = path + '/../res' +params['all_pdosfiles'] = path + '/../all_pdosfiles' +params['all_logfiles'] = path + '/../all_logfiles' +# If the xTB calculations are needed, we need an OT procedure +params['cp2k_ot_input_template'] = path + '/../es_ot_temp.inp' +params['cp2k_diag_input_template'] = path + '/../es_diag_temp.inp' +# The trajectory xyz file path +# Note that since it will be run in one of the jobs folders +# we need to put one more .. so that it can recognize the file +params['trajectory_xyz_filename'] = path + '/../dynamics_AIMD.xyz' + + + +step2.run_cp2k_libint_step2(params) + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/run_template.py b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/run_template.py new file mode 100755 index 0000000..46c0284 --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/run_template.py @@ -0,0 +1,95 @@ +import os +import sys +import libra_py.packages.cp2k.methods as CP2K_methods +from libra_py.workflows.nbra import step2 + + +path = os.getcwd() +params = {} + +params['restart_file'] = True +# number of processors +params['nprocs'] = 4 + +# The mpi executable +# The executable can be srun, mpiexe, mpirun, etc. If you're using slurm for job submission and +# you want to use Intel compiled version of CP2K, use 'srun' as your executable. Since we are using GNU-based +# executable, we use the OpenMP 'mpirun' +params['mpi_executable'] = 'mpirun' + +# CP2K executable +# You can choose any of these compiled versions but please note that you should first load all the required +# dependencies in the "submit" file and not here. Also, note that the Intel compiled version can obly run on specific nodes on UB CCR. +# Other users need to adapt this based on their own environments. + +# CP2K v23.1 compiled with GNU compilers v11.2.0 + Intel MKL v2020.2 + OpenMP v4.1.1, Runs on all general compte and faculty cluster nodes. Other dependencies for this compiled version are: +# DFLAGS = -D__parallel -D__MKL -D__FFTW3 -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__COSMA -D__ELPA -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA +params['cp2k_exe'] = 'cp2k.psmp' + +# Leave this part for Libra +params['istep'] = +params['fstep'] = + +# Lowest and highest orbital, Here HOMO is 24 +params['lowest_orbital'] = 24-15 +params['highest_orbital'] = 25+15 + +# extended tight-binding calculation type +params['isxTB'] = False +# unrestricted spin configuration +params['isUKS'] = False +# Periodic calculations flag +params['is_periodic'] = False +# Set the cell parameters for periodic calculations +if params['is_periodic']: + params['A_cell_vector'] = [4.6532721519, 0.0000000000, 0.0000000000] + params['B_cell_vector'] = [0.0000000000, 4.6532721519, 0.0000000000] + params['C_cell_vector'] = [0.0000000000, 0.0000000000, 2.9692029953] + params['periodicity_type'] = 'XYZ' + # Set the origin for generating the translational vectors (for creating Bloch type functions) + origin = [0,0,0] + tr_vecs = params['translational_vectors'] = CP2K_methods.generate_translational_vectors(origin, [2,2,2], + params['periodicity_type']) + + print('The translational vectors for the current periodic system are:\n') + print(tr_vecs) + print(F'Will compute the S^AO between R(0,0,0) and {tr_vecs.shape[0]+1} translational vectors') + +# The AO overlaps in spherical or Cartesian coordinates +params['is_spherical'] = True +# Remove the molden files, which are large files for some systems, +# after the computaion is done for tha system +params['remove_molden'] = True + +# Cube visualization using VMD +# For the TiO2 unit cell we do not visualize the cube files, +params['cube_visualization'] = False +if params['cube_visualization']: + # The only parts that we will change in this template are loading the cubes and rendering the images. + params['vmd_input_template'] = '../vmd_cube_template.tcl' + params['states_to_plot'] = [24,25] + params['plot_phase_corrected'] = True + params['vmd_exe'] = 'vmd' + params['tachyon_exe'] = '/util/academic/vmd/1.9.2/lib/vmd/tachyon_LINUXAMD64' + params['x_pixels'] = 1024 + params['y_pixels'] = 1024 + params['image_format'] = 'bmp' + params['remove_cube'] = True + params['all_images'] = path + '/../all_images' + +# The results are stored in this folder +params['res_dir'] = path + '/../res' +params['all_pdosfiles'] = path + '/../all_pdosfiles' +params['all_logfiles'] = path + '/../all_logfiles' +# If the xTB calculations are needed, we need an OT procedure +params['cp2k_ot_input_template'] = path + '/../es_ot_temp.inp' +params['cp2k_diag_input_template'] = path + '/../es_diag_temp.inp' +# The trajectory xyz file path +# Note that since it will be run in one of the jobs folders +# we need to put one more .. so that it can recognize the file +params['trajectory_xyz_filename'] = path + '/../dynamics_AIMD-aligned_100K.xyz' + + + +step2.run_cp2k_libint_step2(params) + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/submit_template.slm b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/submit_template.slm new file mode 100755 index 0000000..7e43c0b --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/submit_template.slm @@ -0,0 +1,25 @@ +#!/bin/bash -l +#SBATCH --account=alexeyak +#SBATCH --partition=valhalla --qos=valhalla +#SBATCH --clusters=faculty +##SBATCH --partition=general-compute --qos=general-compute +##SBATCH --clusters=ub-hpc +##SBATCH --partition=scavenger --qos=scavenger +#SBATCH --time=72:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=64000 +###SBATCH -C CPU-Gold-6130 +###SBATCH --mail-user=mshakiba@buffalo.edu +echo "SLURM_JOBID="$SLURM_JOBID +echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST +echo "SLURM_NNODES="$SLURM_NNODES +echo "SLURMTMPDIR="$SLURMTMPDIR +echo "working directory="$SLURM_SUBMIT_DIR + +module use /projects/academic/cyberwksp21/MODULES +module load cp2k/v24/avx512 +module load libra/devel +python run.py + diff --git a/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/vmd_cube_template.tcl b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/vmd_cube_template.tcl new file mode 100755 index 0000000..7423a8d --- /dev/null +++ b/full_example_TiO2_2_100K/step2_TDDFT_Excitations/inputs/vmd_cube_template.tcl @@ -0,0 +1,23 @@ +mol load cube job1/Diag_992-WFN_04608_1-1_0.cube +display projection Orthographic +mol modstyle 0 0 CPK 1.000000 0.300000 12.000000 12.000000 +display depthcue off +color Display Background white +axes location Off +mol color Name +mol representation CPK 1.000000 0.300000 12.000000 12.000000 +mol selection all +mol material Opaque +mol addrep 0 +mol modcolor 1 0 ColorID 0 +mol modstyle 1 0 Isosurface 0.010000 0 0 0 1 1 +mol color ColorID 0 +mol representation Isosurface 0.010000 0 0 0 1 1 +mol selection all +mol material Opaque +mol addrep 0 +mol modcolor 2 0 ColorID 1 +mol modstyle 2 0 Isosurface -0.010000 0 0 0 1 1 +scale by 0.833000 + +render Tachyon Diag_992-WFN_04608_1-1_0 "/util/academic/vmd/1.9.2/lib/vmd/tachyon_LINUXAMD64 -aasamples 12 %s -format TGA -res 2048 2048 -o %s.tga" diff --git a/full_example_TiO2_2_100K/step3_NACs/README.md