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(git:1f9fd2c)
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(git:1f9fd2c)
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K-points and crystal symmetry routines. More...
Data Types | |
| type | csym_type |
| CSM type. More... | |
Functions/Subroutines | |
| subroutine, public | release_csym_type (csym) |
| Release the CSYM type. | |
| subroutine, public | crys_sym_gen (csym, scoor, types, hmat, delta, iounit, use_spglib) |
| ... | |
| subroutine, public | kpoint_gen (csym, nk, symm, shift, full_grid, gamma_centered, inversion_symmetry_only, use_spglib_reduction, use_spglib_backend) |
| ... | |
| subroutine, public | kpoint_gen_general (csym, xkp_in, wkp_in, symm, full_grid, inversion_symmetry_only, use_spglib_reduction, use_spglib_backend) |
| Reduce an explicitly supplied GENERAL k-point set. | |
| subroutine, public | print_crys_symmetry (csym) |
| ... | |
| subroutine, public | print_kp_symmetry (csym) |
| ... | |
K-points and crystal symmetry routines.
| subroutine, public cryssym::release_csym_type | ( | type(csym_type) | csym | ) |
| subroutine, public cryssym::crys_sym_gen | ( | type(csym_type) | csym, |
| real(kind=dp), dimension(:, :), intent(in) | scoor, | ||
| integer, dimension(:), intent(in) | types, | ||
| real(kind=dp), dimension(3, 3), intent(in) | hmat, | ||
| real(kind=dp), intent(in), optional | delta, | ||
| integer, intent(in), optional | iounit, | ||
| logical, intent(in), optional | use_spglib | ||
| ) |
| subroutine, public cryssym::kpoint_gen | ( | type(csym_type) | csym, |
| integer, dimension(3), intent(in) | nk, | ||
| logical, intent(in), optional | symm, | ||
| real(kind=dp), dimension(3), intent(in), optional | shift, | ||
| logical, intent(in), optional | full_grid, | ||
| logical, intent(in), optional | gamma_centered, | ||
| logical, intent(in), optional | inversion_symmetry_only, | ||
| logical, intent(in), optional | use_spglib_reduction, | ||
| logical, intent(in), optional | use_spglib_backend | ||
| ) |
| subroutine, public cryssym::kpoint_gen_general | ( | type(csym_type) | csym, |
| real(kind=dp), dimension(:, :), intent(in) | xkp_in, | ||
| real(kind=dp), dimension(:), intent(in) | wkp_in, | ||
| logical, intent(in), optional | symm, | ||
| logical, intent(in), optional | full_grid, | ||
| logical, intent(in), optional | inversion_symmetry_only, | ||
| logical, intent(in), optional | use_spglib_reduction, | ||
| logical, intent(in), optional | use_spglib_backend | ||
| ) |
Reduce an explicitly supplied GENERAL k-point set.
| csym | ... |
| xkp_in | explicit k-point coordinates in reciprocal lattice coordinates |
| wkp_in | explicit k-point weights |
| symm | ... |
| full_grid | ... |
| inversion_symmetry_only | ... |
| use_spglib_reduction | ... |
| use_spglib_backend | ... |
Definition at line 460 of file cryssym.F.
| subroutine, public cryssym::print_crys_symmetry | ( | type(csym_type) | csym | ) |
1.9.8