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Searched refs:pmax_atom (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_load_balance_methods.F134 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 Dhfx_screening_methods.F133 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 Dmp2_direct_method.F147 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 Dhfx_energy_potential.F196 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 Dhfx_derivatives.F161 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 Dhfx_types.F434 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 Dmp2_ri_libint.F454 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 Dhfx_load_balance_methods.F131 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 Dhfx_screening_methods.F133 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 Dmp2_direct_method.F147 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 Dhfx_energy_potential.F196 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 Dhfx_derivatives.F165 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 Dmp2_ri_libint.F454 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 Dhfx_types.F552 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)