/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | sd0psi.f90 | 20 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))
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H A D | lr_dvpsi_e.f90 | 55 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)
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H A D | lr_solve_e.f90 | 70 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 …]
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H A D | lr_read_d0psi.f90 | 20 USE lr_variables, ONLY : d0psi, d0psi2, n_ipol, LR_polarization, & 88 CALL davcio(d0psi(1,1,1,ip),nwordd0psi,iund0psi,1,-1)
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H A D | lr_lanczos.f90 | 48 … 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, &
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H A D | lr_dealloc.f90 | 47 IF (allocated(d0psi)) DEALLOCATE(d0psi)
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H A D | linear_solvers.f90 | 98 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)
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H A D | lr_main.f90 | 29 & d0psi, LR_iteration, LR_polarization, & 185 evc1(:,:,:,1) = d0psi(:,:,:,pol_index)
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H A D | lr_alloc_init.f90 | 112 ALLOCATE(d0psi(npwx*npol,nbnd,nksq,n_ipol)) 118 d0psi(:,:,:,:) = (0.0d0,0.0d0)
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H A D | lr_variables.f90 | 85 d0psi(:,:,:,:), & ! for saving the original starting vectors variable
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H A D | lr_eels_main.f90 | 24 & d0psi, d0psi2, LR_iteration, LR_polarization, & 239 evc1(:,:,:,1) = d0psi(:,:,:,pol_index)
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H A D | lr_dav_main.f90 | 21 evc1,n_ipol, d0psi, &
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H A D | lr_dav_routines.f90 | 432 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))
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H A D | lr_charg_resp.f90 | 789 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_…
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | cgsolve_all_gamma.f90 | 86 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, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | cgsolve_all.f90 | 81 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)
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H A D | ccgsolve_all.f90 | 81 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)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | gmressolve_all.f90 | 84 d0psi (ndmx, nbnd) ! input: the known term local 163 call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, r(1,ibnd), 1)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example10/reference/ |
H A D | CH4.tddfpt.out | 61 Dipole is shifted to the center of cell for the calculation of d0psi.
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example05/reference/ |
H A D | CH4.tddfpt.out | 64 Dipole is shifted to the center of cell for the calculation of d0psi.
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example04/reference/ |
H A D | CH4.tddfpt.out | 66 Dipole is shifted to the center of cell for the calculation of d0psi.
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