b/full_example_TiO2_2_100K/step3_NACs/README.md new file mode 100755 index 0000000..da0f1af --- /dev/null +++ b/full_example_TiO2_2_100K/step3_NACs/README.md @@ -0,0 +1,19 @@ +**inputs and scripts to be in the same directory to start the calculation** + +**inputs**: + +`step3_NACs.py` is the key file in which again the Active Space has to be defined (consistent with the previous step), as well as the number of states. + +The `submit_template.slm` file is the one which will be submitted and runs the python `step3_NACs.py` + + +**outputs**: + +This directory contains multiple compressed files with nonadiabatic couplings and energy gap data, generated after ths step is properly run. +Also includes scripts for plotting the energy gap and NAC probability distributions for two cases: (1) between the ground state and the first excited state (related to ground-state recombination) and (2) between all excited states (related to relaxation from a higher-energy initial state). + +All output files are included in the various `step3_TiO2_100K_part*.tar.bz2`. + +To unpack, decompress each file separately: + + tar -xvjf `step3_TiO2...` diff --git a/full_example_TiO2_2_100K/step3_NACs/inputs/step3_NACs.py b/full_example_TiO2_2_100K/step3_NACs/inputs/step3_NACs.py new file mode 100755 index 0000000..cfbb3f9 --- /dev/null +++ b/full_example_TiO2_2_100K/step3_NACs/inputs/step3_NACs.py @@ -0,0 +1,15 @@ +import os +from libra_py.workflows.nbra import step3 + +params_mb_sd = { + 'lowest_orbital': 24, 'highest_orbital': 24, 'num_occ_states': 15, 'num_unocc_states': 15, + 'isUKS': 0, 'number_of_states': 15, 'tolerance': 0.01, 'verbosity': 0, 'use_multiprocessing': False, 'nprocs': 4, + 'is_many_body': True, 'time_step': 1.0, 'es_software': 'cp2k', + 'path_to_npz_files': os.getcwd()+'/../../step2_TDDFT_excitations/res', + 'logfile_directory': os.getcwd()+'/../../step2_TDDFT_excitations/all_logfiles/', + 'path_to_save_sd_Hvibs': os.getcwd()+'/res-mb-sd-DFT', + 'outdir': os.getcwd()+'/res-mb-sd-DFT', 'start_time': 1000, 'finish_time': 4000, 'sorting_type': 'energy', + } + +step3.run_step3_sd_nacs_libint(params_mb_sd) + diff --git a/full_example_TiO2_2_100K/step3_NACs/inputs/submit_template.slm b/full_example_TiO2_2_100K/step3_NACs/inputs/submit_template.slm new file mode 100755 index 0000000..5c96e24 --- /dev/null +++ b/full_example_TiO2_2_100K/step3_NACs/inputs/submit_template.slm @@ -0,0 +1,38 @@ +#!/bin/sh -l +#SBATCH --account=alexeyak +##SBATCH --partition=valhalla --qos=valhalla +##SBATCH --clusters=faculty +#SBATCH --partition=general-compute --qos=general-compute +#SBATCH --clusters=ub-hpc +##SBATCH --partition=scavenger --qos=scavenger +#SBATCH --time=72:00:00 +##SBATCH --constraint=CPU-Gold-6230|CPU-Gold-6130|CPU-Gold-6330 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=10 +##SBATCH --constraint=AVX2 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=120000 +##SBATCH --constraint=AVX512 +##SBATCH --mail-user=mshakiba@buffalo.edu +#SBATCH --mail-user=qingxinz@buffalo.edu +#SBATCH --mail-type="ALL" + +#module use /projects/academic/cyberwksp21/MODULES +#module load cp2k/v24/avx512 + +#mpirun -np 9 cp2k.psmp -i mg_C60.inp -o out.log + +echo "SLURM_JOBID="$SLURM_JOBID +echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST +echo "SLURM_NNODES="$SLURM_NNODES +echo "SLURMTMPDIR="$SLURMTMPDIR +echo "working directory="$SLURM_SUBMIT_DIR +lscpu +#module load ccrsoft/legacy +module use /projects/academic/cyberwksp21/Modules +module load jupyter +which python +python step3_NACs.py + + + diff --git a/full_example_TiO2_2_100K/step4_NAMD/README.md b/full_example_TiO2_2_100K/step4_NAMD/README.md new file mode 100755 index 0000000..63d88b3 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/README.md @@ -0,0 +1,28 @@ +**inputs and scripts to be in the same directory to start the calculation** + +**inputs**: + +`NAMD_FSSH.py`; `NAMD_DISH.py`; `NAMD_MSDM.py`: scripts for performinig the NA-MD runs following different TSH schemes. + +`recipes`: Various combinations of parameters, chosen to represent particular known method. In principle, don't modify those. + +The `submit_*.slm` files are used to run the `NAMD_*` files in a HPC. + +**outputs**: + +All output files are included in the two compressed files.. + +To unpack, decompress each file separately: + + tar -xvjf `step4_FSSH_TiO2_2_100K.tar.bz2` + tar -xvjf `step4_DISH_TiO2_2_100K.tar.bz2` + + +This directory also contains: + +`GS_populations.py`— script for plotting the ground-state population evolution for both FSSH and DISH results. +`single_exponential_decay.py`; `bi_exponential_decay.py`; `stretched_exponential_decay.py`- 3 scripts that read data from Step 3 and Step 4, plots the average excitation energy decay to S1 and +fits the decay with three functions (Stretched exponential, Bi-exponential, Single exponential). These scripts plot the raw average energy (cyan) with ±1σ standard deviation across trajectories (gray), smoothed average (red), and fit (black dashed). Horizontal lines mark the initial energy (green) and the population-weighted S₁ energy (blue), toward which the +system decays. They are prepared for invoking just the DISH results but can be easily modified to account for FSSH evolution as well. +Also includes scripts for plotting the energy gap and NAC probability distributions for two cases: (1) between the ground state and the first excited state (related to ground-state recombination) and (2) between all excited states (related to relaxation from a higher-energy initial state). + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_DISH.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_DISH.py new file mode 100755 index 0000000..4f732c3 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_DISH.py @@ -0,0 +1,157 @@ +import os, glob, time, h5py, warnings +import multiprocessing as mp +import matplotlib.pyplot as plt # plots +import numpy as np +import scipy.sparse as sp +from scipy.optimize import curve_fit +from liblibra_core import * +import util.libutil as comn +import libra_py +from libra_py import units, data_conv #, dynamics_plotting +import libra_py.dynamics.tsh.compute as tsh_dynamics +#import libra_py.dynamics.tsh.plot as tsh_dynamics_plot +#import libra_py.data_savers as data_savers +import libra_py.workflows.nbra.decoherence_times as decoherence_times +import libra_py.data_visualize +from recipes import dish_rev2023_nbra, fssh_nbra, fssh2_nbra, gfsh_nbra, ida_nbra, mash_nbra, msdm_nbra +#from matplotlib.mlab import griddata +#%matplotlib inline +warnings.filterwarnings('ignore') +path_to_save_sd_Hvibs = '../../step3_NACs/res-mb-sd-DFT' +istep = 1000 # the first timestep to read +fstep = 3990 # the last timestep to read +nsteps = fstep - istep +NSTEPS = nsteps +print(F"Number of steps = {nsteps}") +# ================= Reading the data +#================== Read energies ===================== +E = [] +for step in range(istep,fstep): + energy_filename = F"{path_to_save_sd_Hvibs}/Hvib_ci_{step}_re.npz" + energy_mat = sp.load_npz(energy_filename) + # For data