{"id":18701672,"url":"https://github.com/xrq-phys/pfaffine","last_synced_at":"2025-04-12T08:32:22.161Z","repository":{"id":56401050,"uuid":"254451665","full_name":"xrq-phys/Pfaffine","owner":"xrq-phys","description":"☕️ Pfaffian caffeine for Geminal wavefunction brews.","archived":false,"fork":false,"pushed_at":"2024-10-10T06:47:49.000Z","size":431,"stargazers_count":7,"open_issues_count":1,"forks_count":1,"subscribers_count":1,"default_branch":"blis","last_synced_at":"2025-03-26T03:51:13.568Z","etag":null,"topics":["blis","lapack","skew-symmetric"],"latest_commit_sha":null,"homepage":"","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mpl-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/xrq-phys.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2020-04-09T18:43:30.000Z","updated_at":"2021-08-13T12:28:58.000Z","dependencies_parsed_at":"2022-08-15T18:00:50.486Z","dependency_job_id":null,"html_url":"https://github.com/xrq-phys/Pfaffine","commit_stats":null,"previous_names":[],"tags_count":13,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/xrq-phys%2FPfaffine","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/xrq-phys%2FPfaffine/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/xrq-phys%2FPfaffine/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/xrq-phys%2FPfaffine/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/xrq-phys","download_url":"https://codeload.github.com/xrq-phys/Pfaffine/tar.gz/refs/heads/blis","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248540120,"owners_count":21121298,"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":["blis","lapack","skew-symmetric"],"created_at":"2024-11-07T11:42:14.593Z","updated_at":"2025-04-12T08:32:17.153Z","avatar_url":"https://github.com/xrq-phys.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"☕️Pfaffine\n==========\n\n*Pfaffine aims to be the caffeine that wakes your program up when you work with Geminal wavefunctions.*\n\nPfaffine is an numerical package for fast calculation of Pfaffian.\nThis branch has its background relinked against an extended version of [BLIS](https://github.com/flame/blis).\n\n### Requirements\n\n#### C++ Compiler\n- Compiler supports C++ 11;\n- Compiler recognizes `#pragma once`;\n\n#### Library and Others\n- My [BLIS library fork](https://github.com/xrq-phys/blis) with `skr2k` \u0026 `skmm`. This API-dependence is explicit;\n\n### Build and Linking\n\nSimple `makefile` is provided. One can copy the example `make.darwin` to `make.inc` and modify accordingly. `make install` builds and installs an instantiated library together with several templated headers into `{Repository root}/dest`.\n\nIncluding directly the `.tcc` files is another way and it's more extensive in some sense.\n\n## Usage\n\nOne can select between templated C++ and conventinoal C99 interfaces, which are stored `pfaffine.hh` and `pfaffine.h` correspondingly.\n\nInterfaces are further categorized into 2 types: **full** interface that requires large memory allocation done outside function calls and **simplified** ones that allocates memory automatically for the user.\n\nFull interface looks like this in C++/C99, correspondingly. Note that it can also be called from Fortran:\n\n```cpp\ntemplate \u003ctypename T\u003e\nT skpfa(char uplo, unsigned n,\n        T *A, unsigned ldA, unsigned inv,\n        T *Sp1, T *Sp2, T *Sp3, T *Sp4, T *Sp5, unsigned npanel);\n```\n\n```c\nvoid cal_?skpfa_(fpType *Pfa, char *uplo, unsigned *n, fpType *A, unsigned *ldA, unsigned *inv,\n        fpType *Sp1, fpType *Sp2, fpType *Sp3, fpType *Sp4, fpType *Sp5, unsigned *npanel);\n```\n\nHere in C99 interface the `fpType` denotes floating point type corresponding to character `?` in function names, i.e. `double` for `dskpfa`, `double complex` for `zskpfa`, etc.\n\nFollowing full interface is the **simplified** one, defined as:\n\n```cpp\ntemplate \u003ctypename T\u003e\nT skpfa(char uplo, unsigned n, T *A, unsigned ldA, unsigned inv);\n```\n\n```c\nvoid ?skpfa(fpType *Pfa, char uplo, unsigned n, fpType *A, unsigned ldA, unsigned inv);\n```\n\nIn all cases above, `A` will be replaced by its full inverse if `inv=1`, otherwise the upper-half of tri-diagonal form will be kept. Detailed explanation for parameters referred here is available in docstring in `src/skpfa.tcc`.\n\n## Licensing\n\nSource code forms under this branch are provided under the [Mozilla Public License](https://www.mozilla.org/en-US/MPL). As long as one keep modifications of these specific files open, they are is allowed to use it for whatever they like *at her or his own risk*.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fxrq-phys%2Fpfaffine","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fxrq-phys%2Fpfaffine","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fxrq-phys%2Fpfaffine/lists"}