{"id":22061737,"url":"https://github.com/lmmentel/vconstr","last_synced_at":"2026-01-05T10:04:53.307Z","repository":{"id":85458757,"uuid":"396037914","full_name":"lmmentel/vconstr","owner":"lmmentel","description":"A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.","archived":false,"fork":false,"pushed_at":"2021-08-14T14:50:24.000Z","size":7308,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-01-28T23:28:43.783Z","etag":null,"topics":["chemistry","density","density-functional-theory","dft","kohn-sham","potential","quantum-chemistry","quantum-physics"],"latest_commit_sha":null,"homepage":"","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/lmmentel.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2021-08-14T14:46:48.000Z","updated_at":"2021-08-14T18:07:42.000Z","dependencies_parsed_at":"2023-03-03T11:01:03.423Z","dependency_job_id":null,"html_url":"https://github.com/lmmentel/vconstr","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fvconstr","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fvconstr/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fvconstr/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lmmentel%2Fvconstr/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/lmmentel","download_url":"https://codeload.github.com/lmmentel/vconstr/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245139203,"owners_count":20567129,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["chemistry","density","density-functional-theory","dft","kohn-sham","potential","quantum-chemistry","quantum-physics"],"created_at":"2024-11-30T18:14:40.305Z","updated_at":"2026-01-05T10:04:53.273Z","avatar_url":"https://github.com/lmmentel.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Vconstr\n\nVconstr is a bundle of programs with primarily developed at the [Section of\nTheoretical 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\npotentials based on accurate densities.\n\n## Authors\n\nThroughout the year several researchers contributed various features and improvements to the code.\n\n* Marten Buijse\n* Mirko Franchini\n* Oleg Gritsenko\n* Lukasz Mentel\n* Andre Mirtchink\n* Robert van Leeuwen\n\n## Interface\n\nThe 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.\n\n### basinfo file\n\nThe file is written by the subroutine `WRITEBASINFO` located in the `gamess.src` file in the modified\nversion of GAMESS(US) code for dsfun calculations.\n\n### Format of the file\n\n| Name   | Type | Dim    | Fmt           | Description                                                                                                     |\n| ------ | ---- | ------ | ------------- | --------------------------------------------------------------------------------------------------------------- |\n| TITLE  | CHAR | 80     | a80           | Title                                                                                                           |\n| NAT    | INT  | 1      | i25           | Number of atoms                                                                                                 |\n| ICH    | INT  | 1      | i25           | Charge                                                                                                          |\n| MUL    | INT  | 1      | i25           | Multiplicity                                                                                                    |\n| NUM    | INT  | 1      | i25           | Total number of basis functions                                                                                 |\n| NX     | INT  | 1      | i25           | Total number of gaussians                                                                                       |\n| NE     | INT  | 1      | i25           | Number of electrons                                                                                             |\n| NA     | INT  | 1      | i25           | Number of electrons with alpha spin (NE+MUL-1)/2                                                                |\n| NB     | INT  | 1      | i25           | Number of electrons with beta spin (NE-MUL+1)/2                                                                 |\n| NSHELL | INT  | 1      | i25           | Number of basis set shells                                                                                      |\n| NPRIMI | INT  | 1      | i25           | Number of primitive functions in the basis set                                                                  |\n| ZAN    | REAL | NAT    | '(3(e25.15))' | Nuclear charges for each atom                                                                                   |\n| C      | REAL | 3, NAT | '(3(e25.15))' | Cartesian coordiantes of each atom                                                                              |\n| IMIN   | INT  | NAT    | '(3(i25))'    |                                                                                                                 |\n| IMAX   | INT  | NAT    | '(3(i25))'    |                                                                                                                 |\n| EVEC   | REAL | 3      | '(3(e25.15))' | External electric fieled components                                                                             |\n| KATOM  | INT  | NSHELL | '(3(i25))'    | TELLS WHICH ATOM THE SHELL IS CENTERED ON, NORMALLY MORE THAN ONE SHELL EXISTS ON EVERY ATOM.                   |\n| INTYP  | INT  | NSHELL | '(3(i25))'    |                                                                                                                 |\n| EX     | REAL | NPRIMI | '(3(e25.15))' | Gaussian exponents, for every symmetry unique primitive                                                         |\n| C1     | REAL | NPRIMI | '(3(e25.15))' |                                                                                                                 |\n| C2     | REAL | NPRIMI | '(3(e25.15))' |                                                                                                                 |\n| KNG    | INT  | NSHELL | '(3(i25))'    | IS THE NUMBER OF GAUSSIANS IN THIS SHELL.  THEIR DATA ARE STORED CONSECUTIVELY BEGINNING AT THE -KSTART- VALUE. |\n| KLOC   | INT  | NSHELL | '(3(i25))'    | GIVES THE LOCATION OF THIS SHELL IN THE TOTAL AO BASIS, PLEASE READ THE EXAMPLEcin gamess inputa.src file       |\n\n## Documentation\n\nThe documentation is currently provided only in a very limited form in the project's [doc directory](https://github.com/lmmentel/vconstr/tree/main/doc).\n\n## Citing\n\nIf you use mendeleev in a scientific publication, please cite the software as\nM. A. Buijse, M. Franchini, O. V. Gritsenko, L. M. Mentel, A. Mirtchink, R. van Leeuwen, \"Vconstr\", 1990-, https://github.com/lmmentel/vconstr","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flmmentel%2Fvconstr","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Flmmentel%2Fvconstr","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flmmentel%2Fvconstr/lists"}