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Searched refs:radii_pgf (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_screening_methods.F300 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 …]
H A Dmp2_ri_libint.F485 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
H A Dmp2_direct_method.F177 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)
H A Dhfx_derivatives.F208 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)
H A Dhfx_energy_potential.F239 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_screening_methods.F300 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 …]
H A Dmp2_ri_libint.F485 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
H A Dmp2_direct_method.F177 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)
H A Dhfx_derivatives.F211 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)
H A Dhfx_energy_potential.F239 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)