/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | rotate_wannier.f90 | 41 COMPLEX(kind=DP), ALLOCATABLE :: evc0(:,:)!reads wavefunctions here local 51 allocate( evc0(npwx,nbnd)) 57 CALL davcio(evc0,2*nwordwfc,iun_wannier,1,-1) 66 evc1(ig,i)=evc1(ig,i)+rot_u(j,i)*evc0(ig,j) 92 DEALLOCATE(evc0) 135 allocate( evc0(npw,nbnd)) 146 evc0(:,:)=dble(evc(:,:)) 149 evc0(:,:)=dimag(evc(:,:)) 152 evc0(:,:)=dble(evc(:,:)) 155 evc0(:,:)=dimag(evc(:,:)) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/ |
H A D | rotate_wannier.f90 | 34 REAL(kind=DP), ALLOCATABLE :: evc0(:,:),evc_re(:,:),evc_im(:,:)!reads wavefunctions here local 41 allocate( evc0(npw,a_in%numb_v)) 51 evc0(1:a_in%npw,1:a_in%numb_v)=dble(a_in%a(1:a_in%npw,1:a_in%numb_v)) 52 call dgemm('N','N',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_re,npw) 54 evc0(1:a_in%npw,1:a_in%numb_v)=dimag(a_in%a(1:a_in%npw,1:a_in%numb_v)) 55 call dgemm('N','N',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_im,npw) 57 evc0(1:a_in%npw,1:a_in%numb_v)=dble(a_in%a(1:a_in%npw,1:a_in%numb_v)) 58 call dgemm('N','T',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_re,npw) 60 evc0(1:a_in%npw,1:a_in%numb_v)=dimag(a_in%a(1:a_in%npw,1:a_in%numb_v)) 61 call dgemm('N','T',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_im,npw) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_read_wf.f90 | 71 IF (.NOT.eels) evc(:,:) = evc0(:,:,1) 97 CALL lr_exx_revc0_init(evc0,ik) 164 CALL davcio(evc0(:,:,ik),2*nwordwfc,iunwfc,ik,-1) 189 CALL invfft_orbital_gamma(evc0(:,:,1),ibnd,nbnd) 200 CALL calbec(ngk(1),vkb,evc0(:,:,1),becp_1) 202 CALL s_psi(npwx, ngk(1), nbnd, evc0(:,:,1), sevc0(:,:,1)) 213 CALL calbec(ngk(ik),vkb,evc0(:,:,ik),becp1_c(:,:,ik)) 223 sevc0 = evc0 246 CALL invfft_orbital_gamma ( evc0(:,:,1), ibnd, nbnd) 499 evc0 = (0.0d0,0.0d0) [all …]
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H A D | lr_dav_debug.f90 | 67 use lr_variables, only : evc0, sevc0 128 use lr_variables, only : evc0 141 occupy(:,j)=evc0(:,i,1) 156 use lr_variables, only : evc0 184 use lr_variables, only : evc0, revc0 211 wfck(:,1)=evc0(:,i,1) 220 wfck(:,1)=evc0(:,i+1,1) 239 use lr_variables, only : evc0,sevc0
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H A D | lr_solve_e.f90 | 29 & n_ipol, evc0, d0psi, d0psi2, evc1, lr_verbosity, & 102 evc(:,:) = evc0(:,:,ik) 201 USE lr_variables, ONLY : evc0,sevc0,d0psi,lshift_d0psi 277 CALL invfft_orbital_gamma(evc0(:,:,1), ibnd, nbnd) 312 CALL invfft_orbital_k(evc0(:,:,ik), ibnd, nbnd, ik) 345 CALL orthogonalize(d0psi(:,:,ik,ip), evc0(:,:,ik), &
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H A D | lr_dav_routines.f90 | 182 use lr_variables, only : evc0, sevc0 ,revc0, evc0_virt,& 432 evc0, sevc0, d0psi 522 use lr_variables, only : evc0, sevc0, d0psi 652 use lr_variables, only : evc0, sevc0 742 use lr_variables, only : evc0, sevc0 1349 use lr_variables, only : evc0, sevc0 ,revc0, evc0_virt 1382 wfck(:,1) = evc0(:,v1,1) 1395 wfck(:,1) = evc0(:,v2,1) 1449 use lr_variables, only : nbnd_total,evc0,sevc0_virt,R 1477 use lr_variables, only : evc0, sevc0 [all …]
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H A D | lr_lanczos.f90 | 48 … evc0, sevc0, d0psi, d0psi2, eels, test_case_no, lr_verbosity, & 270 CALL lr_ortho(evc1(:,:,ik,1), evc0(:,:,ik), ik, ik, sevc0(:,:,ik),.true.) 272 CALL lr_ortho(evc1(:,:,ik,2), evc0(:,:,ik), ik, ik, sevc0(:,:,ik),.true.)
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H A D | lr_dealloc.f90 | 40 IF (allocated(evc0)) DEALLOCATE(evc0)
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H A D | lr_alloc_init.f90 | 81 ALLOCATE(evc0(npwx*npol,nbnd,nksq)) 114 evc0(:,:,:) = (0.0d0,0.0d0)
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H A D | lr_variables.f90 | 75 evc0(:,:,:), & ! the ground state wavefunctions (plane wave, band, k point) variable
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H A D | lr_apply_liouvillian.f90 | 41 USE lr_variables, ONLY : evc0, sevc0, revc0, rho_1, rho_1c, & 284 CALL orthogonalize(sevc1_new(:,:,ik), evc0(:,:,ik), ik, ik, &
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H A D | lr_calc_dens.f90 | 34 USE lr_variables, ONLY : evc0,revc0,rho_1,lr_verbosity,&
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H A D | lr_exx_kernel.f90 | 29 USE lr_variables, ONLY : evc0, revc0
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | exx.f90 | 59 COMPLEX(DP), ALLOCATABLE :: evc0(:,:,:) variable 300 IF ( ALLOCATED(evc0) ) DEALLOCATE( evc0 ) 495 IF (.NOT. ALLOCATED(evc0)) then 496 ALLOCATE( evc0(npwx*npol,nbndproj,nks) ) 497 evc0 = (0.0d0,0.0d0) 3088 CALL vexxace_gamma( nnpw, nbndproj, evc0(1,1,current_spin), exxe ) 3089 evc0(:,:,current_spin) = phi(:,:) 3285 CALL vexxace_k( nnpw, nbnd, evc0(1,1,current_k), exxe ) 3286 evc0(:,:,current_k) = phi(:,:)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | io_epw.f90 | 1577 SUBROUTINE readwfc(ipool, recn, evc0) argument 1601 COMPLEX(KIND = DP), INTENT(out) :: evc0(npwx * npol, nbnd) local 1630 READ(iuwfc, REC = recn) evc0
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