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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dh_psi_meta.f9023 USE wavefunctions, ONLY : psic
58 psic(1:nrxxs) = ( 0.D0, 0.D0 )
71 CALL invfft( 'Wave', psic, dffts )
73 psic(1:nrxxs) = kedtau(1:nrxxs,current_spin) * psic(1:nrxxs)
75 CALL fwfft( 'Wave', psic, dffts )
79 ( psic(dffts%nl(1:np)) + CONJG(psic(dffts%nlm(1:np))) )
81 ( psic(dffts%nl(1:np)) - CONJG(psic(dffts%nlm(1:np))) )
97 psic(1:nrxxs) = ( 0.D0, 0.D0 )
103 CALL invfft( 'Wave', psic, dffts )
105 psic(1:nrxxs) = kedtau(1:nrxxs,current_spin) * psic(1:nrxxs)
[all …]
H A Dvloc_psi.f9019 USE wavefunctions, ONLY : psic
102 psic(:) = (0.d0, 0.d0)
136 CALL invfft ('Wave', psic, dffts)
139 psic (j) = psic (j) * v(j)
142 CALL fwfft ('Wave', psic, dffts)
182 fp = (psic (dffts%nl(j)) + psic (dffts%nlm(j)))*0.5d0
183 fm = (psic (dffts%nl(j)) - psic (dffts%nlm(j)))*0.5d0
228 USE wavefunctions, ONLY : psic
342 CALL invfft ('Wave', psic, dffts)
348 psic (j) = psic (j) * v(j)
[all …]
H A Dstres_mgga.f90184 USE wavefunctions, ONLY : psic, evc
208 psic(:) = ( 0.D0, 0.D0 )
216 psic(dffts%nl(1:npw)) = CMPLX(0d0, kplusg(1:npw),kind=DP)* &
220 psic(dffts%nlm(1:npw)) = CMPLX(0d0,-kplusg(1:npw),kind=DP) * &
226 psic(dffts%nl(1:npw)) = CMPLX(0d0, kplusg(1:npw),kind=DP)* &
229 psic(dffts%nlm(1:npw)) = CMPLX(0d0,-kplusg(1:npw),kind=DP) * &
236 CALL invfft ('Wave', psic, dffts)
238 gradpsi(:,ipol) = psic
246 psic(:) = ( 0.D0, 0.D0 )
254 CALL invfft ('Wave', psic, dffts)
[all …]
H A Dmix_rho.f90432 USE wavefunctions, ONLY : psic
459 USE wavefunctions, ONLY : psic
514 CALL invfft ('Rho', psic, dffts)
551 psic(dffts%nlm(ig)) = CONJG( psic(dffts%nl(ig)) )
557 CALL invfft ('Rho', psic, dffts)
561 psic(ir) = psic(ir) * alpha(ir)
565 CALL fwfft ('Rho', psic, dffts)
596 psic(dffts%nlm(ig)) = CONJG( psic(dffts%nl(ig)) )
602 CALL invfft ('Rho', psic, dffts)
606 psic(ir) = psic(ir) * alpha(ir)
[all …]
H A Dstres_loc.f9024 USE wavefunctions, ONLY : psic
43 psic(:) = CMPLX(rho%of_r(:,1), KIND=dp)
45 CALL fwfft ('Rho', psic, dfftp)
55 psic (dfftp%nl (1) ) * strf (1, nt) * vloc (igtongl (1), nt)
57 evloc = evloc + DBLE (CONJG(psic (dfftp%nl (ng) ) ) * strf (ng, nt) ) &
62 IF (do_cutoff_2D) call cutoff_stres_evloc( psic, strf, evloc )
91 sigmaloc(l, m) = sigmaloc(l, m) + DBLE( CONJG( psic(dfftp%nl(ng) ) ) &
98 …IF (do_cutoff_2D) call cutoff_stres_sigmaloc( psic, strf, sigmaloc) ! 2D: re-add LR Vloc to sigma…
H A Dsum_band.f90160 psic(dffts%nnr+1:) = 0.0_dp
161 CALL fwfft ('Rho', psic, dffts)
201 psic(:) = ( 0.D0, 0.D0 )
202 psic(dfftp%nl(:)) = rho%of_g(:,is)
204 CALL invfft ('Rho', psic, dfftp)
205 rho%of_r(:,is) = psic(:)
