/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hfx_load_balance_methods.F | 134 pmax_atom, i_thread, n_threads, cell, & argument 152 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom local 239 kind_of, basis_parameter, pmax_set, pmax_atom, & 931 REAL(dp), DIMENSION(:, :), INTENT(IN), POINTER :: pmax_atom local 1242 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom local 1991 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom local 2065 actual_pmax_atom = MAX(pmax_atom(katom, iatom), & 2066 pmax_atom(latom, jatom), & 2067 pmax_atom(latom, iatom), & 2068 pmax_atom(katom, jatom)) [all …]
|
H A D | hfx_screening_methods.F | 133 pmax_atom, full_density_alpha, full_density_beta, natom, & argument 141 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom, full_density_alpha, & local 163 pmax_atom = log_zero 255 pmax_atom(jatom, katom) = pmax_tmp 256 pmax_atom(katom, jatom) = pmax_tmp
|
H A D | mp2_direct_method.F | 147 pmax_atom, pmax_entry, ra(3), rab2, rb(3), rc(3), rcd2, rd(3), screen_kind_ij, & local 435 pmax_atom = 0.0_dp 443 IF (max_val1 + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 445 IF (screen_kind_ij + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 480 IF (max_val2 + pmax_atom < log10_eps_schwarz) CYCLE
|
H A D | hfx_energy_potential.F | 196 max_contraction_val, max_val1, max_val2, max_val2_set, pmax_atom, pmax_blocks, & local 749 shm_pmax_atom => shm_master_x_data%pmax_atom 777 shm_pmax_atom => shm_master_x_data%pmax_atom 1228 pmax_atom = MAX(shm_pmax_atom(katom, iatom), & 1233 pmax_atom = 0.0_dp 1241 IF (screen_kind_ij + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 1427 IF (max_val1 + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 1440 IF (max_val2 + pmax_atom < log10_eps_schwarz) CYCLE
|
H A D | hfx_derivatives.F | 161 my_adiabatic_rescale_factor, pmax_atom, pmax_blocks, pmax_entry, pmax_tmp, ra(3), rab2, & local 527 shm_pmax_atom => actual_x_data%pmax_atom 1004 pmax_atom = MAX(shm_pmax_atom(katom, iatom) + & 1009 pmax_atom = 0.0_dp 1015 screen_coeffs_kind(lkind, kkind)%x(2)) + pmax_atom < log10_eps_schwarz) CYCLE 1199 … screen_coeffs_kind(lkind, kkind)%x(2)) + pmax_atom < log10_eps_schwarz) CYCLE 1212 IF (max_val2 + pmax_atom < log10_eps_schwarz) CYCLE
|
H A D | hfx_types.F | 434 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom, pmax_atom_forces component 742 ALLOCATE (actual_x_data%pmax_atom(natom, natom)) 1160 DEALLOCATE (actual_x_data%pmax_atom)
|
H A D | mp2_ri_libint.F | 454 log10_eps_schwarz, log10_pmax, max_contraction_val, pmax_atom, pmax_entry, ra(3), rb(3), & local 804 pmax_atom = 0.0_dp
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hfx_load_balance_methods.F | 131 pmax_atom, i_thread, n_threads, cell, & argument 149 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom local 236 kind_of, basis_parameter, pmax_set, pmax_atom, & 928 REAL(dp), DIMENSION(:, :), INTENT(IN), POINTER :: pmax_atom local 1239 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom local 1981 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom local 2055 actual_pmax_atom = MAX(pmax_atom(katom, iatom), & 2056 pmax_atom(latom, jatom), & 2057 pmax_atom(latom, iatom), & 2058 pmax_atom(katom, jatom)) [all …]
|
H A D | hfx_screening_methods.F | 133 pmax_atom, full_density_alpha, full_density_beta, natom, & argument 141 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom, full_density_alpha, & local 163 pmax_atom = log_zero 255 pmax_atom(jatom, katom) = pmax_tmp 256 pmax_atom(katom, jatom) = pmax_tmp
|
H A D | mp2_direct_method.F | 147 pmax_atom, pmax_entry, ra(3), rab2, rb(3), rc(3), rcd2, rd(3), screen_kind_ij, & local 435 pmax_atom = 0.0_dp 443 IF (max_val1 + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 445 IF (screen_kind_ij + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 480 IF (max_val2 + pmax_atom < log10_eps_schwarz) CYCLE
|
H A D | hfx_energy_potential.F | 196 max_contraction_val, max_val1, max_val2, max_val2_set, pmax_atom, pmax_blocks, & local 749 shm_pmax_atom => shm_master_x_data%pmax_atom 777 shm_pmax_atom => shm_master_x_data%pmax_atom 1228 pmax_atom = MAX(shm_pmax_atom(katom, iatom), & 1233 pmax_atom = 0.0_dp 1241 IF (screen_kind_ij + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 1427 IF (max_val1 + screen_kind_kl + pmax_atom < log10_eps_schwarz) CYCLE 1440 IF (max_val2 + pmax_atom < log10_eps_schwarz) CYCLE
|
H A D | hfx_derivatives.F | 165 my_adiabatic_rescale_factor, pmax_atom, pmax_blocks, pmax_entry, pmax_tmp, ra(3), rab2, & local 533 shm_pmax_atom => actual_x_data%pmax_atom 1010 pmax_atom = MAX(shm_pmax_atom(katom, iatom) + & 1015 pmax_atom = 0.0_dp 1021 screen_coeffs_kind(lkind, kkind)%x(2)) + pmax_atom < log10_eps_schwarz) CYCLE 1207 … screen_coeffs_kind(lkind, kkind)%x(2)) + pmax_atom < log10_eps_schwarz) CYCLE 1220 IF (max_val2 + pmax_atom < log10_eps_schwarz) CYCLE
|
H A D | mp2_ri_libint.F | 454 log10_eps_schwarz, log10_pmax, max_contraction_val, pmax_atom, pmax_entry, ra(3), rb(3), & local 804 pmax_atom = 0.0_dp
|
H A D | hfx_types.F | 552 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom, pmax_atom_forces component 876 ALLOCATE (actual_x_data%pmax_atom(natom, natom)) 1827 DEALLOCATE (actual_x_data%pmax_atom)
|