Home
last modified time | relevance | path

Searched refs:efield1 (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dfist_pol_scf.F185 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 Dewalds_multipole.F234 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 Dsemi_empirical_mpole_types.F54 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 Dse_fock_matrix_coulomb.F698 …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 Dewalds_multipole_sr.fypp1128 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 Dsemi_empirical_mpole_methods.F292 ALLOCATE (nddo_mpole%efield1(3, natom))
H A Dse_fock_matrix_integrals.F1068 … 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 Dfist_pol_scf.F185 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 Dewalds_multipole.F231 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 Dsemi_empirical_mpole_types.F54 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 Dse_fock_matrix_coulomb.F698 …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 Dewalds_multipole_sr.fypp1128 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 Dsemi_empirical_mpole_methods.F292 ALLOCATE (nddo_mpole%efield1(3, natom))
H A Dse_fock_matrix_integrals.F1068 … 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)