mirror of
https://github.com/QuantumPackage/qp2.git
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Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path |
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| .. | ||
| bitmask_cas_routines.irp.f | ||
| bitmasks_module.f90 | ||
| bitmasks_routines.irp.f | ||
| bitmasks.ezfio_config | ||
| bitmasks.irp.f | ||
| core_inact_act_virt.irp.f | ||
| example.irp.f | ||
| find_hole.irp.f | ||
| modify_bitmasks.irp.f | ||
| mpi.irp.f | ||
| NEED | ||
| README.rst | ||
============== bitmask module ============== The central part of this module is the :file:`bitmasks_module.f90` file. It contains the constants that will be used to define on which kind of integer the bitmasks will be defined. In the program, to represent a determinant as a pair of bitstrings, the determinant should be defined as .. code-block:: fortran use bitmasks integer(bit_kind) :: determinant(N_int,2) :file:`bitmasks_routines.irp.f` contains helper routines to manipulate bitmask, like transforming a bit string to a list of integers for example. `bit_kind_shift`, `bit_kind_size` and `bit_kind` are supposed to be consistent:: 2**bit_kind_shift = bit_kind_size bit_kind = bit_kind_size / 8 For an example of how to use the bitmaks, see the file :file:`example.irp.f`.