conversion we need to turn np.ndarray to np.array so that + # we can use data_conv.nparray2CMATRIX + E.append( np.array( np.diag( energy_mat.todense() ) ) ) +E = np.array(E) +NSTATES = E[0].shape[0] +#================== Read time-overlap ===================== +St = [] +for step in range(istep,fstep): + St_filename = F"{path_to_save_sd_Hvibs}/St_ci_{step}_re.npz" + St_mat = sp.load_npz(St_filename) + St.append( np.array( St_mat.todense() ) ) +St = np.array(St) +#================ Compute NACs and vibronic Hamiltonians along the trajectory ============ +NAC = [] +Hvib = [] +for c, step in enumerate(range(istep,fstep)): + nac_filename = F"{path_to_save_sd_Hvibs}/Hvib_ci_{step}_im.npz" + nac_mat = sp.load_npz(nac_filename) + NAC.append( np.array( nac_mat.todense() ) ) + Hvib.append( np.diag(E[c, :])*(1.0+1j*0.0) - (0.0+1j)*nac_mat[:, :] ) +NAC = np.array(NAC) +Hvib = np.array(Hvib) +class abstr_class: + pass +def compute_model(q, params, full_id): + timestep = params["timestep"] + nst = params["nstates"] + obj = abstr_class() + obj.ham_adi = data_conv.nparray2CMATRIX( np.diag(E[timestep, : ]) ) + obj.nac_adi = data_conv.nparray2CMATRIX( NAC[timestep, :, :] ) + obj.hvib_adi = data_conv.nparray2CMATRIX( Hvib[timestep, :, :] ) + obj.basis_transform = CMATRIX(nst,nst); obj.basis_transform.identity() #basis_transform + obj.time_overlap_adi = data_conv.nparray2CMATRIX( St[timestep, :, :] ) + + return obj +#print('Number of steps:', NSTEPS) +#print('Number of states:', NSTATES) +# ================= Computing the energy gaps and decoherence times +HAM_RE = [] +for step in range(E.shape[0]): + HAM_RE.append( data_conv.nparray2CMATRIX( np.diag(E[step, : ]) ) ) +# Average decoherence times and rates +tau, rates = decoherence_times.decoherence_times_ave([HAM_RE], [0], NSTEPS, 0) +# Computes the energy gaps between all states for all steps +dE = decoherence_times.energy_gaps_ave([HAM_RE], [0], NSTEPS) +# Decoherence times in fs +deco_times = data_conv.MATRIX2nparray(tau) * units.au2fs +# Zero all the diagonal elements of the decoherence matrix +np.fill_diagonal(deco_times, 0) +# Saving the average decoherence times +np.savetxt('decoherence_times.txt',deco_times.real) +# Computing the average energy gaps +gaps = MATRIX(NSTATES, NSTATES) +for step in range(NSTEPS): + gaps += dE[step] +gaps /= NSTEPS +rates.show_matrix("decoherence_rates.txt") +gaps.show_matrix("average_gaps.txt") +#sys.exit(0) +#================== Model parameters ==================== +model_params = { "timestep":0, "icond":0, "model0":0, "nstates":NSTATES } +#=============== Some automatic variables, related to the settings above =================== +#=============== Some automatic variables, related to the settings above =================== +############# +NSTEPS = 6000 +dyn_general = { "nsteps":NSTEPS, "ntraj":200, "nstates":NSTATES, "dt":1.0*units.fs2au, + "decoherence_rates":rates, "ave_gaps":gaps, + "progress_frequency":0.1, "which_adi_states":range(NSTATES), "which_dia_states":range(NSTATES), + "mem_output_level":2, + "properties_to_save":[ "timestep", "time","se_pop_adi", "sh_pop_adi" ], + "prefix":F"NBRA", "prefix2":F"NBRA", "isNBRA":0, "nfiles": nsteps-1 + } +#dyn_general.update({"ham_update_method":2}) +# +#dyn_general.update( {"ham_transform_method":0 }) +# +#dyn_general.update( {"time_overlap_method":0 }) +# +#dyn_general.update({"nac_update_method":0 }) +# +#dyn_general.update( {"hvib_update_method":0 }) +# +#dyn_general.update( {"force_method":0, "rep_force":1} ) +# +#dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) +########################################################## +#============== Select the method ===================== +dish_rev2023_nbra.load(dyn_general); prf = "DISH" # DISH +#fssh_nbra.load(dyn_general); prf = "FSSH" # FSSH +#fssh2_nbra.load(dyn_general); prf = "FSSH2" # FSSH2 +#gfsh_nbra.load(dyn_general); prf = "GFSH" # GFSH +#ida_nbra.load(dyn_general); prf = "IDA" # IDA +#mash_nbra.load(dyn_general); prf = "MASH" # MASH +#msdm_nbra.load(dyn_general); prf = "MSDM" # MSDM +########################################################## +#=================== Initial conditions ======================= +#============== Nuclear DOF: these parameters don't matter much in the NBRA calculations =============== +nucl_params = {"ndof":1, "init_type":3, "q":[-10.0], "p":[0.0], "mass":[2000.0], "force_constant":[0.01], "verbosity":-1 } +#============== Electronic DOF: Amplitudes are sampled ======== +elec_params = {"ndia":NSTATES, "nadi":NSTATES, "verbosity":-1, "init_dm_type":0} +########### +istate = 6 +########### +elec_params.update( {"init_type":1, "rep":1, "istate":istate } ) # how to initialize: random phase, adiabatic representation +if prf=="MASH": + istates = list(np.zeros(NSTATES)) + istates[istate] = 1.0 + elec_params.update( {"init_type":4, "rep":1, "istate":3, "istates":istates } ) # different initialization for MASH +def function1(icond): +# time.sleep(rnd.uniform(0.0, 1.0) * 20 ) + time.sleep(icond * 0.01 ) + rnd = Random() + mdl = dict(model_params) + mdl.update({"icond": icond}) #create separate cop + dyn_gen = dict(dyn_general) + dyn_gen.update({"prefix":F"{prf}_icond_{icond}", "prefix2":F"{prf}_icond_{icond}" }) + res = tsh_dynamics.generic_recipe(dyn_gen, compute_model, mdl, elec_params, nucl_params, rnd) +################################ +nthreads = 4 +ICONDS = list(range(1,6000,200)) +################################ +pool = mp.Pool(nthreads) +pool.map(function1, ICONDS) +pool.close() +pool.join() + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_FSSH.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_FSSH.py new file mode 100755 index 0000000..921e58b --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_FSSH.py @@ -0,0 +1,157 @@ +import os, glob, time, h5py, warnings +import multiprocessing as mp +import matplotlib.pyplot as plt # plots +import numpy as np +import scipy.sparse as sp +from scipy.optimize import curve_fit +from liblibra_core import * +import util.libutil as comn +import libra_py +from libra_py import units, data_conv #, dynamics_plotting +import libra_py.dynamics.tsh.compute as tsh_dynamics +#import libra_py.dynamics.tsh.plot as tsh_dynamics_plot +#import libra_py.data_savers as data_savers +import libra_py.workflows.nbra.decoherence_times as decoherence_times +import libra_py.data_visualize +from recipes import dish_nbra, fssh_nbra, fssh2_nbra, gfsh_nbra, ida_nbra, mash_nbra, msdm_nbra +#from matplotlib.mlab import griddata +#%matplotlib inline +warnings.filterwarnings('ignore') +path_to_save_sd_Hvibs = '../../step3_NACs/res-mb-sd-DFT' +istep = 1000 # the first timestep to read +fstep = 3990 # the last timestep to read +nsteps = fstep - istep +NSTEPS = nsteps +print(F"Number of steps = {nsteps}") +# ================= Reading the data +#================== Read energies ===================== +E = [] +for step in range(istep,fstep): + energy_filename = F"{path_to_save_sd_Hvibs}/Hvib_ci_{step}_re.npz" + energy_mat = sp.load_npz(energy_filename) + # For data conversion we need to turn np.ndarray to np.array so that + # we