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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewalds_multipole.F1351 quadrupoles = 0.0_dp
1383 quadrupoles = 0.0_dp
1416 quadrupoles = 0.0_dp
1449 quadrupoles = 0.0_dp
1464 random_stream=random_stream, quadrupoles=quadrupoles)
1483 quadrupoles = 0.0_dp
1498 random_stream=random_stream, quadrupoles=quadrupoles)
1516 quadrupoles = 0.0_dp
1529 random_stream=random_stream, quadrupoles=quadrupoles)
1531 random_stream=random_stream, quadrupoles=quadrupoles)
[all …]
H A Dfist_pol_scf.F238 multipoles%quadrupoles(1, 1, ii) = cpol*efield2(1, ii)
239 multipoles%quadrupoles(2, 1, ii) = cpol*efield2(2, ii)
240 multipoles%quadrupoles(3, 1, ii) = cpol*efield2(3, ii)
241 multipoles%quadrupoles(1, 2, ii) = cpol*efield2(4, ii)
242 multipoles%quadrupoles(2, 2, ii) = cpol*efield2(5, ii)
243 multipoles%quadrupoles(3, 2, ii) = cpol*efield2(6, ii)
244 multipoles%quadrupoles(1, 3, ii) = cpol*efield2(7, ii)
245 multipoles%quadrupoles(2, 3, ii) = cpol*efield2(8, ii)
246 multipoles%quadrupoles(3, 3, ii) = cpol*efield2(9, ii)
259 … multipoles%quadrupoles(i, j, ii)*multipoles%quadrupoles(i, j, ii)
[all …]
H A Dinput_restart_force_eval.F430 IF (ASSOCIATED(multipoles%quadrupoles)) THEN
432 CALL update_quadrupoles_section(multipoles%quadrupoles, work_section)
720 SUBROUTINE update_quadrupoles_section(quadrupoles, quadrupoles_section) argument
722 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: quadrupoles local
746 nloop = SIZE(quadrupoles, 2)
763 work(ind) = quadrupoles(j, i, irk)
H A Dse_fock_matrix_integrals.F1068 … do_stress, charges, dipoles, quadrupoles, force_ab, efield0, efield1, efield2, & argument
1076 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: quadrupoles local
1115 …do_task(3) = (ANY(quadrupoles(:, :, atom_a) /= 0.0_dp)) .OR. (ANY(quadrupoles(:, :, atom_b) /= 0.0…
H A Dfist_force.F393 … quadrupoles=multipoles%quadrupoles, forces_local=fg_coulomb, &
H A Dse_fock_matrix_coulomb.F696 …charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
707 …charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
1015 … dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
H A Dewalds_multipole_sr.fypp354 qp_j = quadrupoles(:,:,atom_a)
355 qp_i = quadrupoles(:,:,atom_b)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewalds_multipole.F1354 quadrupoles = 0.0_dp
1386 quadrupoles = 0.0_dp
1419 quadrupoles = 0.0_dp
1452 quadrupoles = 0.0_dp
1467 random_stream=random_stream, quadrupoles=quadrupoles)
1486 quadrupoles = 0.0_dp
1501 random_stream=random_stream, quadrupoles=quadrupoles)
1519 quadrupoles = 0.0_dp
1532 random_stream=random_stream, quadrupoles=quadrupoles)
1534 random_stream=random_stream, quadrupoles=quadrupoles)
[all …]
H A Dfist_pol_scf.F238 multipoles%quadrupoles(1, 1, ii) = cpol*efield2(1, ii)
239 multipoles%quadrupoles(2, 1, ii) = cpol*efield2(2, ii)
240 multipoles%quadrupoles(3, 1, ii) = cpol*efield2(3, ii)
241 multipoles%quadrupoles(1, 2, ii) = cpol*efield2(4, ii)
242 multipoles%quadrupoles(2, 2, ii) = cpol*efield2(5, ii)
243 multipoles%quadrupoles(3, 2, ii) = cpol*efield2(6, ii)
244 multipoles%quadrupoles(1, 3, ii) = cpol*efield2(7, ii)
245 multipoles%quadrupoles(2, 3, ii) = cpol*efield2(8, ii)
246 multipoles%quadrupoles(3, 3, ii) = cpol*efield2(9, ii)
259 … multipoles%quadrupoles(i, j, ii)*multipoles%quadrupoles(i, j, ii)
[all …]
H A Dinput_restart_force_eval.F432 IF (ASSOCIATED(multipoles%quadrupoles)) THEN
434 CALL update_quadrupoles_section(multipoles%quadrupoles, work_section)
722 SUBROUTINE update_quadrupoles_section(quadrupoles, quadrupoles_section) argument
724 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: quadrupoles local
748 nloop = SIZE(quadrupoles, 2)
765 work(ind) = quadrupoles(j, i, irk)
