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67 Commits

Author SHA1 Message Date
Atsushi Togo 855ce1c3c2 Remove unit conversion factor in C routines 2025-04-29 22:31:05 +09:00
Janosh Riebesell ece67a3201 fix typos and add codespell pre-commit hooks to catch future typos 2025-02-04 13:41:45 -05:00
Atsushi Togo 942b1f5e01 c-long was changed to int64_t. 2025-01-26 21:29:32 +09:00
Atsushi Togo 232f22318c Option to run without linking BLAS and LAPACK in C 2024-11-23 20:36:37 +09:00
Atsushi Togo d252e4429d Isolate recprocal space grid code 2024-07-14 12:51:13 +09:00
Atsushi Togo 44a404abe4 Replace openmp_(at|per)_bands by (not openmp_per_triplets) in C 2024-04-18 12:55:38 +09:00
Atsushi Togo c763d117c8 fc3 transform with r0-average and all-shortest atom triplets 2023-12-24 19:09:33 +09:00
Atsushi Togo 615f9da766 Create C structure to bring data of triplets of atoms to function in depth 2023-12-22 13:58:03 +09:00
Atsushi Togo bd1154fe2d Option to average three ways for fc3 transformation 2023-03-29 21:15:37 +09:00
Atsushi Togo 8a6c9ccb42 Minor fix of ph3py_rotate_bz_grid_index 2023-02-03 13:15:14 +09:00
Atsushi Togo 06bd1f0836 Fix segfault 2022-12-23 14:23:47 +09:00
Atsushi Togo c4c54c73a7 Bug fix of ph-isotope scattering 
Bug in handling BZ-grid was fixed. Grid points on BZ surface were all included
whwere as only translationally independent ones should be included in the
summation of Tamura's formula. The impact is considered small. Some usually
unused functions that were not migrated to BZ-grid and GRG system were fixed
to work with those grid system. These functions exist for comparisons with
those in C. The tests were added for those python functions.
 2022-12-23 13:48:44 +09:00
Atsushi Togo 0b2ade3cd0 Max num threads of OpenMP using omp_get_max_threads() 2022-10-17 10:33:13 +09:00
Atsushi Togo c823b566f0 Add tests for openmp_per_triplets 2022-09-02 12:48:14 +09:00
Atsushi Togo 28e28cac85 Peformance tuning 2022-09-02 11:53:22 +09:00
Atsushi Togo 416aea851a Remove warnings in C and refactoring of setup.py 2022-08-28 10:53:29 +09:00
Atsushi Togo 754ea8ccc3 Built-in thm-relative-adrs 2022-06-19 21:09:49 +09:00
Atsushi Togo 813d229191 Refactor imag_self_energy_with_g.c 2022-03-26 15:16:15 +09:00
Nick Papior 3635eca7be enh: major refactoring of setup.py 
Instead of manually adding compilers and flags it is
now left to the user to create the appropriate site.cfg
for configuration purposes.

This is much cleaner and provides users to fully customize the build.

This also enables pip installs, for instance I can build:

   pip3 install . -vvv

Which works.
In order for pip to fully function with the numpy versions it
is important that pip uses the oldest possible numpy version
that may be pip installed. This is what oldest-supported-numpy
is for.

The PHPYOPENMP flag is not needed. The OPENMP specification states
that any C-compiler which implements preprocessor statements should
include _OPENMP when compiling with OPENMP. Therefore we simply check
for this now. I don't know of any compilers that do not define this
flag while compiling for openmp.

When retrieving MKL from numpy there is an additional macro defined:
  SCIPY_MKL_H
so now the code checks for either this macro, or the old one (MKL_LAPACKE).

I have removed support for distutils. It is far deprecated and no installations
should use this one. So better to not rely on it.
In fact it was never used since pyproject.toml had setuptools as a requirement for
building the package. So it couldn't be used in these environments in
any case.