217 psic(dffts%nnr+1:) = 0.0_dp
218 CALL fwfft ('Rho', psic, dffts)
225 psic(:) = ( 0.D0, 0.D0 )
228 CALL invfft ('Rho', psic, dfftp)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/
H A Dcontract_w_exc.f90179 psic(1:fc%nrxxt)=(0.d0,0.d0)
181 psic(fc%nlt(1:fc%npwt)) = p_basis_t(1:fc%npwt,ii)
188 p_basis_r(1:fc%nrxxt,ii)= DBLE(psic(1:fc%nrxxt))
296 &cmplx(0.5d0*(psic(fc%nlt(1:fc%npwt))+conjg( psic(fc%nltm(1:fc%npwt)))))
298 &cmplx((0.d0,-0.5d0)*(psic(fc%nlt(1:fc%npwt)) - conjg(psic(fc%nltm(1:fc%npwt)))))
419 psic(1:fc%nrxxt)=(0.d0,0.d0)
432 &dble(psic(1:fc%nrxxt))
436 &dimag(psic(1:fc%nrxxt))
559 psic(1:fc%nrxxt)=(0.d0,0.d0)
561 psic(fc%nlt(1:fc%npwt)) = vwwg_t(1:fc%npwt,ii)
[all …]
H A Dexchange_exc.f90128 psic(1:fc%nrxxt)=dcmplx(a_rt%ar(1:fc%nrxxt,iv),0.d0)
130 psic(1:fc%nrxxt)=dcmplx(a_rt%ar(1:fc%nrxxt,iv),a_rt%ar(1:fc%nrxxt,iv+1))
142 CALL cft3t(fc, psic, fc%nr1t, fc%nr2t, fc%nr3t, fc%nrx1t, fc%nrx2t, fc%nrx3t, -2 )
148 psiv_phiv(1:fc%npwt)= psiv_phiv(1:fc%npwt)+psic(fc%nlt(1:fc%npwt))*fac_t(1:fc%npwt)
151 &0.5*(psic(fc%nlt(1:fc%npwt))+conjg( psic(fc%nltm(1:fc%npwt))))*fac_t(1:fc%npwt)+&
152 &(0.d0,-0.5d0)*(psic(fc%nlt(1:fc%npwt))-conjg(psic(fc%nltm(1:fc%npwt))))*fac_t(1:fc%npwt)
172 a_rt%ar(1:a_rt%nrxxt,iv)=v_rt%wfnrt(1:v_rt%nrxxt,iv,1)*dble(psic(1:fc%nrxxt))
H A Ddirect_v_exc.f90134 psic(:)=(0.d0,0.d0)
136 psic(fc%nlt(1:fc%npwt)) = vwwg_t(1:fc%npwt,ii)
137 psic(fc%nltm(1:fc%npwt)) = CONJG( vwwg_t(1:fc%npwt,ii) )
139 psic(fc%nlt(1:fc%npwt))=vwwg_t(1:fc%npwt,ii)+(0.d0,1.d0)*vwwg_t(1:fc%npwt,ii+1)
140 … psic(fc%nltm(1:fc%npwt))=CONJG(vwwg_t(1:fc%npwt,ii))+(0.d0,1.d0)*CONJG(vwwg_t(1:fc%npwt,ii+1))
142 CALL cft3t( fc, psic, fc%nr1t, fc%nr2t, fc%nr3t, fc%nrx1t, fc%nrx2t, fc%nrx3t, 2 )
144 … &a_tmp_rt%ar(1:fc%nrxxt,iv)+DBLE(psic(1:fc%nrxxt))*a_in_rt%ar(1:a_in_rt%nrxxt,iimat%iimat(ii,iv))
147 …&a_tmp_rt%ar(1:fc%nrxxt,iv)+DIMAG(psic(1:fc%nrxxt))*a_in_rt%ar(1:a_in_rt%nrxxt,iimat%iimat(ii+1,iv…
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Do_1psi.f90495 psic(:)=(0.d0,0.d0)
499 psi_v(:)= DBLE(psic(:))
548 psi_g(1:npw,iv)=0.5d0*(psic(dffts%nl(1:npw))+conjg(psic(dffts%nlm(1:npw))))
599 psic(:)=(0.d0,0.d0)
667 psi_g(1:npw,1)=0.5d0*(psic(dffts%nl(1:npw))+conjg(psic(dffts%nlm(1:npw))))
694 psic(:)=(0.d0,0.d0)
759 psi_r(:,1)=dble(psic(:))
838 psic(:)=(0.d0,0.d0)
1004 psic(:)=(0.d0,0.d0)
1072 psic(:)=(0.d0,0.d0)
[all …]
H A Dsemicore.f9027 USE wavefunctions, ONLY : psic
48 psic(:)=(0.d0,0.d0)
50 psic(dffts%nl(igk_k(1:npw,1))) = evc(1:npw,iv) + &
56 psic(dffts%nl(igk_k(1:npw,1))) = evc(1:npw,iv)
59 CALL invfft ('Wave', psic, dffts)
60 psi_sc(1:dfftp%nnr,iv)=dble(psic(1:dfftp%nnr))
90 psic(:)=(0.d0,0.d0)
