Searched refs:atomlist_bulk (Results 1 – 6 of 6) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | negf_vectors.F | 41 atomlist_screening, atomlist_bulk, subsys) argument
44 INTEGER, DIMENSION(:), INTENT(in) :: atomlist_screening, atomlist_bulk local
60 natoms_bulk = SIZE(atomlist_bulk)
75 direction_vector = particle_set(atomlist_bulk(1))%r
77 direction_vector = direction_vector + particle_set(atomlist_bulk(iatom))%r
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| H A D | negf_env_types.F | 339 contact_control%atomlist_bulk, &
345 natoms = SIZE(contact_control%atomlist_bulk)
359 atomlist_bulk=contact_control%atomlist_bulk, &
369 atomlist_bulk=contact_control%atomlist_bulk, &
603 contact_control%atomlist_bulk, &
1108 natoms_bulk = SIZE(atomlist_bulk)
1116 vector = particle_set(atomlist_bulk(iatom))%r - origin
1140 atomlist_cell0(natoms_cell0) = atomlist_bulk(iatom)
1189 natoms_bulk = SIZE(atomlist_bulk)
1198 vector = particle_set(atomlist_bulk(iatom))%r - origin
[all …]
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| H A D | negf_control_types.F | 47 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_bulk, atomlist_screening component
167 IF (ALLOCATED(negf_control%contacts(i)%atomlist_bulk)) &
168 DEALLOCATE (negf_control%contacts(i)%atomlist_bulk)
256 … CALL read_negf_atomlist(negf_control%contacts(i_rep)%atomlist_bulk, region_section, 1, subsys)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | negf_vectors.F | 41 atomlist_screening, atomlist_bulk, subsys) argument
44 INTEGER, DIMENSION(:), INTENT(in) :: atomlist_screening, atomlist_bulk local
60 natoms_bulk = SIZE(atomlist_bulk)
75 direction_vector = particle_set(atomlist_bulk(1))%r
77 direction_vector = direction_vector + particle_set(atomlist_bulk(iatom))%r
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| H A D | negf_env_types.F | 339 contact_control%atomlist_bulk, &
345 natoms = SIZE(contact_control%atomlist_bulk)
359 atomlist_bulk=contact_control%atomlist_bulk, &
369 atomlist_bulk=contact_control%atomlist_bulk, &
603 contact_control%atomlist_bulk, &
1108 natoms_bulk = SIZE(atomlist_bulk)
1116 vector = particle_set(atomlist_bulk(iatom))%r - origin
1140 atomlist_cell0(natoms_cell0) = atomlist_bulk(iatom)
1189 natoms_bulk = SIZE(atomlist_bulk)
1198 vector = particle_set(atomlist_bulk(iatom))%r - origin
[all …]
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| H A D | negf_control_types.F | 47 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_bulk, atomlist_screening component
167 IF (ALLOCATED(negf_control%contacts(i)%atomlist_bulk)) &
168 DEALLOCATE (negf_control%contacts(i)%atomlist_bulk)
256 … CALL read_negf_atomlist(negf_control%contacts(i_rep)%atomlist_bulk, region_section, 1, subsys)
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