Searched refs:atomlist_cell (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | negf_control_types.F | 50 DIMENSION(:) :: atomlist_cell component 173 IF (ALLOCATED(negf_control%contacts(i)%atomlist_cell)) THEN 174 DO j = SIZE(negf_control%contacts(i)%atomlist_cell), 1, -1 175 IF (ALLOCATED(negf_control%contacts(i)%atomlist_cell(j)%vector)) & 176 DEALLOCATE (negf_control%contacts(i)%atomlist_cell(j)%vector) 178 DEALLOCATE (negf_control%contacts(i)%atomlist_cell) 276 ALLOCATE (negf_control%contacts(i_rep)%atomlist_cell(n2_rep)) 279 …CALL read_negf_atomlist(negf_control%contacts(i_rep)%atomlist_cell(i2_rep)%vector, cell_section, i…
|
H A D | negf_env_types.F | 588 nao_c = number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(1)%vector) 618 direction_vector = particle_set(contact_control%atomlist_cell(icell)%vector(1))%r 619 DO iatom = 2, SIZE(contact_control%atomlist_cell(icell)%vector) 633 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(1)%vector))) 634 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(1)%vector(:) 635 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(2)%vector))) 636 contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(2)%vector(:) 638 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(2)%vector))) 639 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(2)%vector(:) 640 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(1)%vector))) [all …]
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | negf_control_types.F | 50 DIMENSION(:) :: atomlist_cell component 173 IF (ALLOCATED(negf_control%contacts(i)%atomlist_cell)) THEN 174 DO j = SIZE(negf_control%contacts(i)%atomlist_cell), 1, -1 175 IF (ALLOCATED(negf_control%contacts(i)%atomlist_cell(j)%vector)) & 176 DEALLOCATE (negf_control%contacts(i)%atomlist_cell(j)%vector) 178 DEALLOCATE (negf_control%contacts(i)%atomlist_cell) 276 ALLOCATE (negf_control%contacts(i_rep)%atomlist_cell(n2_rep)) 279 …CALL read_negf_atomlist(negf_control%contacts(i_rep)%atomlist_cell(i2_rep)%vector, cell_section, i…
|
H A D | negf_env_types.F | 588 nao_c = number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(1)%vector) 618 direction_vector = particle_set(contact_control%atomlist_cell(icell)%vector(1))%r 619 DO iatom = 2, SIZE(contact_control%atomlist_cell(icell)%vector) 633 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(1)%vector))) 634 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(1)%vector(:) 635 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(2)%vector))) 636 contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(2)%vector(:) 638 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(2)%vector))) 639 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(2)%vector(:) 640 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(1)%vector))) [all …]
|