can use data_conv.nparray2CMATRIX + E.append( np.array( np.diag( energy_mat.todense() ) ) ) +E = np.array(E) +NSTATES = E[0].shape[0] +#================== Read time-overlap ===================== +St = [] +for step in range(istep,fstep): + St_filename = F"{path_to_save_sd_Hvibs}/St_ci_{step}_re.npz" + St_mat = sp.load_npz(St_filename) + St.append( np.array( St_mat.todense() ) ) +St = np.array(St) +#================ Compute NACs and vibronic Hamiltonians along the trajectory ============ +NAC = [] +Hvib = [] +for c, step in enumerate(range(istep,fstep)): + nac_filename = F"{path_to_save_sd_Hvibs}/Hvib_ci_{step}_im.npz" + nac_mat = sp.load_npz(nac_filename) + NAC.append( np.array( nac_mat.todense() ) ) + Hvib.append( np.diag(E[c, :])*(1.0+1j*0.0) - (0.0+1j)*nac_mat[:, :] ) +NAC = np.array(NAC) +Hvib = np.array(Hvib) +class abstr_class: + pass +def compute_model(q, params, full_id): + timestep = params["timestep"] + nst = params["nstates"] + obj = abstr_class() + obj.ham_adi = data_conv.nparray2CMATRIX( np.diag(E[timestep, : ]) ) + obj.nac_adi = data_conv.nparray2CMATRIX( NAC[timestep, :, :] ) + obj.hvib_adi = data_conv.nparray2CMATRIX( Hvib[timestep, :, :] ) + obj.basis_transform = CMATRIX(nst,nst); obj.basis_transform.identity() #basis_transform + obj.time_overlap_adi = data_conv.nparray2CMATRIX( St[timestep, :, :] ) + + return obj +#print('Number of steps:', NSTEPS) +#print('Number of states:', NSTATES) +# ================= Computing the energy gaps and decoherence times +HAM_RE = [] +for step in range(E.shape[0]): + HAM_RE.append( data_conv.nparray2CMATRIX( np.diag(E[step, : ]) ) ) +# Average decoherence times and rates +tau, rates = decoherence_times.decoherence_times_ave([HAM_RE], [0], NSTEPS, 0) +# Computes the energy gaps between all states for all steps +dE = decoherence_times.energy_gaps_ave([HAM_RE], [0], NSTEPS) +# Decoherence times in fs +deco_times = data_conv.MATRIX2nparray(tau) * units.au2fs +# Zero all the diagonal elements of the decoherence matrix +np.fill_diagonal(deco_times, 0) +# Saving the average decoherence times +np.savetxt('decoherence_times.txt',deco_times.real) +# Computing the average energy gaps +gaps = MATRIX(NSTATES, NSTATES) +for step in range(NSTEPS): + gaps += dE[step] +gaps /= NSTEPS +rates.show_matrix("decoherence_rates.txt") +gaps.show_matrix("average_gaps.txt") +#sys.exit(0) +#================== Model parameters ==================== +model_params = { "timestep":0, "icond":0, "model0":0, "nstates":NSTATES } +#=============== Some automatic variables, related to the settings above =================== +#=============== Some automatic variables, related to the settings above =================== +############# +NSTEPS = 6000 +dyn_general = { "nsteps":NSTEPS, "ntraj":200, "nstates":NSTATES, "dt":1.0*units.fs2au, + "decoherence_rates":rates, "ave_gaps":gaps, + "progress_frequency":0.1, "which_adi_states":range(NSTATES), "which_dia_states":range(NSTATES), + "mem_output_level":2, + "properties_to_save":[ "timestep", "time","se_pop_adi", "sh_pop_adi" ], + "prefix":F"NBRA", "prefix2":F"NBRA", "isNBRA":0, "nfiles": nsteps-1 + } +#dyn_general.update({"ham_update_method":2}) +# +#dyn_general.update( {"ham_transform_method":0 }) +# +#dyn_general.update( {"time_overlap_method":0 }) +# +#dyn_general.update({"nac_update_method":0 }) +# +#dyn_general.update( {"hvib_update_method":0 }) +# +#dyn_general.update( {"force_method":0, "rep_force":1} ) +# +#dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) +########################################################## +#============== Select the method ===================== +#dish_nbra.load(dyn_general); prf = "DISH" # DISH +fssh_nbra.load(dyn_general); prf = "FSSH" # FSSH +#fssh2_nbra.load(dyn_general); prf = "FSSH2" # FSSH2 +#gfsh_nbra.load(dyn_general); prf = "GFSH" # GFSH +#ida_nbra.load(dyn_general); prf = "IDA" # IDA +#mash_nbra.load(dyn_general); prf = "MASH" # MASH +#msdm_nbra.load(dyn_general); prf = "MSDM" # MSDM +########################################################## +#=================== Initial conditions ======================= +#============== Nuclear DOF: these parameters don't matter much in the NBRA calculations =============== +nucl_params = {"ndof":1, "init_type":3, "q":[-10.0], "p":[0.0], "mass":[2000.0], "force_constant":[0.01], "verbosity":-1 } +#============== Electronic DOF: Amplitudes are sampled ======== +elec_params = {"ndia":NSTATES, "nadi":NSTATES, "verbosity":-1, "init_dm_type":0} +########### +istate = 6 +########### +elec_params.update( {"init_type":1, "rep":1, "istate":istate } ) # how to initialize: random phase, adiabatic representation +if prf=="MASH": + istates = list(np.zeros(NSTATES)) + istates[istate] = 1.0 + elec_params.update( {"init_type":4, "rep":1, "istate":3, "istates":istates } ) # different initialization for MASH +def function1(icond): +# time.sleep(rnd.uniform(0.0, 1.0) * 20 ) + time.sleep(icond * 0.01 ) + rnd = Random() + mdl = dict(model_params) + mdl.update({"icond": icond}) #create separate cop + dyn_gen = dict(dyn_general) + dyn_gen.update({"prefix":F"{prf}_icond_{icond}", "prefix2":F"{prf}_icond_{icond}" }) + res = tsh_dynamics.generic_recipe(dyn_gen, compute_model, mdl, elec_params, nucl_params, rnd) +################################ +nthreads = 4 +ICONDS = list(range(1,6000,200)) +################################ +pool = mp.Pool(nthreads) +pool.map(function1, ICONDS) +pool.close() +pool.join() + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_MSDM.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_MSDM.py new file mode 100755 index 0000000..1a2e145 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/NAMD_MSDM.py @@ -0,0 +1,157 @@ +import os, glob, time, h5py, warnings +import multiprocessing as mp +import matplotlib.pyplot as plt # plots +import numpy as np +import scipy.sparse as sp +from scipy.optimize import curve_fit +from liblibra_core import * +import util.libutil as comn +import libra_py +from libra_py import units, data_conv #, dynamics_plotting +import libra_py.dynamics.tsh.compute as tsh_dynamics +#import libra_py.dynamics.tsh.plot as tsh_dynamics_plot +#import libra_py.data_savers as data_savers +import libra_py.workflows.nbra.decoherence_times as decoherence_times +import libra_py.data_visualize +from recipes import dish_nbra, fssh_nbra, fssh2_nbra, gfsh_nbra, ida_nbra, mash_nbra, msdm_nbra +#from matplotlib.mlab import griddata +#%matplotlib inline +warnings.filterwarnings('ignore') +path_to_save_sd_Hvibs = '../../step3_NACs/res-mb-sd-DFT' +istep = 1000 # the first timestep to read +fstep = 3990 # the last timestep to read +nsteps = fstep - istep +NSTEPS = nsteps +print(F"Number of steps = {nsteps}") +# ================= Reading the data +#================== Read energies ===================== +E = [] +for step in range(istep,fstep): + energy_filename = F"{path_to_save_sd_Hvibs}/Hvib_ci_{step}_re.npz" + energy_mat = sp.load_npz(energy_filename) + # For data conversion we need to turn np.ndarray to np.array so that + # we can use data_conv.nparray2CMATRIX + E.append( np.array( np.diag( energy_mat.todense() ) ) ) +E = np.array(E) +NSTATES = E[0].shape[0] +#================== Read time-overlap ===================== +St = [] +for step in range(istep,fstep): + St_filename = F"{path_to_save_sd_Hvibs}/St_ci_{step}_re.npz" + St_mat = sp.load_npz(St_filename) + St.append( np.array( St_mat.todense() ) ) +St = np.array(St) +#================ Compute NACs and vibronic Hamiltonians along the trajectory ============ +NAC = [] +Hvib = [] +for c, step in enumerate(range(istep,fstep)): + nac_filename = F"{path_to_save_sd_Hvibs}/Hvib_ci_{step}_im.npz" + nac_mat = sp.load_npz(nac_filename) + NAC.append( np.array( nac_mat.todense() ) ) + Hvib.append( np.diag(E[c, :])*(1.0+1j*0.0) - (0.0+1j)*nac_mat[:, :] ) +NAC = np.array(NAC) +Hvib = np.array(Hvib) +class abstr_class: + pass +def compute_model(q, params, full_id): + timestep = params["timestep"] + nst = params["nstates"] + obj = abstr_class() + obj.ham_adi = data_conv.nparray2CMATRIX( np.diag(E[timestep, : ]) ) + obj.nac_adi = data_conv.nparray2CMATRIX( NAC[timestep, :, :] ) + obj.hvib_adi = data_conv.nparray2CMATRIX( Hvib[timestep, :, :] ) + obj.basis_transform = CMATRIX(nst,nst); obj.basis_transform.identity() #basis_transform + obj.time_overlap_adi = data_conv.nparray2CMATRIX( St[timestep, :, :] ) + + return obj +#print('Number of steps:', NSTEPS) +#print('Number of states:', NSTATES) +# ================= Computing the energy gaps and decoherence times +HAM_RE = [] +for step in range(E.shape[0]): + HAM_RE.append( data_conv.nparray2CMATRIX( np.diag(E[step, : ]) ) ) +# Average decoherence times and rates +tau, rates = decoherence_times.decoherence_times_ave([HAM_RE], [0], NSTEPS, 0) +# Computes the energy gaps between all states for all steps +dE = decoherence_times.energy_gaps_ave([HAM_RE], [0], NSTEPS) +# Decoherence times in fs +deco_times = data_conv.MATRIX2nparray(tau) * units.au2fs +# Zero all the diagonal elements of the decoherence matrix +np.fill_diagonal(deco_times, 0) +# Saving the average decoherence times +np.savetxt('decoherence_times.txt',deco_times.real) +# Computing the average energy gaps +gaps = MATRIX(NSTATES, NSTATES) +for step in range(NSTEPS): + gaps += dE[step] +gaps /= NSTEPS +rates.show_matrix("decoherence_rates.txt") +gaps.show_matrix("average_gaps.txt") +#sys.exit(0) +#================== Model parameters ==================== +model_params = { "timestep":0, "icond":0, "model0":0, "nstates":NSTATES } +#=============== Some automatic variables, related to the settings above =================== +#=============== Some automatic variables, related to the settings above =================== +############# +NSTEPS = 6000 +dyn_general = { "nsteps":NSTEPS, "ntraj":200, "nstates":NSTATES, "dt":1.0*units.fs2au, + "decoherence_rates":rates, "ave_gaps":gaps, + "progress_frequency":0.1, "which_adi_states":range(NSTATES), "which_dia_states":range(NSTATES), + "mem_output_level":2, + "properties_to_save":[ "timestep", "time","se_pop_adi", "sh_pop_adi" ], + "prefix":F"NBRA", "prefix2":F"NBRA", "isNBRA":0, "nfiles": nsteps-1 + } +#dyn_general.update({"ham_update_method":2}) +# +#dyn_general.update( {"ham_transform_method":0 }) +# +#dyn_general.update( {"time_overlap_method":0 }) +# +#dyn_general.update({"nac_update_method":0 }) +# +#dyn_general.update( {"hvib_update_method":0 }) +# +#dyn_general.update( {"force_method":0, "rep_force":1} ) +# +#dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) +########################################################## +#============== Select the method ===================== +#dish_nbra.load(dyn_general); prf = "DISH" # DISH +#fssh_nbra.load(dyn_general); prf = "FSSH" # FSSH +#fssh2_nbra.load(dyn_general); prf = "FSSH2" # FSSH2 +#gfsh_nbra.load(dyn_general); prf = "GFSH" # GFSH +#ida_nbra.load(dyn_general); prf = "IDA" # IDA +#mash_nbra.load(dyn_general); prf = "MASH" # MASH +msdm_nbra.load(dyn_general); prf = "MSDM" # MSDM +########################################################## +#=================== Initial conditions ======================= +#============== Nuclear DOF: these parameters don't matter much in the NBRA calculations =============== +nucl_params = {"ndof":1, "init_type":3, "q":[-10.0], "p":[0.0], "mass":[2000.0], "force_constant":[0.01], "verbosity":-1 } +#============== Electronic DOF: Amplitudes are sampled ======== +elec_params = {"ndia":NSTATES, "nadi":NSTATES, "verbosity":-1, "init_dm_type":0} +########### +istate = 6 +########### +elec_params.update( {"init_type":1, "rep":1, "istate":istate } ) # how to initialize: random phase, adiabatic representation +if prf=="MASH": + istates = list(np.zeros(NSTATES)) + istates[istate] = 1.0 + elec_params.update( {"init_type":4, "rep":1, "istate":3, "istates":istates } ) # different initialization for MASH +def function1(icond): +# time.sleep(rnd.uniform(0.0, 1.0) * 20 ) + time.sleep(icond * 0.01 ) + rnd = Random() + mdl = dict(model_params) + mdl.update({"icond": icond}) #create separate cop + dyn_gen = dict(dyn_general) + dyn_gen.update({"prefix":F"{prf}_icond_{icond}", "prefix2":F"{prf}_icond_{icond}" }) + res = tsh_dynamics.generic_recipe(dyn_gen, compute_model, mdl, elec_params, nucl_params, rnd) +################################ +nthreads = 4 +ICONDS = list(range(1,6000,200)) +################################ +pool = mp.Pool(nthreads) +pool.map(function1, ICONDS) +pool.close() +pool.join() + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/dish_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/dish_nbra.cpython-37.pyc new file mode 100755 index 0000000..7db5330 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/dish_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/dish_rev2023_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/dish_rev2023_nbra.cpython-37.pyc new file mode 100755 index 0000000..defd302 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/dish_rev2023_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/fssh2_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/fssh2_nbra.cpython-37.pyc new file mode 100755 index 0000000..eeaf7a6 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/fssh2_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/fssh_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/fssh_nbra.cpython-37.pyc new file mode 100755 index 0000000..bcd48b5 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/fssh_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/gfsh_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/gfsh_nbra.cpython-37.pyc new file mode 100755 index 0000000..d9c8cac Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/gfsh_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/ida_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/ida_nbra.cpython-37.pyc new file mode 100755 index 0000000..72e9357 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/ida_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/mash_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/mash_nbra.cpython-37.pyc new file mode 100755 index 