Searched defs:write_symmetry (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | cp_symmetry.F | 58 SUBROUTINE write_symmetry(particle_set, cell, input_section) subroutine
63 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_symmetry', routineP = moduleN//':'//routineN argument
65 CHARACTER(LEN=2), ALLOCATABLE, DIMENSION(:) :: element
66 CHARACTER(LEN=8) :: csymm, esymm
67 INTEGER :: handle, i, iw, natom, plevel
68 INTEGER, ALLOCATABLE, DIMENSION(:) :: atype, z local
69 … LOGICAL :: check, molecular, pall, pcoor, pinertia, &
70 prmat, psymmele
72 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: weight
73 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord, scoord
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | cp_symmetry.F | 58 SUBROUTINE write_symmetry(particle_set, cell, input_section) subroutine
63 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_symmetry', routineP = moduleN//':'//routineN argument
65 CHARACTER(LEN=2), ALLOCATABLE, DIMENSION(:) :: element
66 CHARACTER(LEN=8) :: csymm, esymm
67 INTEGER :: handle, i, iw, natom, plevel
68 INTEGER, ALLOCATABLE, DIMENSION(:) :: atype, z local
69 … LOGICAL :: check, molecular, pall, pcoor, pinertia, &
70 prmat, psymmele
72 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: weight
73 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord, scoord
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| /dports/science/py-phonopy/phonopy-2.11.0/phonopy/interface/ |
| H A D | crystal.py | 105 def write_crystal(filename, cell, conv_numbers, template_file="TEMPLATE", write_symmetry=False): argument
178 def get_crystal_structure(cell, conv_numbers, write_symmetry=False): argument
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| /dports/science/phonopy/phonopy-2.11.0/phonopy/interface/ |
| H A D | crystal.py | 105 def write_crystal(filename, cell, conv_numbers, template_file="TEMPLATE", write_symmetry=False): argument
178 def get_crystal_structure(cell, conv_numbers, write_symmetry=False): argument
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