Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Isolate recprocal space grid code #250

Merged
merged 1 commit into from
Jul 14, 2024
Merged

Isolate recprocal space grid code #250

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
65 changes: 53 additions & 12 deletions CMakeLists.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@ cmake_minimum_required(VERSION 3.20)

option(BUILD_PHPHCALC_LIB "Option to build phph calculation module" OFF)
option(BUILD_PHONONCALC_LIB "Option to build phonon calculation module" OFF)
option(BUILD_RECGRID_LIB "Option to build reciprocal space grid module" OFF)
option(BUILD_GRIDSYS_LIB "Option to build gridsys module" OFF)
option(PHONO3PY_WITH_Fortran "enable fortran interface" OFF)
option(PHONO3PY_USE_OMP "Option to search OpenMP library" ON)
Expand Down Expand Up @@ -125,27 +126,61 @@ if(BUILD_PHPHCALC_LIB
endif()

# ###################################################################################
# Build phphcalc module #
# Reciprocal space grid library #
# ###################################################################################
if(BUILD_RECGRID_LIB
OR BUILD_PHPHCALC_LIB
OR BUILD_NANOBIND_MODULE)
# Source code
set(SOURCES_PHPHCALC
${PROJECT_SOURCE_DIR}/c/bzgrid.c ${PROJECT_SOURCE_DIR}/c/grgrid.c
${PROJECT_SOURCE_DIR}/c/lagrid.c ${PROJECT_SOURCE_DIR}/c/snf3x3.c
${PROJECT_SOURCE_DIR}/c/recgrid.c)

if(BUILD_SHARED_LIBS)
# Shared library
add_library(recgrid_lib SHARED ${SOURCES_PHPHCALC})
else()
# Static link library
add_library(recgrid_lib STATIC ${SOURCES_PHPHCALC})
endif()

if(NOT BUILD_NANOBIND_MODULE)
if(BUILD_SHARED_LIBS)
set_property(TARGET recgrid_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET recgrid_lib PROPERTY SOVERSION ${SOSERIAL})
install(TARGETS recgrid_lib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
else()
set_property(TARGET recgrid_lib PROPERTY VERSION ${SERIAL})
set_property(TARGET recgrid_lib PROPERTY SOVERSION ${SOSERIAL})
set_property(TARGET recgrid_lib PROPERTY OUTPUT_NAME recgrid_lib)
install(TARGETS recgrid_lib ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()

# Header file
install(FILES ${PROJECT_SOURCE_DIR}/c/recgrid.h
DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
endif()
endif()

# ###################################################################################
# Ph-ph calculation library #
# ###################################################################################
if(BUILD_PHPHCALC_LIB OR BUILD_NANOBIND_MODULE)
# Source code
set(SOURCES_PHPHCALC
${PROJECT_SOURCE_DIR}/c/bzgrid.c
${PROJECT_SOURCE_DIR}/c/collision_matrix.c
${PROJECT_SOURCE_DIR}/c/fc3.c
${PROJECT_SOURCE_DIR}/c/grgrid.c
${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
${PROJECT_SOURCE_DIR}/c/interaction.c
${PROJECT_SOURCE_DIR}/c/isotope.c
${PROJECT_SOURCE_DIR}/c/lagrid.c
${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
${PROJECT_SOURCE_DIR}/c/phono3py.c
${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
${PROJECT_SOURCE_DIR}/c/pp_collision.c
${PROJECT_SOURCE_DIR}/c/real_self_energy.c
${PROJECT_SOURCE_DIR}/c/real_to_reciprocal.c
${PROJECT_SOURCE_DIR}/c/reciprocal_to_normal.c
${PROJECT_SOURCE_DIR}/c/snf3x3.c
${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
${PROJECT_SOURCE_DIR}/c/triplet.c
${PROJECT_SOURCE_DIR}/c/triplet_grid.c
Expand All @@ -156,10 +191,12 @@ if(BUILD_PHPHCALC_LIB OR BUILD_NANOBIND_MODULE)
add_library(phphcalc_lib SHARED ${SOURCES_PHPHCALC})

if(OpenMP_FOUND)
target_link_libraries(phphcalc_lib PRIVATE BLAS::BLAS LAPACK::LAPACK
OpenMP::OpenMP_C)
target_link_libraries(
phphcalc_lib PRIVATE recgrid_lib BLAS::BLAS LAPACK::LAPACK
OpenMP::OpenMP_C)
else()
target_link_libraries(phphcalc_lib PRIVATE BLAS::BLAS LAPACK::LAPACK)
target_link_libraries(phphcalc_lib PRIVATE recgrid_lib BLAS::BLAS
LAPACK::LAPACK)
endif()

target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
Expand Down Expand Up @@ -188,10 +225,10 @@ if(BUILD_PHPHCALC_LIB OR BUILD_NANOBIND_MODULE)
add_library(phphcalc_lib STATIC ${SOURCES_PHPHCALC})

if(OpenMP_FOUND)
target_link_libraries(phphcalc_lib BLAS::BLAS LAPACK::LAPACK
target_link_libraries(phphcalc_lib recgrid_lib BLAS::BLAS LAPACK::LAPACK
OpenMP::OpenMP_C)
else()
target_link_libraries(phphcalc_lib BLAS::BLAS LAPACK::LAPACK)
target_link_libraries(phphcalc_lib recgrid_lib BLAS::BLAS LAPACK::LAPACK)
endif()

target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
Expand Down Expand Up @@ -236,7 +273,7 @@ if(BUILD_PHPHCALC_LIB OR BUILD_NANOBIND_MODULE)
endif()