0000000..3c1c37d Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/mash_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/msdm_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/msdm_nbra.cpython-37.pyc new file mode 100755 index 0000000..033c852 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/__pycache__/msdm_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/dish_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/dish_nbra.py new file mode 100755 index 0000000..830a90a --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/dish_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/dish_rev2023_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/dish_rev2023_nbra.py new file mode 100755 index 0000000..0feb91a --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/dish_rev2023_nbra.py @@ -0,0 +1,101 @@ +from liblibra_core import * +def load(dyn_general): + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + dyn_general.update({ "decoherence_algo":7}) # new DISH + #=========== Decoherence times (for decoherence options 0 or 4) ================== + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"state_tracking_algo":-1, "do_phase_correction":1}) # 1-point, Hvib integration, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/fssh2_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/fssh2_nbra.py new file mode 100755 index 0000000..1bf2cec --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/fssh2_nbra.py @@ -0,0 +1,120 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + #dyn_general.update({"tsh_method":6 }) # MASH + dyn_general.update({"tsh_method":7 }) # FSSH2 + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/fssh_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/fssh_nbra.py new file mode 100755 index 0000000..e2041c2 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/fssh_nbra.py @@ -0,0 +1,119 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ +# dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + dyn_general.update({"state_tracking_algo":-1, "do_phase_correction":1}) # 1-point, Hvib integration, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/gfsh_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/gfsh_nbra.py new file mode 100755 index 0000000..dcd0030 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/gfsh_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/ida_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/ida_nbra.py new file mode 100755 index 0000000..5e81a42 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/ida_nbra.py @@ -0,0 +1,119 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + #dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"state_tracking_algo":2, "do_phase_correction":1}) # 1-point, Hvib integration, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/mash_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/mash_nbra.py new file mode 100755 index 0000000..0bcb035 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/mash_nbra.py @@ -0,0 +1,119 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + dyn_general.update({"tsh_method":6 }) # MASH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/msdm_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/msdm_nbra.py new file mode 100755 index 0000000..cae4c2e --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/msdm_nbra.py @@ -0,0 +1,119 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + #dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"state_tracking_algo":-1, "do_phase_correction":1}) # 1-point, Hvib integration, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/dish_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/dish_nbra.cpython-37.pyc new file mode 100755 index 0000000..f4a88dc Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/dish_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/dish_rev2023_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/dish_rev2023_nbra.cpython-37.pyc new file mode 100755 index 0000000..11bf718 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/dish_rev2023_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/fssh2_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/fssh2_nbra.cpython-37.pyc new file mode 100755 index 0000000..3a81b52 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/fssh2_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/fssh_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/fssh_nbra.cpython-37.pyc new file mode 100755 index 0000000..012bb6b Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/fssh_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/gfsh_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/gfsh_nbra.cpython-37.pyc new file mode 100755 index 0000000..e0676ad Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/gfsh_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/ida_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/ida_nbra.cpython-37.pyc new file mode 100755 index 0000000..f672a19 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/ida_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/mash_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/mash_nbra.cpython-37.pyc new file mode 100755 index 0000000..0957d37 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/mash_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/msdm_nbra.cpython-37.pyc b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/msdm_nbra.cpython-37.pyc new file mode 100755 index 0000000..821a0c6 Binary files /dev/null and b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/__pycache__/msdm_nbra.cpython-37.pyc differ diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_nbra.py new file mode 100755 index 0000000..830a90a --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_rev2023_gfsh_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_rev2023_gfsh_nbra.py new file mode 100755 index 0000000..2402e14 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_rev2023_gfsh_nbra.py @@ -0,0 +1,122 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0}) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH, old + + #=========== Decoherence options ================= + #dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + #dyn_general.update({ "decoherence_algo":5}) # SHXF + #dyn_general.update({ "decoherence_algo":6}) # MQCXF + dyn_general.update({ "decoherence_algo":7}) # new DISH + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + A = MATRIX(2,2); A.set(0, 0, 10.0); A.set(1,1, 10.0) + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_rev2023_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_rev2023_nbra.py new file mode 100755 index 0000000..aedbbf5 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/dish_rev2023_nbra.py @@ -0,0 +1,122 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0}) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH, old + + #=========== Decoherence options ================= + #dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + #dyn_general.update({ "decoherence_algo":5}) # SHXF + #dyn_general.update({ "decoherence_algo":6}) # MQCXF + dyn_general.update({ "decoherence_algo":7}) # new DISH + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + A = MATRIX(2,2); A.set(0, 0, 10.0); A.set(1,1, 10.0) + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/fssh2_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/fssh2_nbra.py new file mode 100755 index 0000000..1bf2cec --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/fssh2_nbra.py @@ -0,0 +1,120 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + #dyn_general.update({"tsh_method":6 }) # MASH + dyn_general.update({"tsh_method":7 }) # FSSH2 + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/fssh_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/fssh_nbra.py new file mode 100755 index 0000000..95f6e57 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/fssh_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/gfsh_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/gfsh_nbra.py new file mode 100755 index 0000000..dcd0030 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/gfsh_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/ida_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/ida_nbra.py new file mode 100755 index 0000000..d75b438 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/ida_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + #dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/mash_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/mash_nbra.py new file mode 100755 index 0000000..0bcb035 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/mash_nbra.py @@ -0,0 +1,119 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + #dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + dyn_general.update({"tsh_method":6 }) # MASH + + #=========== Decoherence options ================= + dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + #dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + #dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/msdm_nbra.py b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/msdm_nbra.py new file mode 100755 index 0000000..5eb5a75 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/recipes/recipes/msdm_nbra.py @@ -0,0 +1,118 @@ +from liblibra_core import * + +def load(dyn_general): + + # Uncomment one of the options in each of the categories below: + #====== How to update Hamiltonian =================== + #dyn_general.update({"ham_update_method":0}) # don't update any Hamiltonians + #dyn_general.update({"ham_update_method":1}) # recompute only diabatic Hamiltonian, common choice for model Hamiltonians + dyn_general.update({"ham_update_method":2}) # recompute only adiabatic Hamiltonian; use with file-based or on-the-fly workflows + + + #====== How to transform the Hamiltonians between representations ============ + dyn_general.update( {"ham_transform_method":0 }) # don't do any transforms; usually for NBRA or on-the-fly workflows, + # so you don't override the read values + #dyn_general.update( {"ham_transform_method":1 }) # diabatic->adiabatic according to internal diagonalization + #dyn_general.update( {"ham_transform_method":2 }) # diabatic->adiabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":3 }) # adiabatic->diabatic according to internally stored basis transformation matrix + #dyn_general.update( {"ham_transform_method":4 }) # adiabatic->diabatic according to local diabatization method + + #====== How do get the time-overlaps in the dynamics ======== + dyn_general.update( {"time_overlap_method":0 }) # don't update time-overlaps - maybe they are already pre-computed and read + #dyn_general.update( {"time_overlap_method":1 }) # explicitly compute it from the wavefunction info; common for model Hamiltonians + + #================== How to compute NACs =============================== + dyn_general.update({"nac_update_method":0 }) # just read from files + #dyn_general.update({"nac_update_method":1}) # explicit NAC calculations - let's just focus on this one for now + #dyn_general.update({"nac_update_method":2, "nac_algo":0}) # HST algo + #dyn_general.update({"nac_update_method":2, "nac_algo":1}) # NPI algo + + #============== How to compute vibronic Hamiltonian ============== + dyn_general.update( {"hvib_update_method":0 }) # don't update Hvib; maybe because we read it from files + #dyn_general.update( {"hvib_update_method":1 }) # recompute diabatic and adiabatic Hvib from the Ham and NACs in those reps + + #=========== Ehrenfest or state-resolved options =========== + # This is what we use with any of the TSH-based methods - in all cases here, we would + # use "rep_force":1 so that we are guided by the forces derived from the adiabatic surfaces. + # In Ehrenfest cases though, the forces can be computed using only diabatic properties though + dyn_general.update( {"force_method":0, "rep_force":1} ) # don't compute forces + #dyn_general.update( {"force_method":1, "rep_force":1} ) # state-resolved (e.g. TSH) with adiabatic forces + #dyn_general.update( {"force_method":2, "rep_force":1} ) # for Ehrenfest in adiabatic rep + #dyn_general.update( {"force_method":2, "rep_force":0} ) # for Ehrenfest in diabatic rep + + + #============ Types of surface hopping acceptance and momenta rescaling opntions ================= + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":100 }) # accept and rescale based on total energy, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":10, "momenta_rescaling_algo":101 }) # accept and rescale based on total energy, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":200 }) # accept and rescale based on NAC vectors, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":20, "momenta_rescaling_algo":201 }) # accept and rescale based on NAC vectors, reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":200 }) # accept and rescale based on force differences, do not reverse on frustrated + #dyn_general.update({"hop_acceptance_algo":21, "momenta_rescaling_algo":201 }) # accept and rescale based on force differences, reverse on frustrated + dyn_general.update({"hop_acceptance_algo":32, "momenta_rescaling_algo":0 }) # accept and rescale based on total energy, reverse on frustrated + + #============ Surface hopping opntions ================= + #dyn_general.update({"tsh_method":-1 }) # adiabatic, no surface hopping + dyn_general.update({"tsh_method":0 }) # FSSH + #dyn_general.update({"tsh_method":1 }) # GFSH + #dyn_general.update({"tsh_method":2 }) # MSSH + #dyn_general.update({"tsh_method":3, "rep_lz":0 }) # LZ options + #dyn_general.update({"tsh_method":4, "rep_lz":0 }) # ZN + #dyn_general.update({"tsh_method":5 }) # DISH + + #=========== Decoherence options ================= + #dyn_general.update({ "decoherence_algo":-1}) # no (additional) decoherence + dyn_general.update({ "decoherence_algo":0}) # msdm + #dyn_general.update({ "decoherence_algo":1}) # IDA + #dyn_general.update({ "decoherence_algo":2}) # A-FSSH, not yet ready + #dyn_general.update({ "decoherence_algo":3}) # BCSH + #dyn_general.update({ "decoherence_algo":4}) # mfsd + + #=========== Decoherence times (for decoherence options 0 or 4) ================== + #dyn_general.update({"decoherence_times_type":-1 }) # No decoherence times, infinite decoherence times + dyn_general.update( { "decoherence_times_type":0 } ) # manual decoherence times + #dyn_general.update( { "decoherence_times_type":1, "decoherence_C_param": 1.0, "decoherence_eps_param":0.1 } ) # EDC + default params + #dyn_general.update( { "decoherence_times_type":2, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 1 + #dyn_general.update( { "decoherence_times_type":3, "schwartz_decoherence_inv_alpha":A } ) # Schwartz version 2 + + #======= Various decoherence-related parameters ===================== + dyn_general.update( {"dephasing_informed":0 } ) #, "decoherence_rates":MATRIX(2,2), "ave_gaps":MATRIX(2,2) } ) + + + #======= DISH-specific ====================== + dyn_general.update( {"dish_decoherence_event_option":1} ) + + #=========== Phase correction of SSY ================= + dyn_general.update({"do_ssy":0 }) # do no use it - that's the default + + #=========== What to integrate ================== + # solve TD-SE in diabatic representation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":0, "electronic_integrator":0 }) # Lowdin exp_ with 2-point Hvib_dia + #dyn_general.update({"rep_tdse":0, "electronic_integrator":1 }) # based on QTAG propagator + #dyn_general.update({"rep_tdse":0, "electronic_integrator":2 }) # based on modified QTAG propagator (Z at two times) + #dyn_general.update({"rep_tdse":0, "electronic_integrator":3 }) # non-Hermitian integrator with 2-point Hvib_dia + + # solve TD-SE in adiabatic representation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":-1 }) # no propagation + #dyn_general.update({"rep_tdse":1, "electronic_integrator":0 }) # ld, with crude splitting, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":1 }) # ld, with symmetric splitting, with exp_ + dyn_general.update({"rep_tdse":1, "electronic_integrator":2 }) # ld, original, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":3 }) # 1-point, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":4 }) # 2-points, Hvib integration, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":5 }) # 2-points, Hvib, integration with the second-point correction of Hvib, with exp_ + #dyn_general.update({"rep_tdse":1, "electronic_integrator":6 }) # same as 4, but without projection matrices (T_new = I) + #dyn_general.update({"rep_tdse":1, "electronic_integrator":10 }) # same as 0, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":11 }) # same as 1, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":12 }) # same as 2, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":13 }) # same as 3, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":14 }) # same as 4, but with rotations + #dyn_general.update({"rep_tdse":1, "electronic_integrator":15 }) # same as 5, but with rotations + + # solve QCLE in diabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Hvib, using exp_ + + # solve QCLE in adiabatic representation + #dyn_general.update({"rep_tdse":3, "electronic_integrator":0 }) # mid-point Ham with the second-point correction of Hvib, using exp_ + #dyn_general.update({"rep_tdse":3, "electronic_integrator":1 }) # using Zhu Liouvillian THIS IS NOT JUST A DIFFERENT INTEGRATOR!!!! + #dyn_general.update({"rep_tdse":3, "electronic_integrator":10 }) # same as 0 but with rotations + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_DISH.slm b/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_DISH.slm new file mode 100755 index 0000000..f9268f9 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_DISH.slm @@ -0,0 +1,32 @@ +#!/bin/bash -l +##SBATCH --account=alexeyak +##SBATCH --partition=valhalla --qos=valhalla +##SBATCH --clusters=faculty +#SBATCH --partition=general-compute --qos=general-compute +#SBATCH --clusters=ub-hpc +##SBATCH --partition=scavenger --qos=scavenger +#SBATCH --time=72:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=32000 +###SBATCH --mail-user=mreciopo@buffalo.edu +echo "SLURM_JOBID="$SLURM_JOBID +echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST +echo "SLURM_NNODES="$SLURM_NNODES +echo "SLURMTMPDIR="$SLURMTMPDIR +echo "working directory="$SLURM_SUBMIT_DIR + +# Here load whatever which is needed for running CP2K +# Load VMD if cube visualization flag is turned on +load vmd +module use /projects/academic/cyberwksp21/MODULES +module load cp2k/v24/avx512 +module load libra/devel # load the devel version for alignment + +# For slurm environments +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export OMP_NUM_THREADS=1 + +python NAMD_DISH.py + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_FSSH.slm b/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_FSSH.slm new file mode 100755 index 0000000..4a8e117 --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_FSSH.slm @@ -0,0 +1,32 @@ +#!/bin/bash -l +##SBATCH --account=alexeyak +##SBATCH --partition=valhalla --qos=valhalla +##SBATCH --clusters=faculty +#SBATCH --partition=general-compute --qos=general-compute +#SBATCH --clusters=ub-hpc +##SBATCH --partition=scavenger --qos=scavenger +#SBATCH --time=72:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=32000 +###SBATCH --mail-user=mreciopo@buffalo.edu +echo "SLURM_JOBID="$SLURM_JOBID +echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST +echo "SLURM_NNODES="$SLURM_NNODES +echo "SLURMTMPDIR="$SLURMTMPDIR +echo "working directory="$SLURM_SUBMIT_DIR + +# Here load whatever which is needed for running CP2K +# Load VMD if cube visualization flag is turned on +load vmd +module use /projects/academic/cyberwksp21/MODULES +module load cp2k/v24/avx512 +module load libra/devel # load the devel version for alignment + +# For slurm environments +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export OMP_NUM_THREADS=1 + +python NAMD_FSSH.py + diff --git a/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_MSDM.slm b/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_MSDM.slm new file mode 100755 index 0000000..18a133b --- /dev/null +++ b/full_example_TiO2_2_100K/step4_NAMD/inputs/submit_MSDM.slm @@ -0,0 +1,32 @@ +#!/bin/bash -l +##SBATCH --account=alexeyak +##SBATCH --partition=valhalla --qos=valhalla +##SBATCH --clusters=faculty +#SBATCH --partition=general-compute --qos=general-compute +#SBATCH --clusters=ub-hpc +##SBATCH --partition=scavenger --qos=scavenger +#SBATCH --time=72:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=4 +#SBATCH --cpus-per-task=1 +#SBATCH --mem=32000 +###SBATCH --mail-user=mreciopo@buffalo.edu +echo "SLURM_JOBID="$SLURM_JOBID +echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST +echo "SLURM_NNODES="$SLURM_NNODES +echo "SLURMTMPDIR="$SLURMTMPDIR +echo "working directory="$SLURM_SUBMIT_DIR + +# Here load whatever which is needed for running CP2K +# Load VMD if cube visualization flag is turned on +load vmd +module use /projects/academic/cyberwksp21/MODULES +module load cp2k/v24/avx512 +module load libra/devel # load the devel version for alignment + +# For slurm environments +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export OMP_NUM_THREADS=1 + +python NAMD_MSDM.py +