/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hfx_screening_methods.F | 300 coeffs_set, coeffs_kind, coeffs_pgf, radii_pgf, & argument 312 DIMENSION(:, :, :, :, :, :), POINTER :: coeffs_pgf, radii_pgf local 415 … R1 = MAX(0.0_dp, radii_pgf(jpgf, ipgf, jset, iset, jkind, ikind)%x(1)*rb(1)**2 + & 416 radii_pgf(jpgf, ipgf, jset, iset, jkind, ikind)%x(2)) 517 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 603 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 658 radii_pgf, max_set, max_pgf, eps_schwarz, & argument 664 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf local 696 ALLOCATE (radii_pgf(max_pgf, max_pgf, max_set, max_set, nkind, nkind)) 703 radii_pgf(jpgf, ipgf, jset, iset, jkind, ikind)%x(:) = 0.0_dp [all …]
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H A D | mp2_ri_libint.F | 485 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 507 radii_pgf, RI_basis_parameter, RI_basis_info) 509 ALLOCATE (radii_pgf_large(SIZE(radii_pgf, 1), SIZE(radii_pgf, 2))) 511 DO iiB = 1, SIZE(radii_pgf, 1) 512 DO jjB = 1, SIZE(radii_pgf, 2) 1004 radii_pgf, RI_basis_parameter, RI_basis_info) argument 1040 DIMENSION(:, :, :, :, :, :), POINTER :: screen_coeffs_pgf, radii_pgf local 1189 radii_pgf => shm_master_x_data%pair_dist_radii_pgf
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H A D | mp2_direct_method.F | 177 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 201 radii_pgf) 501 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 502 tmp_R_2 => radii_pgf(:, :, lset, kset, lkind, kkind)
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H A D | hfx_derivatives.F | 208 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 559 radii_pgf => actual_x_data%pair_dist_radii_pgf 1271 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 1272 tmp_R_2 => radii_pgf(:, :, lset, kset, lkind, kkind)
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H A D | hfx_energy_potential.F | 239 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 841 radii_pgf => shm_master_x_data%pair_dist_radii_pgf 1515 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 1516 tmp_R_2 => radii_pgf(:, :, lset, kset, lkind, kkind)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hfx_screening_methods.F | 300 coeffs_set, coeffs_kind, coeffs_pgf, radii_pgf, & argument 312 DIMENSION(:, :, :, :, :, :), POINTER :: coeffs_pgf, radii_pgf local 415 … R1 = MAX(0.0_dp, radii_pgf(jpgf, ipgf, jset, iset, jkind, ikind)%x(1)*rb(1)**2 + & 416 radii_pgf(jpgf, ipgf, jset, iset, jkind, ikind)%x(2)) 517 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 603 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 658 radii_pgf, max_set, max_pgf, eps_schwarz, & argument 664 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf local 696 ALLOCATE (radii_pgf(max_pgf, max_pgf, max_set, max_set, nkind, nkind)) 703 radii_pgf(jpgf, ipgf, jset, iset, jkind, ikind)%x(:) = 0.0_dp [all …]
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H A D | mp2_ri_libint.F | 485 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 507 radii_pgf, RI_basis_parameter, RI_basis_info) 509 ALLOCATE (radii_pgf_large(SIZE(radii_pgf, 1), SIZE(radii_pgf, 2))) 511 DO iiB = 1, SIZE(radii_pgf, 1) 512 DO jjB = 1, SIZE(radii_pgf, 2) 1004 radii_pgf, RI_basis_parameter, RI_basis_info) argument 1040 DIMENSION(:, :, :, :, :, :), POINTER :: screen_coeffs_pgf, radii_pgf local 1189 radii_pgf => shm_master_x_data%pair_dist_radii_pgf
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H A D | mp2_direct_method.F | 177 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 201 radii_pgf) 501 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 502 tmp_R_2 => radii_pgf(:, :, lset, kset, lkind, kkind)
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H A D | hfx_derivatives.F | 211 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 565 radii_pgf => actual_x_data%pair_dist_radii_pgf 1279 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 1280 tmp_R_2 => radii_pgf(:, :, lset, kset, lkind, kkind)
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H A D | hfx_energy_potential.F | 239 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf local 841 radii_pgf => shm_master_x_data%pair_dist_radii_pgf 1515 tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) 1516 tmp_R_2 => radii_pgf(:, :, lset, kset, lkind, kkind)
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