Gabriel WlazłowskiGeneral info
The time-dependent code td-wslda evolves wave functions provided from outside. For test purposes, the solver can be initialized by a uniform solution, in the same way as in the case of static solver st-wslda, for more info see here.
In practical applications, the solution generated by the st-wslda codes serves as a starting point for evolution. The figure below shows the relations between initial-state generators and time evolvers.
Writing wave-functions to files
In order to be able to use a solution generated by the st-wslda codes as input for the td-wslda simulation, the user must store wave functions in binary files. Following tags in input file control :
# Tags from st-wslda input file
outprefix st-run # all output files with start with this prefix
writewf 1 # write wf at the end of computation yes=1, no=0
iogroups 8 # number of IO groups used for parallel wf writing, default=1
# It indicates the number of processes that can write to files simultaneously.
# Note: Too many iogroups may degrade writing performance. After the run completes in the outprefix folder, you will find many binary files in the W-data format. They contain wave functions.
See here for more info related to the processing of wave-functions.
Reading wave-functions by time-dependent codes
In order to read the wave-functions by the td-wslda code, you need to setthe following flags in the input file:
# Tags from td-wslda input file
inittype 2 # Select:
# 1 - start from st-wslda-1d solution, inprefix points to folder with s1dpca binary files
# 2 - start from st-wslda-2d solution, inprefix points to folder with s2dpca binary files
# 3 - start from st-wslda-3d solution, inprefix points to folder with s3dpca binary files
inprefix st-run # point to folder with binary files, generated by st-wslda code
# no "/" at the end
iogroups 8 # number of IO groups used for parallel reading of data
# it must match the value used for static calculations.Reading process is reported in stdout, for example:
...
# ST-WSLDA-2D: file_name=`../st-testcase-uniform/test/s2dpca.info`
# ST-WSLDA-2D: nwf (with -kz's)=982
# ST-WSLDA-2D: nx=8, ny=10, nz=12, dx=1.000000, dy=1.000000, dz=1.000000
# ST-WSLDA-2D: kF=1.025823, mu_a=-0.031347, mu_b=0.489476, ec=4.907524, beta=190.057402
# ST-WSLDA-2D: nwf in binary files=552
# INIT2: nwf=552 wave-functions to scatter
# INIT2: BLOCK ID[0] CONSITING WITH 32 PROCESSES READS DATA...
# INIT2: LOADING POTENTIALS `../st-testcase-uniform/test/s2dpca.pud`...
# INIT2: TOTAL NUMBER OF PARTICLES: SPIN_A= 17 SPIN_B= 18 TOTAL= 35
...Control sums
To check the correctness of transferring wave-functions from st-wslda to td-wslda, compare the content of check.stamp files. This file contains control sums, which are integrated quantities such as densities and energies, recalculated from wave functions. They should agree up to machine precision. For example:
[gabrielw@dell st-my-project]$ cat st-run_check.stamp
CHECK STAMP DATE: 02/05/21-09:36:32
SUM(DENSITY[ 0])= 20.333313
SUM(DENSITY[ 1])= 20.333313
SUM(DENSITY[ 2])= 17
SUM(DENSITY[ 3])= 19.139264
SUM(DENSITY[ 4])= 0
SUM(DENSITY[ 5])= 0
SUM(DENSITY[ 6])= 0
SUM(DENSITY[ 7])= 18
SUM(DENSITY[ 8])= 19.77459
SUM(DENSITY[ 9])= 0
SUM(DENSITY[10])= 0
SUM(DENSITY[11])= 0
ENERGY[ 0])= 21.27885025
ENERGY[ 1])= -5.82010539
ENERGY[ 2])= -10.64741289
ENERGY[ 3])= 0.00000000
ENERGY[ 4])= 0.00000000
ENERGY[ 5])= 0.00000000
ENERGY[ 6])= 0.00000000[gabrielw@dell td-my-project]$ cat td-run_check.stamp
CHECK STAMP DATE: 02/05/21-13:30:06
SUM(DENSITY[ 0])= 20.333313
SUM(DENSITY[ 1])= 20.333313
SUM(DENSITY[ 2])= 17
SUM(DENSITY[ 3])= 19.139264
SUM(DENSITY[ 4])= 1.5239524e-17
SUM(DENSITY[ 5])= -4.8037775e-17
SUM(DENSITY[ 6])= 0
SUM(DENSITY[ 7])= 18
SUM(DENSITY[ 8])= 19.77459
SUM(DENSITY[ 9])= 1.2655183e-17
SUM(DENSITY[10])= -2.2704154e-17
SUM(DENSITY[11])= 0
ENERGY[ 0])= 21.27885025
ENERGY[ 1])= -5.82010539
ENERGY[ 2])= -10.64741289
ENERGY[ 3])= 0.00000000
ENERGY[ 4])= 0.00000000
ENERGY[ 5])= 0.00000000
ENERGY[ 6])= 0.00000000
ENERGY[ 7])= 16.99999998
ENERGY[ 8])= 18.00000002
ENERGY[ 9])= 0.00000000
ENERGY[10])= -0.00000000