91 psic(dffts%nl(igk_k(1:npw,1))) = evc(1:npw,ii)
92 psic(dffts%nlm(igk_k(1:npw,1))) = CONJG( evc(1:npw,ii) )
94 CALL invfft ('Wave', psic, dffts)
[all …]
H A Ddft_exchange.f9030 USE wavefunctions, ONLY : psic
121 psic(:)=(0.d0,0.d0)
122 psic(:)=(0.d0,0.d0)
156 psic(:)=(0.d0,0.d0)
157 psic(:)=(0.d0,0.d0)
197 psic(:)=(0.d0,0.d0)
331 USE wavefunctions, ONLY : psic
443 psic(:) = (0.d0, 0.d0)
444 psic( dfftp%nl(:) ) = aux(:,is)
446 CALL invfft ('Rho', psic, dfftp)
[all …]
H A Dwfc_real.f9030 USE wavefunctions, ONLY : evc, psic
93 psic(:) = ( 0.D0, 0.D0 )
99 psic(dffts%nl(igk_k(1:npw,1))) = evc(1:npw,ibnd) + &
101 psic(dffts%nlm(igk_k(1:npw,1))) = CONJG( evc(1:npw,ibnd) - &
106 psic(dffts%nl(igk_k(1:npw,1))) = evc(1:npw,ibnd)
107 psic(dffts%nlm(igk_k(1:npw,1))) = CONJG( evc(1:npw,ibnd) )
114 CALL invfft ('Wave', psic, dffts)
124 tmpreal(:)= DBLE(psic(:))
127 tmpreal(:)=dimag(psic(:))
H A Dpola_partial.f9029 USE wavefunctions, ONLY : evc, psic
99 psic(:)=(0.d0,0.d0)
101 psic(fc%nlt(1:fc%npwt)) = evc_t(1:fc%npwt,iv)
102 psic(fc%nltm(1:fc%npwt)) = CONJG( evc_t(1:fc%npwt,iv) )
104 psic(fc%nlt(1:fc%npwt))=evc_t(1:fc%npwt,iv)+(0.d0,1.d0)*evc_t(1:fc%npwt,iv+1)
107 CALL cft3t( fc, psic, fc%nr1t, fc%nr2t, fc%nr3t, fc%nrx1t, fc%nrx2t, fc%nrx3t, 2 )
108 evc_r(1:fc%nrxxt,iv)= DBLE(psic(1:fc%nrxxt))
109 if(iv/=num_nbndv(ispin)) evc_r(1:fc%nrxxt,iv+1)= DIMAG(psic(1:fc%nrxxt))
140 psic(1:fc%nrxxt)=dcmplx(prod_r(1:fc%nrxxt),0.d0)
141 CALL cft3t( fc, psic, fc%nr1t, fc%nr2t, fc%nr3t, fc%nrx1t, fc%nrx2t, fc%nrx3t, -2 )
[all …]
H A Dself_lanczos.f9027 USE wavefunctions, ONLY : evc, psic
186 psic(:)=(0.d0,0.d0)
192 tmp_r(:)=dble(psic(:))
218 psic(:)=(0.d0,0.d0)
270 psic(:)=(0.d0,0.d0)
1097 psic(:)=(0.d0,0.d0)
1101 wv_real(:)= DBLE(psic(:))
1108 psic(:)=(0.d0,0.d0)
1350 psic(:)=(0.d0,0.d0)
1405 psic(:)=(0.d0,0.d0)
[all …]
H A Dfull.f9021 USE wavefunctions, ONLY : evc, psic
95 psic=0.d0!(1:dfftp%nnr)=(0.d0,0.d0)
97 psic(dffts%nl(1:npw)) = p_basis(1:npw,iw) + ( 0.D0, 1.D0 ) * p_basis(1:npw,iw+1)
98 psic(dffts%nlm(1:npw)) = conjg(p_basis(1:npw,iw) - ( 0.D0, 1.D0 ) * p_basis(1:npw,iw+1))
100 psic(dffts%nl(1:npw)) = p_basis(1:npw,iw)
101 psic(dffts%nlm(1:npw)) = conjg(p_basis(1:npw,iw))
103 CALL invfft ('Wave', psic, dffts)
104 p_basis_r(1:dfftp%nnr,1)=dble(psic(1:dfftp%nnr))
105 if(iw<numpw) p_basis_r(1:dfftp%nnr,2)=dimag(psic(1:dfftp%nnr))
H A Dexchange_custom.f9068 USE wavefunctions, ONLY : psic
208 psic(:)=(0.d0,0.d0)
497 psic=0.d0
799 USE wavefunctions, ONLY : psic
953 psic(:)=(0.d0,0.d0)
1022 psic=0.d0
1135 USE wavefunctions, ONLY : psic
1299 psic(:)=(0.d0,0.d0)
1471 USE wavefunctions, ONLY : psic
1521 psic(:)=(0.d0,0.d0)
[all …]
H A Dfake_conduction.f90387 psic(:)=(0.d0,0.d0)
