/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_connectivity_util.F | 647 DO j = 1, SIZE(conn_info%ub_a) 648 j1 = map_atom_mol(conn_info%ub_a(j)) 659 DO j = 1, SIZE(conn_info%ub_a) 660 j1 = map_atom_mol(conn_info%ub_a(j)) 665 c_var_a(idim) = conn_info%ub_a(j) 677 IF (ASSOCIATED(conn_info%ub_a)) nvar1 = SIZE(conn_info%ub_a) 686 j1 = map_atom_mol(conn_info%ub_a(i)) 733 conn_info%ub_a(jind), & 1306 IF (ASSOCIATED(conn_info%ub_a)) THEN 1307 nub = SIZE(conn_info%ub_a) [all …]
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H A D | force_field_types.F | 63 CHARACTER(LEN=default_string_length), POINTER :: ub_a(:) component 107 CHARACTER(LEN=default_string_length), POINTER :: ub_a(:) component 307 NULLIFY (chm_info%ub_a) 402 NULLIFY (inp_info%ub_a) 590 IF (ASSOCIATED(chm_info%ub_a)) THEN 591 DEALLOCATE (chm_info%ub_a) 838 IF (ASSOCIATED(inp_info%ub_a)) THEN 839 DEALLOCATE (inp_info%ub_a)
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H A D | topology_types.F | 53 INTEGER, POINTER :: ub_a(:), ub_b(:), ub_c(:) component 270 NULLIFY (topology%conn_info%ub_a) 456 IF (ASSOCIATED(topology%conn_info%ub_a)) THEN 457 DEALLOCATE (topology%conn_info%ub_a)
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H A D | force_fields_ext.F | 460 CALL reallocate(chm_info%ub_a, 1, nub) 465 chm_info%ub_a(nub) = string 471 TRIM(chm_info%ub_a(nub)), " ", &
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H A D | force_fields_input.F | 379 CALL reallocate(inp_info%ub_a, 1, nubs) 384 CALL read_ubs_section(inp_info%ub_kind, inp_info%ub_a, inp_info%ub_b, inp_info%ub_c, & 1727 SUBROUTINE read_ubs_section(ub_kind, ub_a, ub_b, ub_c, ub_k, ub_r0, section, start) argument 1730 DIMENSION(:), POINTER :: ub_a, ub_b, ub_c local 1754 ub_a(start + isec) = atm_names(1) 1757 CALL uppercase(ub_a(start + isec))
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H A D | force_fields_all.F | 1173 IF (ASSOCIATED(chm_info%ub_a)) THEN 1174 DO k = 1, SIZE(chm_info%ub_a) 1175 IF ((((chm_info%ub_a(k)) == (name_atm_a)) .AND. & 1178 (((chm_info%ub_a(k)) == (name_atm_c)) .AND. & 1198 IF (ASSOCIATED(inp_info%ub_a)) THEN 1199 DO k = 1, SIZE(inp_info%ub_a) 1200 IF ((((inp_info%ub_a(k)) == (name_atm_a)) .AND. & 1203 (((inp_info%ub_a(k)) == (name_atm_c)) .AND. &
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H A D | topology_psf.F | 472 CALL reallocate(conn_info%ub_a, 1, ntheta) 475 conn_info%ub_a(:) = conn_info%theta_a(:)
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H A D | topology_generate_util.F | 1756 CALL reallocate(conn_info%ub_a, 1, ntheta) 1761 conn_info%ub_a(itheta) = conn_info%theta_a(itheta)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_connectivity_util.F | 647 DO j = 1, SIZE(conn_info%ub_a) 648 j1 = map_atom_mol(conn_info%ub_a(j)) 659 DO j = 1, SIZE(conn_info%ub_a) 660 j1 = map_atom_mol(conn_info%ub_a(j)) 665 c_var_a(idim) = conn_info%ub_a(j) 677 IF (ASSOCIATED(conn_info%ub_a)) nvar1 = SIZE(conn_info%ub_a) 686 j1 = map_atom_mol(conn_info%ub_a(i)) 733 conn_info%ub_a(jind), & 1306 IF (ASSOCIATED(conn_info%ub_a)) THEN 1307 nub = SIZE(conn_info%ub_a) [all …]
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H A D | force_field_types.F | 63 CHARACTER(LEN=default_string_length), POINTER :: ub_a(:) component 107 CHARACTER(LEN=default_string_length), POINTER :: ub_a(:) component 307 NULLIFY (chm_info%ub_a) 402 NULLIFY (inp_info%ub_a) 590 IF (ASSOCIATED(chm_info%ub_a)) THEN 591 DEALLOCATE (chm_info%ub_a) 838 IF (ASSOCIATED(inp_info%ub_a)) THEN 839 DEALLOCATE (inp_info%ub_a)
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H A D | topology_types.F | 53 INTEGER, POINTER :: ub_a(:), ub_b(:), ub_c(:) component 270 NULLIFY (topology%conn_info%ub_a) 456 IF (ASSOCIATED(topology%conn_info%ub_a)) THEN 457 DEALLOCATE (topology%conn_info%ub_a)
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H A D | force_fields_ext.F | 460 CALL reallocate(chm_info%ub_a, 1, nub) 465 chm_info%ub_a(nub) = string 471 TRIM(chm_info%ub_a(nub)), " ", &
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H A D | force_fields_input.F | 379 CALL reallocate(inp_info%ub_a, 1, nubs) 384 CALL read_ubs_section(inp_info%ub_kind, inp_info%ub_a, inp_info%ub_b, inp_info%ub_c, & 1727 SUBROUTINE read_ubs_section(ub_kind, ub_a, ub_b, ub_c, ub_k, ub_r0, section, start) argument 1730 DIMENSION(:), POINTER :: ub_a, ub_b, ub_c local 1754 ub_a(start + isec) = atm_names(1) 1757 CALL uppercase(ub_a(start + isec))
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H A D | force_fields_all.F | 1173 IF (ASSOCIATED(chm_info%ub_a)) THEN 1174 DO k = 1, SIZE(chm_info%ub_a) 1175 IF ((((chm_info%ub_a(k)) == (name_atm_a)) .AND. & 1178 (((chm_info%ub_a(k)) == (name_atm_c)) .AND. & 1198 IF (ASSOCIATED(inp_info%ub_a)) THEN 1199 DO k = 1, SIZE(inp_info%ub_a) 1200 IF ((((inp_info%ub_a(k)) == (name_atm_a)) .AND. & 1203 (((inp_info%ub_a(k)) == (name_atm_c)) .AND. &
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H A D | topology_psf.F | 472 CALL reallocate(conn_info%ub_a, 1, ntheta) 475 conn_info%ub_a(:) = conn_info%theta_a(:)
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H A D | topology_generate_util.F | 1756 CALL reallocate(conn_info%ub_a, 1, ntheta) 1761 conn_info%ub_a(itheta) = conn_info%theta_a(itheta)
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/dports/math/dbcsr/dbcsr-2.1.0/src/ops/ |
H A D | dbcsr_operations.F | 3010 INTEGER :: ub_a, ub_b local 3012 ub_a = first_lb_a + nze - 1 3019 matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a), 1) 3021 matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & 3022 matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) + & 3027 matrix_a%wms(iw)%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & 3031 matrix_a%wms(iw)%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/exts/dbcsr/src/ops/ |
H A D | dbcsr_operations.F | 3051 INTEGER :: ub_a, ub_b local 3053 ub_a = first_lb_a + nze - 1 3060 matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a), 1) 3062 matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & 3063 matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) + & 3068 matrix_a%wms(iw)%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & 3072 matrix_a%wms(iw)%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = &
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