# ###################################################################################
# phononcalc #
# Phonon calculation library #
# ###################################################################################
if(BUILD_PHONONCALC_LIB OR BUILD_NANOBIND_MODULE)
# Source code
Expand Down Expand Up @@ -311,7 +348,7 @@ if(BUILD_PHONONCALC_LIB OR BUILD_NANOBIND_MODULE)
endif()

# ###################################################################################
# grid #
# gridsys #
# ###################################################################################
if(BUILD_GRIDSYS_LIB)
# Source code
Expand Down Expand Up @@ -388,11 +425,15 @@ if(BUILD_NANOBIND_MODULE)
${PROJECT_SOURCE_DIR}/c/_phono3py.cpp)
nanobind_add_module(_phononcalc STABLE_ABI ${PROJECT_SOURCE_DIR}/c/phononcalc.h
${PROJECT_SOURCE_DIR}/c/_phononcalc.cpp)
nanobind_add_module(_recgrid STABLE_ABI ${PROJECT_SOURCE_DIR}/c/recgrid.h
${PROJECT_SOURCE_DIR}/c/_recgrid.cpp)

target_link_libraries(_phono3py PRIVATE phphcalc_lib)
target_link_libraries(_phononcalc PRIVATE phononcalc_lib)
target_link_libraries(_recgrid PRIVATE recgrid_lib)

target_compile_definitions(_phono3py PRIVATE THM_EPSILON=1e-10)
install(TARGETS _phono3py LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
install(TARGETS _phononcalc LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
install(TARGETS _recgrid LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
endif()
8 changes: 0 additions & 8 deletions c/_phono3py.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1179,14 +1179,6 @@ NB_MODULE(_phono3py, m) {
m.def("triplets_integration_weights", &py_get_triplets_integration_weights);
m.def("triplets_integration_weights_with_sigma",
&py_get_triplets_integration_weights_with_sigma);
m.def("grid_index_from_address", &py_get_grid_index_from_address);
m.def("ir_grid_map", &py_get_ir_grid_map);
m.def("gr_grid_addresses", &py_get_gr_grid_addresses);
m.def("reciprocal_rotations", &py_get_reciprocal_rotations);
m.def("transform_rotations", &py_transform_rotations);
m.def("snf3x3", &py_get_snf3x3);
m.def("bz_grid_addresses", &py_get_bz_grid_addresses);
m.def("rotate_bz_grid_index", &py_rotate_bz_grid_addresses);
m.def("diagonalize_collision_matrix", &py_diagonalize_collision_matrix);
m.def("pinv_from_eigensolution", &py_pinv_from_eigensolution);
m.def("default_colmat_solver", &py_get_default_colmat_solver);
Expand Down
179 changes: 179 additions & 0 deletions c/_recgrid.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,179 @@
#include <nanobind/nanobind.h>
#include <nanobind/ndarray.h>

#include "recgrid.h"

namespace nb = nanobind;

long py_get_grid_index_from_address(nb::ndarray<> py_address,
nb::ndarray<> py_D_diag) {
long *address;
long *D_diag;
long gp;

address = (long *)py_address.data();
D_diag = (long *)py_D_diag.data();

gp = recgrid_get_grid_index_from_address(address, D_diag);

return gp;
}

long py_get_ir_grid_map(nb::ndarray<> py_grid_mapping_table,
nb::ndarray<> py_D_diag, nb::ndarray<> py_is_shift,
nb::ndarray<> py_rotations) {
long *D_diag;
long *is_shift;
long(*rot)[3][3];
long num_rot;

long *grid_mapping_table;
long num_ir;