If this is to be adopted, then the installation documentation should be updated.
 2021-12-07 10:18:55 +01:00
Atsushi Togo 69122431e7 Refactoring 2021-11-02 22:08:54 +09:00
Atsushi Togo 2a474567d8 Formatted c files by VScode 2021-10-12 15:56:14 +09:00
Atsushi Togo dc74a7d07b Replace KappaDOS by phono3py integration weights. 2021-07-10 20:03:15 +09:00
Atsushi Togo a05bcecb3d Update for dense svecs 2021-07-09 21:56:19 +09:00
Atsushi Togo b30a5bf2f4 Move tetrahedron method routine to tetrahedron_method.py 2021-06-18 15:38:31 +09:00
Atsushi Togo 1f70efae76 Small refactoring of integration weights function. 2021-06-17 22:55:36 +09:00
Atsushi Togo 5e812ebfa7 Implemented eigenvector rotation in python (not used generally) 2021-04-27 18:45:33 +09:00
Atsushi Togo aa6be92984 BZGrid gets symmetry dataset instead of Symmetry class instance 2021-04-26 17:58:34 +09:00
Atsushi Togo 19b2b596bb Rotation of grid points considering BZ-surface 2021-04-25 23:28:08 +09:00
Atsushi Togo d2bf885781 Refactoring of BZGrid 2021-04-25 13:29:45 +09:00
Atsushi Togo 41e8781f9e Refactored C routine function names 2021-04-19 17:35:56 +09:00
Atsushi Togo 1be2a1c004 Added #ifdef PHPYOPENMP for all pragma 2021-04-12 18:24:48 +09:00
Atsushi Togo 414422bc52 Arguments of get_triplets_at_q were changed. 2021-03-24 21:40:57 +09:00
Atsushi Togo 6cb1039013 Arguments of get_ir_grid_points was changed. 2021-03-24 17:17:01 +09:00
Atsushi Togo d570f38975 Add transform_rotations and get_snf3x3 in phono3c 2021-03-23 23:11:42 +09:00
Atsushi Togo 112523a24b Minor refactoring and addition of ph3py_transform_rotations (unuset yet) 2021-03-16 15:22:22 +09:00
Atsushi Togo 09cb515a47 Made q-points for interaction ready for GRGrid 2021-03-15 16:23:07 +09:00
Atsushi Togo 5115478996 Removed LAGCONST from phono3c 2021-03-15 13:02:18 +09:00
Atsushi Togo b6d5c54ad1 Removing unnecessary accesses of non-bz grid_address in C 2021-03-13 13:27:51 +09:00
Atsushi Togo d613c796df Refactoring of grid system 2021-03-13 12:42:10 +09:00
Atsushi Togo 4e6f8de2b9 Made get_tolerance_for_BZ_reduction non static. 2021-03-09 12:06:20 +09:00
Atsushi Togo 91ec76c960 New bzgrid works for ise 2021-03-08 22:55:21 +09:00
Atsushi Togo 9411f45c45 Introduce bzgrid to most C-extensions 2021-03-08 16:52:51 +09:00
Atsushi Togo aae0f57a1b Triplets in type2 BZ grid 2021-03-07 15:28:54 +09:00
Atsushi Togo e3240c37ad Update BZ grid handling code 2021-03-06 22:58:46 +09:00
Atsushi Togo a1a9a644b8 Use BZGrid in ph3py_get_BZ_triplets_at_q 2021-03-05 17:00:55 +09:00
Atsushi Togo acdbd70370 Unify phono3c.bz_grid_addresses and phono3c.BZ_grid_address 2021-03-05 16:32:26 +09:00
Atsushi Togo 3491f71a1c Rename MatLONG -> RotMats 2021-03-05 12:48:09 +09:00
Atsushi Togo 9726060832 Moved algebraic functions to lagrid.c 2021-03-05 12:07:54 +09:00
Atsushi Togo e5f5231d92 Minor refactoring of C part 2021-03-05 08:05:38 +09:00
Atsushi Togo f40823fe0a Rename kpoint -> bzgrid 2021-03-05 07:53:05 +09:00