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Merge pull request #250 from phonopy/recgrid
Isolate recprocal space grid code
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,179 @@ | ||
| #include <nanobind/nanobind.h> | ||
| #include <nanobind/ndarray.h> | ||
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| #include "recgrid.h" | ||
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| namespace nb = nanobind; | ||
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| long py_get_grid_index_from_address(nb::ndarray<> py_address, | ||
| nb::ndarray<> py_D_diag) { | ||
| long *address; | ||
| long *D_diag; | ||
| long gp; | ||
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| address = (long *)py_address.data(); | ||
| D_diag = (long *)py_D_diag.data(); | ||
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| gp = recgrid_get_grid_index_from_address(address, D_diag); | ||
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| return gp; | ||
| } | ||
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| 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; | ||
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| long *grid_mapping_table; | ||
| long num_ir; | ||
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| 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(); | ||
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| num_ir = recgrid_get_ir_grid_map(grid_mapping_table, rot, num_rot, D_diag, | ||
| is_shift); | ||
| return num_ir; | ||
| } | ||
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| 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; | ||
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| gr_grid_addresses = (long(*)[3])py_gr_grid_addresses.data(); | ||
| D_diag = (long *)py_D_diag.data(); | ||
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| recgrid_get_all_grid_addresses(gr_grid_addresses, D_diag); | ||
| } | ||
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| 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; | ||
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| rec_rotations = (long(*)[3][3])py_rec_rotations.data(); | ||
| rotations = (long(*)[3][3])py_rotations.data(); | ||
| num_rot = (long)py_rotations.shape(0); | ||
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| num_rec_rot = recgrid_get_reciprocal_point_group( | ||
| rec_rotations, rotations, num_rot, is_time_reversal, 1); | ||
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| return num_rec_rot; | ||
| } | ||
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| 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; | ||
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| 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); | ||
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| succeeded = recgrid_transform_rotations(transformed_rotations, rotations, | ||
| num_rot, D_diag, Q); | ||
| if (succeeded) { | ||
| return true; | ||
| } else { | ||
| return false; | ||
| } | ||
| } | ||
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| 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; | ||
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| 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(); | ||
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| succeeded = recgrid_get_snf3x3(D_diag, P, Q, A); | ||
| if (succeeded) { | ||
| return true; | ||
| } else { | ||
| return false; | ||
| } | ||
| } | ||
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| 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; | ||
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| 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(); | ||
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| num_total_gp = | ||
| recgrid_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg, | ||
| D_diag, Q, PS, reciprocal_lattice, type); | ||
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| return num_total_gp; | ||
| } | ||
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| 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; | ||
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| 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(); | ||
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| ret_bz_gp = recgrid_rotate_bz_grid_index( | ||
| bz_grid_index, rotation, bz_grid_addresses, bz_map, D_diag, PS, type); | ||
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| return ret_bz_gp; | ||
| } | ||
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| 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); | ||
| } |
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