H A Dse_fock_matrix_integrals.F1068 … do_stress, charges, dipoles, quadrupoles, force_ab, efield0, efield1, efield2, & argument
1076 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: quadrupoles local
1115 …do_task(3) = (ANY(quadrupoles(:, :, atom_a) /= 0.0_dp)) .OR. (ANY(quadrupoles(:, :, atom_b) /= 0.0…
H A Dfist_force.F393 … quadrupoles=multipoles%quadrupoles, forces_local=fg_coulomb, &
H A Dse_fock_matrix_coulomb.F696 …charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
707 …charges=se_nddo_mpole%charge, dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
1015 … dipoles=se_nddo_mpole%dipole, quadrupoles=se_nddo_mpole%quadrupole, &
H A Dewalds_multipole_sr.fypp354 qp_j = quadrupoles(:,:,atom_a)
355 qp_i = quadrupoles(:,:,atom_b)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dmultipole_types.F49 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: quadrupoles component
91 NULLIFY (multipoles%quadrupoles)
134 ALLOCATE (multipoles%quadrupoles(3, 3, nparticles))
146 multipoles%quadrupoles(i, j, iparticle) = work(ind2)
151 multipoles%quadrupoles = 0.0_dp
182 IF (ASSOCIATED(multipoles%quadrupoles)) THEN
183 DEALLOCATE (multipoles%quadrupoles)
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dmultipole_types.F49 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: quadrupoles component
91 NULLIFY (multipoles%quadrupoles)
134 ALLOCATE (multipoles%quadrupoles(3, 3, nparticles))
146 multipoles%quadrupoles(i, j, iparticle) = work(ind2)
151 multipoles%quadrupoles = 0.0_dp
182 IF (ASSOCIATED(multipoles%quadrupoles)) THEN
183 DEALLOCATE (multipoles%quadrupoles)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/qfitlib/
H A Dqfitlib_interface.F90262 real*8, dimension(:), allocatable :: quadrupoles local
270 allocate( quadrupoles(6*nucdep) )
271 call qfit_get_results( charges, dipoles, quadrupoles, rmsd_value )
294 write(lupri,'(a,a6,6f12.6)') '@ ',namdep(m), (quadrupoles((m-1)*6+k),k=1,6)
300 deallocate( quadrupoles )
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/qfitlib/src/
H A Dqfit.F90185 real(dp), dimension(:), intent(out), optional :: quadrupoles local
196 if (qfit_multipole_rank >= 2 .and. present(quadrupoles)) then
197 quadrupoles = fitted_quadrupoles(1:6*nnuclei)
/dports/science/tinker/tinker/other/
H A Drotpole.qi287 c rotate the quadrupoles to the global coordinate frame
380 c quadrupoles from the local coordinate system to the global frame at a
432 c quadrupoles from the local coordinate system to the global frame at a
458 c quadrupoles
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/releases/
H A D200701-APBS-0.5.0.rst18 * Modified the "sdh" boundary condition (bcfl) option to include dipoles and quadrupoles. Well-con…
/dports/science/tinker/tinker/openmm/
H A Dommstuf.cpp3144 OpenMM_DoubleArray* quadrupoles; in setupAmoebaMultipoleForce() local
3163 quadrupoles = OpenMM_DoubleArray_create(9); in setupAmoebaMultipoleForce()
3200 OpenMM_DoubleArray_set (quadrupoles, jj, in setupAmoebaMultipoleForce()
3207 *polePtr, dipoles, quadrupoles, axisType, in setupAmoebaMultipoleForce()
3347 OpenMM_DoubleArray_destroy (quadrupoles); in setupAmoebaMultipoleForce()
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm1_short/result/
H A Dqmmm1_short_CH2O_STO-3G.out331 MM quadrupoles (xx,xy,xz,yy,yz,zz)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm5/result/
H A Dqmmm5_ch2o_cc-pvdz.out319 MM quadrupoles (xx,xy,xz,yy,yz,zz)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm1/result/
H A Dqmmm1_ch2o_cc-pvdz.out443 MM quadrupoles (xx,xy,xz,yy,yz,zz)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm4/result/
H A Dqmmm4_ch2o_cc-pvdz.out431 MM quadrupoles (xx,xy,xz,yy,yz,zz)

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