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  • Initialization of the td wslda solvers

Initialization of the td wslda solvers · Changes

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Update Initialization of the td wslda solvers authored Feb 20, 2026 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Initialization-of-the-td-wslda-solvers.md
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# General info # General 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](Initialization of the st wslda solvers). 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](Initialization-of-the-st-wslda-solvers).
In practical applications solution generated by `st-wslda` codes is used as starting point for the evolution. The figure below shows relations between initial state generators and time evolvers. 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.
![inittypes](uploads/adbecad31fe6b095e7024fda1647efac/inittypes.png) ![inittypes](uploads/adbecad31fe6b095e7024fda1647efac/inittypes.png)
# Writing wave-functions to files # Writing wave-functions to files
In order to be able to use a solution generated by the `st-wslda` codes as input for `td-wslda` simulation user must store wave-functions in binary files. Following tags in _input_ file control : 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 :
```bash ```bash
# Tags from st-wslda input file # Tags from st-wslda input file
outprefix st-run # all output file with start with this prefix outprefix st-run # all output files with start with this prefix
writewf 1 # write wf at the end of computation yes=1, no=0 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 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. # It indicates the number of processes that can write to files simultaneously.
# Note: Too many iogroups may degrade writing performance. # Note: Too many iogroups may degrade writing performance.
``` ```
After the run is completed in folder `outprefix` you will find many binary files with extensions `.wfu`, `.wfv`, `.en`, etc. They contain wave-functions. After the run completes in the `outprefix` folder, you will find many binary files in the [W-data format](https://gitlab.fizyka.pw.edu.pl/wtools/wdata). They contain wave functions.
See [here](Processing of wave-functions) for more info related to the processing of wave-functions. See [here](Processing-of-wave-functions) for more info related to the processing of wave-functions.
# Reading wave-functions by time-dependent codes # Reading wave-functions by time-dependent codes
In order to read the wave-functions by `td-wslda` code you need to set following flags in the _input_ file: In order to read the wave-functions by the `td-wslda` code, you need to setthe following flags in the _input_ file:
```bash ```bash
# Tags from td-wslda input file # Tags from td-wslda input file
inittype 2 # Select: inittype 2 # Select:
...@@ -33,9 +33,9 @@ inprefix st-run # point to folder with binary files, generated ...@@ -33,9 +33,9 @@ inprefix st-run # point to folder with binary files, generated
# no "/" at the end # no "/" at the end
iogroups 8 # number of IO groups used for parallel reading of data iogroups 8 # number of IO groups used for parallel reading of data
# it must be the same as the value used for static calculations. # it must match the value used for static calculations.
``` ```
Reading process in reported in `stdout`, for example: Reading process is reported in `stdout`, for example:
``` ```
... ...
# ST-WSLDA-2D: file_name=`../st-testcase-uniform/test/s2dpca.info` # ST-WSLDA-2D: file_name=`../st-testcase-uniform/test/s2dpca.info`
...@@ -51,7 +51,7 @@ Reading process in reported in `stdout`, for example: ...@@ -51,7 +51,7 @@ Reading process in reported in `stdout`, for example:
``` ```
# Control sums # Control sums
To check the correctness of transferring wave-functions from `st-wslda` to `td-wslda` code compare content of `check.stamp` files. This file contains control sums, which are integrated quantities, like densities and energies, which are recalcualated from wave-functions. They shoule agree up to machine precision. For example: 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:
```bash ```bash
[gabrielw@dell st-my-project]$ cat st-run_check.stamp [gabrielw@dell st-my-project]$ cat st-run_check.stamp
CHECK STAMP DATE: 02/05/21-09:36:32 CHECK STAMP DATE: 02/05/21-09:36:32
......
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Official webpage
W-BSK Toolkit