| /dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
| H A D | lr_test_restart.f90 | 14 USE lr_variables, ONLY : n_ipol,LR_polarization,restart,bgz_suffix,eels
52 filename = trim(prefix)//'.d0psi.'//trim(int_to_char(LR_polarization))
82 filename = trim(prefix)//'.d0psi.'//trim(int_to_char(LR_polarization))
114 filename = trim(prefix)//'.restart_lanczos.'//trim(int_to_char(LR_polarization))
117 filename = trim(prefix)//'.restart_lanczos.'//trim(int_to_char(LR_polarization))
133 filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(LR_polarization))
135 filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(LR_polarization))
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| H A D | lr_read_d0psi.f90 | 20 USE lr_variables, ONLY : d0psi, d0psi2, n_ipol, LR_polarization, &
52 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst)
60 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst)
63 & trim( prefix )//'.d0psi.'//trim(int_to_char(LR_polarization))//' not found',1)
79 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst)
98 CALL diropn ( iund0psi, 'd0psi2.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst)
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| H A D | lr_write_restart.f90 | 21 LR_polarization, LR_iteration, n_ipol,F,project,&
55 IF ( n_ipol /= 1 ) pol_index = LR_polarization
68 filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(LR_polarization))
139 filename = trim(prefix) // ".projection." // trim(int_to_char(LR_polarization))
171 …CALL diropn ( iunrestart, 'restart_lanczos.'//trim(int_to_char(LR_polarization)), nwordrestart, ex…
185 …CALL diropn ( iunrestart, 'restart_lanczos-rho_tot.'//trim(int_to_char(LR_polarization)), 2*dfftp%…
189 …CALL diropn ( iunrestart, 'restart_lanczos-rho_tot.'//trim(int_to_char(LR_polarization)), 2*dfftp%…
197 …CALL diropn ( iunrestart, 'restart_lanczos-sum-2.'//trim(int_to_char(LR_polarization)), 2*dfftp%nn…
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| H A D | lr_restart.f90 | 25 lr_verbosity, charge_response, LR_polarization, n_ipol, &
59 IF ( n_ipol /= 1 ) pol_index = LR_polarization
85 filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(LR_polarization))
152 filename = trim(prefix) // ".projection." // trim(int_to_char(LR_polarization))
190 …CALL diropn ( iunrestart, 'restart_lanczos.'//trim(int_to_char(LR_polarization)), nwordrestart, ex…
203 …CALL diropn ( iunrestart, 'restart_lanczos-rho_tot.'//trim(int_to_char(LR_polarization)), 2*dfftp%…
207 …CALL diropn ( iunrestart, 'restart_lanczos-rho_tot.'//trim(int_to_char(LR_polarization)), 2*dfftp%…
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| H A D | lr_charg_resp.f90 | 55 USE lr_variables, ONLY : F, R, nbnd_total, LR_polarization, n_ipol
96 &direction",1x,i8)') LR_polarization
189 USE lr_variables, ONLY : LR_polarization, itermax
213 filename = trim(w_T_prefix) // trim(int_to_char(LR_polarization))
288 LR_polarization,charge_response, n_ipol, &
461 IF ( n_ipol /= 1 ) info=LR_polarization
601 chi(LR_polarization,ip)=dot_product(w_T_zeta_store(ip,:),w_T(:))
602 chi(LR_polarization,ip)=chi(LR_polarization,ip)*cmplx(w_T_norm0_store,0.0d0,dp)
604 … WRITE(stdout,'(5X,"Chi_",I1,"_",I1,"=",2(E15.5,1x))') LR_polarization,ip,chi(LR_polarization,ip)
668 ipol=LR_polarization
[all …]
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| H A D | lr_main.f90 | 29 & d0psi, LR_iteration, LR_polarization, &
152 LR_polarization = ip
153 pol_index = LR_polarization
179 WRITE(stdout,'(/5x,"Restarting Lanczos loop",1x,i8)') LR_polarization
200 WRITE(stdout,'(/5x,"Starting Lanczos loop",1x,i8)') LR_polarization
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| H A D | lr_eels_main.f90 | 24 & d0psi, d0psi2, LR_iteration, LR_polarization, &
217 LR_polarization = ip
218 pol_index = LR_polarization
233 WRITE(stdout,'(/5x,"Restarting Lanczos loop",1x,i8)') LR_polarization
252 IF (.NOT. eels) WRITE(stdout,'(/5x,"Starting Lanczos loop",1x,i8)') LR_polarization
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| H A D | stop_lr.f90 | 16 USE lr_variables, ONLY : n_ipol, LR_polarization, beta_store, &
53 … IF (n_ipol==1) filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(LR_polarization))
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| H A D | lr_solve_e.f90 | 28 USE lr_variables, ONLY : nwordd0psi, iund0psi,LR_polarization, test_case_no, &
115 CALL lr_dvpsi_e(ik,LR_polarization,d0psi(:,:,ik,1))
156 & trim(int_to_char(LR_polarization)), nwordd0psi, exst)
171 & trim(int_to_char(LR_polarization)), nwordd0psi, exst)
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| H A D | lr_readin.f90 | 242 LR_polarization = 1
251 LR_polarization = 1
255 LR_polarization = ipol
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| H A D | lr_lanczos.f90 | 50 charge_response, size_evc, LR_polarization, LR_iteration
94 IF ( n_ipol /= 1 ) pol_index = LR_polarization
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| H A D | lr_variables.f90 | 135 INTEGER :: LR_iteration, LR_polarization ! polarization directions 1:x 2:y 3:z variable
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| H A D | bcast_lr_input.f90 | 43 CALL mp_bcast (LR_polarization, ionode_id, world_comm )
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| H A D | lr_calc_dens.f90 | 37 & LR_polarization, project,&
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