/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dft_plus_u.F | 219 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local 263 NULLIFY (last_sgf) 496 last_sgf=last_sgf, & 560 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset) 869 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local 907 NULLIFY (last_sgf) 1113 last_sgf=last_sgf, & 1177 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset) 1523 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local 1554 NULLIFY (last_sgf) [all …]
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H A D | qs_dftb_matrices.F | 896 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 918 ALLOCATE (last_sgf(natom)) 922 last_sgf=last_sgf) 931 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 955 DEALLOCATE (last_sgf) 986 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 1008 ALLOCATE (last_sgf(natom)) 1012 last_sgf=last_sgf) 1021 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 1047 DEALLOCATE (last_sgf)
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H A D | qs_tddfpt2_stda_utils.F | 430 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, kind_of, last_sgf local 477 ALLOCATE (last_sgf(natom)) 478 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf) 520 DO is = first_sgf(ia), last_sgf(ia) 576 DO is = first_sgf(ia), last_sgf(ia) 640 DEALLOCATE (first_sgf, last_sgf)
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H A D | cp_dbcsr_output.F | 368 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 391 ALLOCATE (last_sgf(natom)) 394 last_sgf=last_sgf) 470 DO iso = first_sgf(iatom), last_sgf(iatom) 492 DEALLOCATE (last_sgf)
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H A D | pao_linpot_rotinv.F | 273 sgla1 = basis_set%last_sgf(ishell, iset) 275 sgla2 = basis_set%last_sgf(jshell, jset) 302 sgla1 = basis_set%last_sgf(ishell, iset) 304 sgla2 = basis_set%last_sgf(jshell, jset) 388 sgla1 = basis_set%last_sgf(ishell, iset) 390 sgla2 = basis_set%last_sgf(jshell, jset)
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H A D | lri_environment_init.F | 199 i2 = orb_basis_set%last_sgf(n2, iset) 212 i2 = orb_basis_set%last_sgf(ishell, iset) 440 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 485 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 527 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 576 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 578 DO jsgf = basis%first_sgf(jshell, jset), basis%last_sgf(jshell, jset)
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H A D | qs_linres_current_utils.F | 146 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 239 ALLOCATE (last_sgf(natom)) 242 last_sgf=last_sgf) 244 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 245 DEALLOCATE (first_sgf, last_sgf) 595 INTEGER, ALLOCATABLE, DIMENSION(:) :: buff, first_sgf, last_sgf local 1309 first_sgf(natom), last_sgf(natom)) 1313 last_sgf=last_sgf) 1317 DO iao = first_sgf(iatom), last_sgf(iatom) 1324 DEALLOCATE (first_sgf, last_sgf, state_list)
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H A D | particle_methods.F | 93 SUBROUTINE get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, & argument 98 INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL :: first_sgf, last_sgf, nsgf, nmao local 112 IF (PRESENT(last_sgf)) THEN 113 CPASSERT(SIZE(last_sgf) >= nparticle) 122 IF (PRESENT(first_sgf) .OR. PRESENT(last_sgf) .OR. PRESENT(nsgf)) THEN 134 IF (PRESENT(last_sgf)) last_sgf(iparticle) = isgf
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H A D | paw_proj_set_types.F | 254 last_sgf local 269 NULLIFY (first_cgf, first_sgf, last_cgf, last_sgf, gcc, l, set_radius, set_radius2) 280 l=l, last_cgf=last_cgf, last_sgf=last_sgf, & 694 isgfmax = last_sgf(ishell, iset) 720 isgfmax = last_sgf(ishell, iset)
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H A D | qs_linres_current.F | 191 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 283 ALLOCATE (last_sgf(natom)) 286 last_sgf=last_sgf) 288 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 290 DEALLOCATE (last_sgf) 2362 ALLOCATE (last_sgf(natom)) 2365 last_sgf=last_sgf) 2369 DEALLOCATE (last_sgf) 2776 ALLOCATE (last_sgf(natom)) 2779 last_sgf=last_sgf) [all …]
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H A D | qs_linres_issc_utils.F | 790 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 941 ALLOCATE (last_sgf(natom)) 944 last_sgf=last_sgf) 946 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 948 DEALLOCATE (last_sgf)
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H A D | qs_linres_op.F | 123 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 196 ALLOCATE (last_sgf(natom)) 200 last_sgf=last_sgf) 222 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 420 DEALLOCATE (first_sgf, last_sgf)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | dft_plus_u.F | 219 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local 263 NULLIFY (last_sgf) 496 last_sgf=last_sgf, & 560 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset) 869 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local 907 NULLIFY (last_sgf) 1113 last_sgf=last_sgf, & 1177 DO isgf = first_sgf(ishell, iset), last_sgf(ishell, iset) 1523 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, l, last_sgf local 1554 NULLIFY (last_sgf) [all …]
