/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/tools/ |
H A D | tddfpt_calculate_spectrum.f90 | 175 n_ipol = 1 179 n_ipol=1 181 n_ipol=3 194 n_ipol = 3 236 ALLOCATE(zeta_store(n_ipol,n_ipol,itermax)) 324 DO ip=1,n_ipol 461 DO ip=1,n_ipol 524 DO ip=1,n_ipol 1122 DO ip=1,n_ipol 1182 DO ip=1,n_ipol [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_solve_e.f90 | 110 IF ( n_ipol==3 ) THEN 153 DO ip = 1, n_ipol 222 ALLOCATE(r(dfftp%nnr,n_ipol)) 256 DO ip = 1, n_ipol 281 DO ip = 1, n_ipol 316 DO ip = 1, n_ipol 342 DO ip = 1, n_ipol 373 integer,intent(in) :: n_ipol local 395 do ip = 1, n_ipol 403 do ip = 1, n_ipol [all …]
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H A D | lr_test_restart.f90 | 14 USE lr_variables, ONLY : n_ipol,LR_polarization,restart,bgz_suffix,eels 50 IF ( n_ipol == 1 ) THEN 61 DO i = 1, n_ipol 80 IF ( n_ipol == 1 ) THEN 91 DO i = 1, n_ipol 113 IF ( n_ipol == 1 ) THEN 132 IF ( n_ipol == 1 ) THEN
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H A D | stop_lr.f90 | 16 USE lr_variables, ONLY : n_ipol, LR_polarization, beta_store, & 47 DO ip = 1,n_ipol 52 IF (n_ipol==3) filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(ip)) 53 … IF (n_ipol==1) filename = trim(prefix) // trim(bgz_suffix) // trim(int_to_char(LR_polarization)) 109 DO j = 1, n_ipol 120 DO j=1,n_ipol
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H A D | lr_alloc_init.f90 | 91 ALLOCATE(F(nbnd,(nbnd_total-nbnd),n_ipol)) 92 ALLOCATE(R(nbnd,(nbnd_total-nbnd),n_ipol)) 112 ALLOCATE(d0psi(npwx*npol,nbnd,nksq,n_ipol)) 139 ALLOCATE(d0psi2(npwx*npol,nbnd,nksq,n_ipol)) 215 ALLOCATE(alpha_store(n_ipol,itermax)) 216 ALLOCATE(beta_store(n_ipol,itermax)) 217 ALLOCATE(gamma_store(n_ipol,itermax)) 218 ALLOCATE(zeta_store(n_ipol,n_ipol,itermax))
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H A D | lr_lanczos.f90 | 46 USE lr_variables, ONLY : n_ipol, ltammd, pseudo_hermitian, itermax, & 75 COMPLEX(kind=dp) :: zeta(n_ipol) 94 IF ( n_ipol /= 1 ) pol_index = LR_polarization 169 &evc1_old(:,:,:,1), n_ipol, d0psi2, alpha, beta, & 174 &evc1_old(:,:,:,1), n_ipol, d0psi(:,:,:,:), alpha, beta, & 181 &evc1_old(:,:,:,1), n_ipol, d0psi2, alpha, beta, & 186 &evc1_old(:,:,:,1), n_ipol, d0psi, alpha, beta, & 234 DO ip = 1, n_ipol 251 DO ip = 1, n_ipol
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H A D | lr_read_d0psi.f90 | 20 USE lr_variables, ONLY : d0psi, d0psi2, n_ipol, LR_polarization, & 48 DO ip=1,n_ipol 50 IF (n_ipol==1) THEN 69 IF (n_ipol==3 .and. .not.eels) THEN
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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 118 DO j=1,n_ipol 129 DO j=1,n_ipol
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H A D | lr_main.f90 | 28 & evc1, evc1_old,norm0, charge_response, n_ipol, & 149 DO ip = 1, n_ipol 151 IF (n_ipol/=1) THEN 263 IF (project .AND. n_ipol == 3) THEN
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H A D | lr_readin.f90 | 75 & charge_response, no_hxc, n_ipol, project, & local 109 n_ipol = 1 232 IF (n_ipol /= 1) THEN 235 n_ipol = 1 250 n_ipol = 3
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H A D | lr_dav_main.f90 | 21 evc1,n_ipol, d0psi, & 65 n_ipol = 3 ! Davidson automaticly calculates all three polarizations
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H A D | sd0psi.f90 | 20 USE lr_variables, ONLY : n_ipol, d0psi, lr_verbosity, eels 63 DO ip=1,n_ipol
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H A D | lr_charg_resp.f90 | 55 USE lr_variables, ONLY : F, R, nbnd_total, LR_polarization, n_ipol 79 DO ic = 1, n_ipol 134 USE lr_variables, ONLY : R, nbnd_total, n_ipol, project 159 DO ip=1, n_ipol 288 LR_polarization,charge_response, n_ipol, & 461 IF ( n_ipol /= 1 ) info=LR_polarization 646 project,evc0_virt,F,nbnd_total,n_ipol, becp1_virt 667 IF (n_ipol>1) THEN 789 project,evc0_virt,R,nbnd_total,n_ipol, becp1_virt,d0psi 801 DO ipol=1,n_ipol
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H A D | lr_eels_main.f90 | 23 & evc1, evc1_old, norm0, n_ipol, & 214 DO ip = 1, n_ipol 216 IF (n_ipol/=1) THEN
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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
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H A D | lr_variables.f90 | 26 INTEGER :: nwordd0psi, nwordrestart, n_ipol variable
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H A D | bcast_lr_input.f90 | 51 CALL mp_bcast (n_ipol, ionode_id, world_comm )
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H A D | lr_sternheimer.f90 | 72 lrdrho, iudrho, n_ipol, lr_verbosity, & 320 DO ipol = 1, n_ipol
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H A D | lr_calc_dens.f90 | 39 & n_ipol, becp1_virt, rho_1c,&
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | lanczos_pseudohermitian.f90 | 23 INTEGER, INTENT(IN) :: n_ipol local 27 COMPLEX(kind=dp), INTENT(IN) :: u(npwx_npol,nbnd_occ,nksq,n_ipol) 41 COMPLEX(kind=dp), INTENT(OUT) :: zeta(n_ipol) 84 DO ip = 1, n_ipol 95 DO ip = 1, n_ipol
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H A D | lanczos_nonhermitian.f90 | 22 INTEGER, INTENT(IN) :: n_ipol local 26 COMPLEX(kind=dp), INTENT(IN) :: u(npwx_npol,nbnd_occ,nksq,n_ipol) 40 COMPLEX(kind=dp), INTENT(OUT) :: zeta(n_ipol) 86 DO ip = 1, n_ipol 97 DO ip = 1, n_ipol
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example07/reference/ |
H A D | CH4.tddfpt.in | 10 n_ipol = 3
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example07/ |
H A D | run_example | 155 n_ipol = 3
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/Doc/ |
H A D | INPUT_Lanczos.def | 121 var n_ipol -type INTEGER {
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