https://github.com/lmmentel/vconstr
A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
https://github.com/lmmentel/vconstr
chemistry density density-functional-theory dft kohn-sham potential quantum-chemistry quantum-physics
Last synced: 5 months ago
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A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.
- Host: GitHub
- URL: https://github.com/lmmentel/vconstr
- Owner: lmmentel
- Created: 2021-08-14T14:46:48.000Z (almost 5 years ago)
- Default Branch: main
- Last Pushed: 2021-08-14T14:50:24.000Z (almost 5 years ago)
- Last Synced: 2025-01-28T23:28:43.783Z (over 1 year ago)
- Topics: chemistry, density, density-functional-theory, dft, kohn-sham, potential, quantum-chemistry, quantum-physics
- Language: Fortran
- Homepage:
- Size: 6.97 MB
- Stars: 1
- Watchers: 3
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Vconstr
Vconstr is a bundle of programs with primarily developed at the [Section of
Theoretical Chemistry](http://www.chem.vu.nl/en/research/division-theoretical-chemistry) at [VU Amsterdam](http://www.vu.nl/en/index.asp) for reconstructing the exact Kohn-Sham
potentials based on accurate densities.
## Authors
Throughout the year several researchers contributed various features and improvements to the code.
* Marten Buijse
* Mirko Franchini
* Oleg Gritsenko
* Lukasz Mentel
* Andre Mirtchink
* Robert van Leeuwen
## Interface
The programs are currently interfaced with [GAMESS(US)](http://www.msg.ameslab.gov/gamess/) in order to obtain the one- and two-electron integrals, orbitals and densities. The communication occurs though a `basinfo` file.
### basinfo file
The file is written by the subroutine `WRITEBASINFO` located in the `gamess.src` file in the modified
version of GAMESS(US) code for dsfun calculations.
### Format of the file
| Name | Type | Dim | Fmt | Description |
| ------ | ---- | ------ | ------------- | --------------------------------------------------------------------------------------------------------------- |
| TITLE | CHAR | 80 | a80 | Title |
| NAT | INT | 1 | i25 | Number of atoms |
| ICH | INT | 1 | i25 | Charge |
| MUL | INT | 1 | i25 | Multiplicity |
| NUM | INT | 1 | i25 | Total number of basis functions |
| NX | INT | 1 | i25 | Total number of gaussians |
| NE | INT | 1 | i25 | Number of electrons |
| NA | INT | 1 | i25 | Number of electrons with alpha spin (NE+MUL-1)/2 |
| NB | INT | 1 | i25 | Number of electrons with beta spin (NE-MUL+1)/2 |
| NSHELL | INT | 1 | i25 | Number of basis set shells |
| NPRIMI | INT | 1 | i25 | Number of primitive functions in the basis set |
| ZAN | REAL | NAT | '(3(e25.15))' | Nuclear charges for each atom |
| C | REAL | 3, NAT | '(3(e25.15))' | Cartesian coordiantes of each atom |
| IMIN | INT | NAT | '(3(i25))' | |
| IMAX | INT | NAT | '(3(i25))' | |
| EVEC | REAL | 3 | '(3(e25.15))' | External electric fieled components |
| KATOM | INT | NSHELL | '(3(i25))' | TELLS WHICH ATOM THE SHELL IS CENTERED ON, NORMALLY MORE THAN ONE SHELL EXISTS ON EVERY ATOM. |
| INTYP | INT | NSHELL | '(3(i25))' | |
| EX | REAL | NPRIMI | '(3(e25.15))' | Gaussian exponents, for every symmetry unique primitive |
| C1 | REAL | NPRIMI | '(3(e25.15))' | |
| C2 | REAL | NPRIMI | '(3(e25.15))' | |
| KNG | INT | NSHELL | '(3(i25))' | IS THE NUMBER OF GAUSSIANS IN THIS SHELL. THEIR DATA ARE STORED CONSECUTIVELY BEGINNING AT THE -KSTART- VALUE. |
| KLOC | INT | NSHELL | '(3(i25))' | GIVES THE LOCATION OF THIS SHELL IN THE TOTAL AO BASIS, PLEASE READ THE EXAMPLEcin gamess inputa.src file |
## Documentation
The documentation is currently provided only in a very limited form in the project's [doc directory](https://github.com/lmmentel/vconstr/tree/main/doc).
## Citing
If you use mendeleev in a scientific publication, please cite the software as
M. A. Buijse, M. Franchini, O. V. Gritsenko, L. M. Mentel, A. Mirtchink, R. van Leeuwen, "Vconstr", 1990-, https://github.com/lmmentel/vconstr