/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | fist_pol_scf.F | 185 ALLOCATE (efield1(3, natoms)) 198 efield1=efield1, efield2=efield2) 301 DEALLOCATE (efield1) 400 ALLOCATE (efield1(3, natoms)) 417 efield1=efield1_ext) 426 efield1=efield1) 462 efield1=efield1) 503 efield1=conjugate_applied) 583 pv_local=pv_g, pv_glob=pv_nonbond, efield1=efield1) 625 DEALLOCATE (efield1) [all …]
|
H A D | ewalds_multipole.F | 234 IF (PRESENT(efield1)) THEN 874 efield1(1, iparticle) = efield1(1, iparticle)-tmp*pw_grid%g(1, gpt) 875 efield1(2, iparticle) = efield1(2, iparticle)-tmp*pw_grid%g(2, gpt) 876 efield1(3, iparticle) = efield1(3, iparticle)-tmp*pw_grid%g(3, gpt) 952 efield1 = 2.0_dp*efield1*pref 1178 efield1(1, iparticle) = efield1(1, iparticle)+fac3*dipoles(1, iparticle) 1179 efield1(2, iparticle) = efield1(2, iparticle)+fac3*dipoles(2, iparticle) 1180 efield1(3, iparticle) = efield1(3, iparticle)+fac3*dipoles(3, iparticle) 1958 efield1 = 0.0_dp 2062 efield1 = 0.0_dp [all …]
|
H A D | semi_empirical_mpole_types.F | 54 REAL(KIND=dp), DIMENSION(:, :), POINTER :: dipole, efield1, efield2 component 175 NULLIFY (nddo_mpole%efield1) 203 IF (ASSOCIATED(nddo_mpole%efield1)) THEN 204 DEALLOCATE (nddo_mpole%efield1)
|
H A D | se_fock_matrix_coulomb.F | 698 …efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, iw=iw… 708 … efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, & 897 efield0, efield1, efield2, atprop) 935 size1 = SIZE(se_nddo_mpole%efield1, 1) 936 size2 = SIZE(se_nddo_mpole%efield1, 2) 937 ALLOCATE (efield1(size1, size2)) 938 efield1 = 0.0_dp 1016 … force_ab=force_ab0, efield0=efield0, efield1=efield1, efield2=efield2, & 1185 CALL mp_sum(efield1, para_env%group) 1188 se_nddo_mpole%efield1 = se_nddo_mpole%efield1 - efield1 [all …]
|
H A D | ewalds_multipole_sr.fypp | 1128 efield1(1,atom_a) = efield1(1,atom_a) + ef1_j(1) 1129 efield1(2,atom_a) = efield1(2,atom_a) + ef1_j(2) 1130 efield1(3,atom_a) = efield1(3,atom_a) + ef1_j(3) 1132 efield1(1,atom_b) = efield1(1,atom_b) + ef1_i(1) 1133 efield1(2,atom_b) = efield1(2,atom_b) + ef1_i(2) 1134 efield1(3,atom_b) = efield1(3,atom_b) + ef1_i(3)
|
H A D | semi_empirical_mpole_methods.F | 292 ALLOCATE (nddo_mpole%efield1(3, natom))
|
H A D | se_fock_matrix_integrals.F | 1068 … do_stress, charges, dipoles, quadrupoles, force_ab, efield0, efield1, efield2, & argument 1079 REAL(KIND=dp), DIMENSION(:, :), POINTER :: efield1, efield2 local 1126 do_efield1 = do_efield .AND. ASSOCIATED(efield1)
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | fist_pol_scf.F | 185 ALLOCATE (efield1(3, natoms)) 198 efield1=efield1, efield2=efield2) 301 DEALLOCATE (efield1) 400 ALLOCATE (efield1(3, natoms)) 417 efield1=efield1_ext) 426 efield1=efield1) 462 efield1=efield1) 503 efield1=conjugate_applied) 583 pv_local=pv_g, pv_glob=pv_nonbond, efield1=efield1) 625 DEALLOCATE (efield1) [all …]
|
H A D | ewalds_multipole.F | 231 IF (PRESENT(efield1)) THEN 871 efield1(1, iparticle) = efield1(1, iparticle) - tmp*pw_grid%g(1, gpt) 872 efield1(2, iparticle) = efield1(2, iparticle) - tmp*pw_grid%g(2, gpt) 873 efield1(3, iparticle) = efield1(3, iparticle) - tmp*pw_grid%g(3, gpt) 949 efield1 = 2.0_dp*efield1*pref 1175 efield1(1, iparticle) = efield1(1, iparticle) + fac3*dipoles(1, iparticle) 1176 efield1(2, iparticle) = efield1(2, iparticle) + fac3*dipoles(2, iparticle) 1177 efield1(3, iparticle) = efield1(3, iparticle) + fac3*dipoles(3, iparticle) 1954 efield1 = 0.0_dp 2058 efield1 = 0.0_dp [all …]
|
H A D | semi_empirical_mpole_types.F | 54 REAL(KIND=dp), DIMENSION(:, :), POINTER :: dipole, efield1, efield2 component 175 NULLIFY (nddo_mpole%efield1) 203 IF (ASSOCIATED(nddo_mpole%efield1)) THEN 204 DEALLOCATE (nddo_mpole%efield1)
|
H A D | se_fock_matrix_coulomb.F | 698 …efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, iw=iw… 708 … efield0=se_nddo_mpole%efield0, efield1=se_nddo_mpole%efield1, efield2=se_nddo_mpole%efield2, & 897 efield0, efield1, efield2, atprop) 935 size1 = SIZE(se_nddo_mpole%efield1, 1) 936 size2 = SIZE(se_nddo_mpole%efield1, 2) 937 ALLOCATE (efield1(size1, size2)) 938 efield1 = 0.0_dp 1016 … force_ab=force_ab0, efield0=efield0, efield1=efield1, efield2=efield2, & 1185 CALL mp_sum(efield1, para_env%group) 1188 se_nddo_mpole%efield1 = se_nddo_mpole%efield1 - efield1 [all …]
|
H A D | ewalds_multipole_sr.fypp | 1128 efield1(1,atom_a) = efield1(1,atom_a) + ef1_j(1) 1129 efield1(2,atom_a) = efield1(2,atom_a) + ef1_j(2) 1130 efield1(3,atom_a) = efield1(3,atom_a) + ef1_j(3) 1132 efield1(1,atom_b) = efield1(1,atom_b) + ef1_i(1) 1133 efield1(2,atom_b) = efield1(2,atom_b) + ef1_i(2) 1134 efield1(3,atom_b) = efield1(3,atom_b) + ef1_i(3)
|
H A D | semi_empirical_mpole_methods.F | 292 ALLOCATE (nddo_mpole%efield1(3, natom))
|
H A D | se_fock_matrix_integrals.F | 1068 … do_stress, charges, dipoles, quadrupoles, force_ab, efield0, efield1, efield2, & argument 1079 REAL(KIND=dp), DIMENSION(:, :), POINTER :: efield1, efield2 local 1126 do_efield1 = do_efield .AND. ASSOCIATED(efield1)
|