D_diag = (long *)py_D_diag.data();
is_shift = (long *)py_is_shift.data();
rot = (long(*)[3][3])py_rotations.data();
num_rot = (long)py_rotations.shape(0);
grid_mapping_table = (long *)py_grid_mapping_table.data();

num_ir = recgrid_get_ir_grid_map(grid_mapping_table, rot, num_rot, D_diag,
is_shift);
return num_ir;
}

void py_get_gr_grid_addresses(nb::ndarray<> py_gr_grid_addresses,
nb::ndarray<> py_D_diag) {
long(*gr_grid_addresses)[3];
long *D_diag;

gr_grid_addresses = (long(*)[3])py_gr_grid_addresses.data();
D_diag = (long *)py_D_diag.data();

recgrid_get_all_grid_addresses(gr_grid_addresses, D_diag);
}

long py_get_reciprocal_rotations(nb::ndarray<> py_rec_rotations,
nb::ndarray<> py_rotations,
long is_time_reversal) {
long(*rec_rotations)[3][3];
long(*rotations)[3][3];
long num_rot, num_rec_rot;

rec_rotations = (long(*)[3][3])py_rec_rotations.data();
rotations = (long(*)[3][3])py_rotations.data();
num_rot = (long)py_rotations.shape(0);

num_rec_rot = recgrid_get_reciprocal_point_group(
rec_rotations, rotations, num_rot, is_time_reversal, 1);

return num_rec_rot;
}

bool py_transform_rotations(nb::ndarray<> py_transformed_rotations,
nb::ndarray<> py_rotations, nb::ndarray<> py_D_diag,
nb::ndarray<> py_Q) {
long(*transformed_rotations)[3][3];
long(*rotations)[3][3];
long *D_diag;
long(*Q)[3];
long num_rot, succeeded;

transformed_rotations = (long(*)[3][3])py_transformed_rotations.data();
rotations = (long(*)[3][3])py_rotations.data();
D_diag = (long *)py_D_diag.data();
Q = (long(*)[3])py_Q.data();
num_rot = (long)py_transformed_rotations.shape(0);

succeeded = recgrid_transform_rotations(transformed_rotations, rotations,
num_rot, D_diag, Q);
if (succeeded) {
return true;
} else {
return false;
}
}

bool py_get_snf3x3(nb::ndarray<> py_D_diag, nb::ndarray<> py_P,
nb::ndarray<> py_Q, nb::ndarray<> py_A) {
long *D_diag;
long(*P)[3];
long(*Q)[3];
long(*A)[3];
long succeeded;

D_diag = (long *)py_D_diag.data();
P = (long(*)[3])py_P.data();
Q = (long(*)[3])py_Q.data();
A = (long(*)[3])py_A.data();

succeeded = recgrid_get_snf3x3(D_diag, P, Q, A);
if (succeeded) {
return true;
} else {
return false;
}
}

long py_get_bz_grid_addresses(nb::ndarray<> py_bz_grid_addresses,
nb::ndarray<> py_bz_map, nb::ndarray<> py_bzg2grg,
nb::ndarray<> py_D_diag, nb::ndarray<> py_Q,
nb::ndarray<> py_PS,
nb::ndarray<> py_reciprocal_lattice, long type) {
long(*bz_grid_addresses)[3];
long *bz_map;
long *bzg2grg;
long *D_diag;
long(*Q)[3];
long *PS;
double(*reciprocal_lattice)[3];
long num_total_gp;

bz_grid_addresses = (long(*)[3])py_bz_grid_addresses.data();
bz_map = (long *)py_bz_map.data();
bzg2grg = (long *)py_bzg2grg.data();
D_diag = (long *)py_D_diag.data();
Q = (long(*)[3])py_Q.data();
PS = (long *)py_PS.data();
reciprocal_lattice = (double(*)[3])py_reciprocal_lattice.data();

num_total_gp =
recgrid_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg,
D_diag, Q, PS, reciprocal_lattice, type);

return num_total_gp;
}

long py_rotate_bz_grid_addresses(long bz_grid_index, nb::ndarray<> py_rotation,
nb::ndarray<> py_bz_grid_addresses,
nb::ndarray<> py_bz_map,
nb::ndarray<> py_D_diag, nb::ndarray<> py_PS,
long type) {
long(*bz_grid_addresses)[3];
long(*rotation)[3];
long *bz_map;
long *D_diag;
long *PS;
long ret_bz_gp;

bz_grid_addresses = (long(*)[3])py_bz_grid_addresses.data();
rotation = (long(*)[3])py_rotation.data();
bz_map = (long *)py_bz_map.data();
D_diag = (long *)py_D_diag.data();
PS = (long *)py_PS.data();

ret_bz_gp = recgrid_rotate_bz_grid_index(
bz_grid_index, rotation, bz_grid_addresses, bz_map, D_diag, PS, type);

return ret_bz_gp;
}

NB_MODULE(_recgrid, m) {
m.def("grid_index_from_address", &py_get_grid_index_from_address);
m.def("ir_grid_map", &py_get_ir_grid_map);
m.def("gr_grid_addresses", &py_get_gr_grid_addresses);
m.def("reciprocal_rotations", &py_get_reciprocal_rotations);
m.def("transform_rotations", &py_transform_rotations);
m.def("snf3x3", &py_get_snf3x3);
m.def("bz_grid_addresses", &py_get_bz_grid_addresses);
m.def("rotate_bz_grid_index", &py_rotate_bz_grid_addresses);
}
Loading
Loading