Searched refs:atomlist_screening (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
59 natoms_screening = SIZE(atomlist_screening)
68 origin = particle_set(atomlist_screening(1))%r
70 origin = origin + particle_set(atomlist_screening(iatom))%r
89 vector = particle_set(atomlist_screening(iatom))%r - origin
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| H A D | negf_control_types.F | 47 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_bulk, atomlist_screening component
170 IF (ALLOCATED(negf_control%contacts(i)%atomlist_screening)) &
171 DEALLOCATE (negf_control%contacts(i)%atomlist_screening)
242 …CALL read_negf_atomlist(negf_control%contacts(i_rep)%atomlist_screening, region_section, 1, subsys)
399 IF (ALLOCATED(negf_control%contacts(i_rep)%atomlist_screening)) THEN
400 IF (ALLOCATED(negf_control%contacts(i_rep)%atomlist_screening)) &
401 natoms_total = natoms_total + SIZE(negf_control%contacts(i_rep)%atomlist_screening)
415 IF (ALLOCATED(negf_control%contacts(i_rep)%atomlist_screening)) THEN
416 natoms_current = SIZE(negf_control%contacts(i_rep)%atomlist_screening)
419 negf_control%contacts(i_rep)%atomlist_screening(1:natoms_current)
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| H A D | negf_env_types.F | 338 contact_control%atomlist_screening, &
602 contact_control%atomlist_screening, &
611 origin = particle_set(contact_control%atomlist_screening(1))%r
612 DO iatom = 2, SIZE(contact_control%atomlist_screening)
613 origin = origin + particle_set(contact_control%atomlist_screening(iatom))%r
615 origin = origin/REAL(SIZE(contact_control%atomlist_screening), kind=dp)
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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
59 natoms_screening = SIZE(atomlist_screening)
68 origin = particle_set(atomlist_screening(1))%r
70 origin = origin + particle_set(atomlist_screening(iatom))%r
89 vector = particle_set(atomlist_screening(iatom))%r - origin
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| H A D | negf_control_types.F | 47 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_bulk, atomlist_screening component
170 IF (ALLOCATED(negf_control%contacts(i)%atomlist_screening)) &
171 DEALLOCATE (negf_control%contacts(i)%atomlist_screening)
242 …CALL read_negf_atomlist(negf_control%contacts(i_rep)%atomlist_screening, region_section, 1, subsys)
399 IF (ALLOCATED(negf_control%contacts(i_rep)%atomlist_screening)) THEN
400 IF (ALLOCATED(negf_control%contacts(i_rep)%atomlist_screening)) &
401 natoms_total = natoms_total + SIZE(negf_control%contacts(i_rep)%atomlist_screening)
415 IF (ALLOCATED(negf_control%contacts(i_rep)%atomlist_screening)) THEN
416 natoms_current = SIZE(negf_control%contacts(i_rep)%atomlist_screening)
419 negf_control%contacts(i_rep)%atomlist_screening(1:natoms_current)
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| H A D | negf_env_types.F | 338 contact_control%atomlist_screening, &
602 contact_control%atomlist_screening, &
611 origin = particle_set(contact_control%atomlist_screening(1))%r
612 DO iatom = 2, SIZE(contact_control%atomlist_screening)
613 origin = origin + particle_set(contact_control%atomlist_screening(iatom))%r
615 origin = origin/REAL(SIZE(contact_control%atomlist_screening), kind=dp)
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