Home
last modified time | relevance | path

Searched refs:basis_set_list_a (Results 1 – 13 of 13) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_overlap.F265 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
266 CALL basis_set_list_setup(basis_set_list_a, basis_type_a, qs_kind_set)
341 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
538 DEALLOCATE (basis_set_list_a, basis_set_list_b)
618 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
659 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
835 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
867 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
969 DEALLOCATE (basis_set_list_a, basis_set_list_b)
1025 basis=basis_set_list_a)
[all …]
H A Dqs_o3c_types.F63 POINTER :: basis_set_list_a, basis_set_list_b, & component
113 SUBROUTINE init_o3c_container(o3c, nspin, basis_set_list_a, basis_set_list_b, basis_set_list_c, & argument
117 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, & local
140 o3c%basis_set_list_a => basis_set_list_a
147 nkind = SIZE(basis_set_list_a)
235 NULLIFY (o3c_container%basis_set_list_a)
331 basis_set_list_a, basis_set_list_b, basis_set_list_c, & argument
339 OPTIONAL, POINTER :: basis_set_list_a, basis_set_list_b, & local
351 IF (PRESENT(basis_set_list_a)) basis_set_list_a => o3c%basis_set_list_a
H A Dcp_dbcsr_cp2k_link.F580 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b local
588 NULLIFY (screen_blk, atomic_kind_set, basis_set_list_a, &
611 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
612 CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
628 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
713 DEALLOCATE (basis_set_list_a, basis_set_list_b)
H A Dqs_o3c_methods.F72 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, & local
84 CALL get_o3c_container(o3c, basis_set_list_a=basis_set_list_a, &
115 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
H A Dxas_tdp_integrals.F264 SUBROUTINE fill_pqX_tensor(pq_X, ab_nl, ac_nl, basis_set_list_a, basis_set_list_b, & argument
271 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, & local
317 nbasis = SIZE(basis_set_list_a)
322 CALL get_gto_basis_set(gto_basis_set=basis_set_list_a(ibasis)%gto_basis_set, &
376 IF (ilist == 1) basis_set_list => basis_set_list_a
418 IF (ilist == 1) basis_set => basis_set_list_a(ibasis)%gto_basis_set
472 CALL init_o3c_container(o3c, 1, basis_set_list_a, basis_set_list_b, basis_set_list_c, &
507 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
H A Dmp2_eri.F668 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b local
730 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
731 CALL basis_set_list_setup(basis_set_list_a, basis_type_a, qs_kind_set)
751 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
1002 DEALLOCATE (basis_set_list_a, basis_set_list_b)
H A Dqs_scf_post_gpw.F3102 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b local
3124 NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
3132 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
3133 CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
3147 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
3193 DEALLOCATE (basis_set_list_a, basis_set_list_b)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_overlap.F219 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
220 CALL basis_set_list_setup(basis_set_list_a, basis_type_a, qs_kind_set)
280 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
452 DEALLOCATE (basis_set_list_a, basis_set_list_b)
530 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
560 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
733 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
742 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
845 DEALLOCATE (basis_set_list_a, basis_set_list_b)
901 basis=basis_set_list_a)
[all …]
H A Dqs_o3c_types.F63 POINTER :: basis_set_list_a, basis_set_list_b, & component
113 SUBROUTINE init_o3c_container(o3c, nspin, basis_set_list_a, basis_set_list_b, basis_set_list_c, & argument
117 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, & local
140 o3c%basis_set_list_a => basis_set_list_a
147 nkind = SIZE(basis_set_list_a)
235 NULLIFY (o3c_container%basis_set_list_a)
331 basis_set_list_a, basis_set_list_b, basis_set_list_c, & argument
339 OPTIONAL, POINTER :: basis_set_list_a, basis_set_list_b, & local
351 IF (PRESENT(basis_set_list_a)) basis_set_list_a => o3c%basis_set_list_a
H A Dqs_o3c_methods.F91 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b, & local
103 CALL get_o3c_container(o3c, basis_set_list_a=basis_set_list_a, &
134 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
365 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list, basis_set_list_a, & local
371 NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_list_c, basis_set_a, basis_set_b)
379 CALL get_o3c_container(o3c, nspin=nspin, basis_set_list_a=basis_set_list_a, &
383 nbasis = SIZE(basis_set_list_a)
387 CALL get_gto_basis_set(gto_basis_set=basis_set_list_a(ibasis)%gto_basis_set, &
475 IF (ilist == 1) basis_set_list => basis_set_list_a
511 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
H A Dcp_dbcsr_cp2k_link.F580 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b local
588 NULLIFY (screen_blk, atomic_kind_set, basis_set_list_a, &
611 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
612 CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
628 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
713 DEALLOCATE (basis_set_list_a, basis_set_list_b)
H A Dmp2_eri.F669 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b local
731 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
732 CALL basis_set_list_setup(basis_set_list_a, basis_type_a, qs_kind_set)
752 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
1003 DEALLOCATE (basis_set_list_a, basis_set_list_b)
H A Dqs_scf_post_gpw.F3200 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b local
3222 NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
3230 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
3231 CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
3245 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
3291 DEALLOCATE (basis_set_list_a, basis_set_list_b)