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Searched refs:d0psi (Results 1 – 21 of 21) sorted by relevance

/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dsd0psi.f9020 USE lr_variables, ONLY : n_ipol, d0psi, lr_verbosity, eels
70 CALL invfft_orbital_gamma(d0psi(:,:,1,ip),ibnd,nbnd)
73 CALL fwfft_orbital_gamma(d0psi(:,:,1,ip),ibnd,nbnd)
78 CALL calbec(ngk(1),vkb,d0psi(:,:,1,ip),becp)
79 CALL s_psi(npwx,ngk(1),nbnd,d0psi(:,:,1,ip),d0psi(:,:,1,ip))
88 CALL calbec(ngk(ik),vkb,d0psi(:,:,ik,ip),becp)
89 CALL s_psi(npwx,ngk(ik),nbnd,d0psi(:,:,ik,ip),d0psi(:,:,ik,ip))
129 CALL calbec(npwq, vkb, d0psi(:,:,ik,1), becp, nbnd_occ(ikk))
133 CALL s_psi(npwx, npwq, nbnd_occ(ikk), d0psi(:,:,ik,1), d0psi(:,:,ik,1))
H A Dlr_dvpsi_e.f9055 COMPLEX(kind=dp),ALLOCATABLE :: d0psi(:,:) local
75 ALLOCATE ( d0psi(npwx*npol,nbnd) )
76 d0psi = (0.d0, 0.d0)
87 CALL commutator_Hx_psi (ik, nbnd_occ(ik), becp1, becp2, ipol, d0psi )
93 CALL orthogonalize(d0psi, evc, ik, ik, sevc0(:,:,ik), npw, .true.)
94 d0psi = -d0psi
109 CALL cgsolve_all (ch_psi_all, cg_psi, et (1, ik), d0psi, dvpsi, &
144 DEALLOCATE (d0psi)
H A Dlr_solve_e.f9070 CALL lr_dvpsi_eels(ik, d0psi(:,:,ik,1), d0psi2(:,:,ik,1))
112 CALL lr_dvpsi_e(ik,ip,d0psi(:,:,ik,ip))
115 CALL lr_dvpsi_e(ik,LR_polarization,d0psi(:,:,ik,1))
141 IF (gstart==2 .and. gamma_only) d0psi(1,:,:,:) = &
142 & CMPLX(DBLE(d0psi(1,:,:,:)),0.0d0,dp)
160 CALL davcio(d0psi(1,1,1,ip),nwordd0psi,iund0psi,1,1)
294 d0psi(:,ibnd, 1,ip) = evc_temp(:,ibnd)
295 d0psi(:,ibnd+1,1,ip) = evc_temp(:,ibnd+1)
329 d0psi(:,ibnd,ik,ip) = evc_temp(:,ibnd)
345 CALL orthogonalize(d0psi(:,:,ik,ip), evc0(:,:,ik), &
[all …]
H A Dlr_read_d0psi.f9020 USE lr_variables, ONLY : d0psi, d0psi2, n_ipol, LR_polarization, &
88 CALL davcio(d0psi(1,1,1,ip),nwordd0psi,iund0psi,1,-1)
H A Dlr_lanczos.f9048 … evc0, sevc0, d0psi, d0psi2, eels, test_case_no, lr_verbosity, &
174 &evc1_old(:,:,:,1), n_ipol, d0psi(:,:,:,:), alpha, beta, &
186 &evc1_old(:,:,:,1), n_ipol, d0psi, alpha, beta, &
H A Dlr_dealloc.f9047 IF (allocated(d0psi)) DEALLOCATE(d0psi)
H A Dlinear_solvers.f9098 d0psi (ndmx, nbnd) ! input: the known term local
160 CALL zaxpy (ndmx, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd), 1)
342 d0psi (ndmx, nbnd) ! input: the known term local
409 CALL zaxpy (ndmx, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd), 1)
H A Dlr_main.f9029 & d0psi, LR_iteration, LR_polarization, &
185 evc1(:,:,:,1) = d0psi(:,:,:,pol_index)
H A Dlr_alloc_init.f90112 ALLOCATE(d0psi(npwx*npol,nbnd,nksq,n_ipol))
118 d0psi(:,:,:,:) = (0.0d0,0.0d0)
H A Dlr_variables.f9085 d0psi(:,:,:,:), & ! for saving the original starting vectors variable
H A Dlr_eels_main.f9024 & d0psi, d0psi2, LR_iteration, LR_polarization, &
239 evc1(:,:,:,1) = d0psi(:,:,:,pol_index)
H A Dlr_dav_main.f9021 evc1,n_ipol, d0psi, &
H A Dlr_dav_routines.f90432 evc0, sevc0, d0psi
522 use lr_variables, only : evc0, sevc0, d0psi
1219 use lr_variables, only : d0psi
1228 dav_calc_chi=lr_dot_us(d0psi(:,:,1,ipol), left_res(:,:,1,ieign))
1230 dav_calc_chi=lr_dot_us(d0psi(:,:,1,ipol), right_res(:,:,1,ieign))
H A Dlr_charg_resp.f90789 project,evc0_virt,R,nbnd_total,n_ipol, becp1_virt,d0psi
805 … SSUM=(2.D0*wg(ibnd_occ,1)*ddot(2*ngk(1),evc0_virt(:,ibnd_virt,1),1,d0psi(:,ibnd_occ,1,ipol),1))
806 …IF (gstart==2) SSUM = SSUM - (wg(ibnd_occ,1)*dble(d0psi(1,ibnd_occ,1,ipol))*dble(evc0_virt(1,ibnd_…
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Dcgsolve_all_gamma.f9086 d0psi (ndmx*npol, nbnd) ! input: the known term local
144 call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd), 1)
148 call zaxpy (ndim, (-1.d0,0.d0), d0psi(ndmx+1,ibnd), 1, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dcgsolve_all.f9081 d0psi (ndmx*npol, nbnd) ! input: the known term local
146 call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd_), 1)
150 call zaxpy (ndim, (-1.d0,0.d0), d0psi(ndmx+1,ibnd), 1, g(ndmx+1,ibnd_), 1)
H A Dccgsolve_all.f9081 d0psi (ndmx*npol, nbnd) ! input: the known term local
169 call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd_), 1)
173 call zaxpy (ndim, (-1.d0,0.d0), d0psi(ndmx+1,ibnd), 1, g(ndmx+1,ibnd_), 1)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dgmressolve_all.f9084 d0psi (ndmx, nbnd) ! input: the known term local
163 call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, r(1,ibnd), 1)
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example10/reference/
H A DCH4.tddfpt.out61 Dipole is shifted to the center of cell for the calculation of d0psi.
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example05/reference/
H A DCH4.tddfpt.out64 Dipole is shifted to the center of cell for the calculation of d0psi.
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example04/reference/
H A DCH4.tddfpt.out66 Dipole is shifted to the center of cell for the calculation of d0psi.