/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_overlap.F | 265 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 …]
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H A D | qs_o3c_types.F | 63 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
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H A D | cp_dbcsr_cp2k_link.F | 580 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)
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H A D | qs_o3c_methods.F | 72 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
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H A D | xas_tdp_integrals.F | 264 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
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H A D | mp2_eri.F | 668 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)
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H A D | qs_scf_post_gpw.F | 3102 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_overlap.F | 219 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 …]
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H A D | qs_o3c_types.F | 63 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
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H A D | qs_o3c_methods.F | 91 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
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H A D | cp_dbcsr_cp2k_link.F | 580 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)
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H A D | mp2_eri.F | 669 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)
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H A D | qs_scf_post_gpw.F | 3200 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)
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