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Searched refs:atomlist_cell (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dnegf_control_types.F50 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 Dnegf_env_types.F588 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 Dnegf_control_types.F50 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 Dnegf_env_types.F588 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 …]