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H A D | qs_dftb_matrices.F | 896 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 918 ALLOCATE (last_sgf(natom)) 922 last_sgf=last_sgf) 931 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 955 DEALLOCATE (last_sgf) 986 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 1008 ALLOCATE (last_sgf(natom)) 1012 last_sgf=last_sgf) 1021 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 1047 DEALLOCATE (last_sgf)
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H A D | cp_dbcsr_output.F | 368 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 391 ALLOCATE (last_sgf(natom)) 394 last_sgf=last_sgf) 470 DO iso = first_sgf(iatom), last_sgf(iatom) 492 DEALLOCATE (last_sgf)
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H A D | pao_linpot_rotinv.F | 273 sgla1 = basis_set%last_sgf(ishell, iset) 275 sgla2 = basis_set%last_sgf(jshell, jset) 302 sgla1 = basis_set%last_sgf(ishell, iset) 304 sgla2 = basis_set%last_sgf(jshell, jset) 388 sgla1 = basis_set%last_sgf(ishell, iset) 390 sgla2 = basis_set%last_sgf(jshell, jset)
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H A D | lri_environment_init.F | 199 i2 = orb_basis_set%last_sgf(n2, iset) 212 i2 = orb_basis_set%last_sgf(ishell, iset) 440 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 485 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 527 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 576 DO isgf = basis%first_sgf(ishell, iset), basis%last_sgf(ishell, iset) 578 DO jsgf = basis%first_sgf(jshell, jset), basis%last_sgf(jshell, jset)
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H A D | qs_linres_current_utils.F | 146 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 239 ALLOCATE (last_sgf(natom)) 242 last_sgf=last_sgf) 244 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 245 DEALLOCATE (first_sgf, last_sgf) 595 INTEGER, ALLOCATABLE, DIMENSION(:) :: buff, first_sgf, last_sgf local 1309 first_sgf(natom), last_sgf(natom)) 1313 last_sgf=last_sgf) 1317 DO iao = first_sgf(iatom), last_sgf(iatom) 1324 DEALLOCATE (first_sgf, last_sgf, state_list)
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H A D | particle_methods.F | 93 SUBROUTINE get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, & argument 98 INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL :: first_sgf, last_sgf, nsgf, nmao local 113 IF (PRESENT(last_sgf)) THEN 114 CPASSERT(SIZE(last_sgf) >= nparticle) 123 IF (PRESENT(first_sgf) .OR. PRESENT(last_sgf) .OR. PRESENT(nsgf)) THEN 135 IF (PRESENT(last_sgf)) last_sgf(iparticle) = isgf
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H A D | qs_linres_current.F | 185 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 277 ALLOCATE (last_sgf(natom)) 280 last_sgf=last_sgf) 282 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 284 DEALLOCATE (last_sgf) 2179 ALLOCATE (last_sgf(natom)) 2182 last_sgf=last_sgf) 2186 DEALLOCATE (last_sgf) 2593 ALLOCATE (last_sgf(natom)) 2596 last_sgf=last_sgf) [all …]
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H A D | paw_proj_set_types.F | 254 last_sgf local 269 NULLIFY (first_cgf, first_sgf, last_cgf, last_sgf, gcc, l, set_radius, set_radius2) 280 l=l, last_cgf=last_cgf, last_sgf=last_sgf, & 692 isgfmax = last_sgf(ishell, iset) 718 isgfmax = last_sgf(ishell, iset)
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H A D | qs_linres_issc_utils.F | 790 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 941 ALLOCATE (last_sgf(natom)) 944 last_sgf=last_sgf) 946 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 948 DEALLOCATE (last_sgf)
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H A D | qs_linres_op.F | 123 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf local 196 ALLOCATE (last_sgf(natom)) 200 last_sgf=last_sgf) 222 CALL dbcsr_convert_offsets_to_sizes(first_sgf, row_blk_sizes, last_sgf) 420 DEALLOCATE (first_sgf, last_sgf)
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | basis_set_types.F | 164 NULLIFY (gto_basis_set%last_sgf) 231 DEALLOCATE (gto_basis_set%last_sgf) 308 bout%last_sgf = bin%last_sgf 454 ALLOCATE (pbasis%last_sgf(mpgf, nset)) 466 pbasis%last_sgf(ishell, iset) = ns 594 bout%last_sgf(ishell, iset) = ns 734 IF (PRESENT(last_sgf)) last_sgf => gto_basis_set%last_sgf 919 last_sgf = gto_basis_set%last_sgf(ishell, iset) 925 … gto_basis_set%scon(n1:n2, first_sgf:last_sgf) = gto_basis_set%sphi(nn1:nn2, first_sgf:last_sgf) 1923 IF (PRESENT(last_sgf)) gto_basis_set%last_sgf(:, :) = last_sgf(:, :) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | basis_set_types.F | 169 NULLIFY (gto_basis_set%last_sgf) 236 DEALLOCATE (gto_basis_set%last_sgf) 313 bout%last_sgf = bin%last_sgf 459 ALLOCATE (pbasis%last_sgf(mpgf, nset)) 471 pbasis%last_sgf(ishell, iset) = ns 599 bout%last_sgf(ishell, iset) = ns 739 IF (PRESENT(last_sgf)) last_sgf => gto_basis_set%last_sgf 924 last_sgf = gto_basis_set%last_sgf(ishell, iset) 930 … gto_basis_set%scon(n1:n2, first_sgf:last_sgf) = gto_basis_set%sphi(nn1:nn2, first_sgf:last_sgf) 1936 IF (PRESENT(last_sgf)) gto_basis_set%last_sgf(:, :) = last_sgf(:, :) [all …]
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