517 psic(:)=(0.d0,0.d0)
1149 psic(:)=(0.d0,0.d0)
1178 psic(:)=(0.d0,0.d0)
1660 psic(:)=(0.d0,0.d0)
1736 psic(:)=(0.d0,0.d0)
1752 wv_real(:)= DBLE(psic(:))
1945 psic(:)=(0.d0,0.d0)
2526 psic(:)=(0.d0,0.d0)
2932 psic(:)=(0.d0,0.d0)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dstm.f9035 USE wavefunctions, ONLY : evc, psic
173 psic(:) = (0.d0, 0.d0)
188 CALL invfft ('Rho', psic, dfftp)
205 psic(:) = (0.d0, 0.d0)
213 ( dble(psic (ir) ) **2 + aimag(psic (ir) ) **2)
229 CALL fwfft ('Rho', psic, dfftp)
230 rho%of_g(:,1) = psic(dfftp%nl(:))
232 psic(:) = (0.0_dp, 0.0_dp)
233 psic(dfftp%nl(:)) = rho%of_g(:,1)
234 CALL invfft ('Rho', psic, dfftp)
[all …]
H A Dsum_band_kin.f9030 USE wavefunctions, ONLY : evc, psic, psic_nc
132 psic(1:dffts%nnr) = kin_r(1:dffts%nnr,is)
133 psic(dffts%nnr+1:) = 0.0_dp
134 CALL fwfft ('Rho', psic, dffts)
142 psic(:) = ( 0.D0, 0.D0 )
143 psic(dfftp%nl(:)) = kin_g(:,is)
145 CALL invfft ('Rho', psic, dfftp)
146 kin_r(:,is) = psic(:)
206 psic(:) = ( 0.D0, 0.D0 )
225 CALL invfft ('Wave', psic, dffts)
[all …]
H A Dlocal_dos.f90245 w1 * (dble( psic (ir) ) **2 + aimag (psic (ir) ) **2)
375 psic(dffts%nnr+1:) = 0.0_dp
390 psic(:) = (0.0_dp, 0.0_dp)
404 CALL invfft ('Rho', psic, dfftp)
406 dos(:) = DBLE ( psic(:) )
420 CALL fwfft ('Rho', psic, dfftp)
421 rho%of_g(:,1) = psic(dfftp%nl(:))
425 psic(:) = (0.0_dp, 0.0_dp)
426 psic(dfftp%nl(:)) = rho%of_g(:,1)
427 CALL invfft ('Rho', psic, dfftp)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/
H A Depe.f9015 USE wavefunctions, ONLY : psic
84 psic(1:dffts%nnr)=0.d0
85 psic(dffts%nl(1:npw_max))=wfc_e(1:npw_max,ii)
86 CALL invfft ('Wave', psic, dffts)
87 cwfc(1:dffts%nnr)=psic(1:dffts%nnr)
90 psic(1:dffts%nnr)=0.d0
92 CALL invfft ('Wave', psic, dffts)
110 CALL fwfft ('Rho', psic, dfftp)
134 psic(1:dfftp%nnr)=0.d0
136 CALL invfft ('Wave', psic, dfftp)
[all …]
H A Dproduct_basis.f908 USE wavefunctions, ONLY : psic
57 psic(1:dffts%nnr)=0.d0
59 CALL invfft ('Wave', psic, dffts)
60 cwfc(1:dffts%nnr)=psic(1:dffts%nnr)
63 psic(1:dffts%nnr)=0.d0
65 CALL invfft ('Wave', psic, dffts)
109 CALL fwfft ('Rho', psic, dfftp)
129 psic(1:dffts%nnr)=0.d0
131 CALL invfft ('Wave', psic, dffts)
132 cwfc(1:dffts%nnr)=psic(1:dffts%nnr)
[all …]
H A Dwfc_basis.f906 USE wavefunctions, ONLY : evc,psic
323 psic(1:dffts%nnr)=0.d0
325 CALL invfft ('Wave', psic, dffts)
326 cwfc(1:dffts%nnr)=psic(1:dffts%nnr)
329 psic(1:dffts%nnr)=0.d0
331 CALL invfft ('Wave', psic, dffts)
413 psic(1:dffts%nnr)=0.d0
415 CALL invfft ('Wave', psic, dffts)
419 psic(1:dffts%nnr)=0.d0
437 psic(1:dffts%nnr)=0.d0
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlr_dv_setup.f9027 USE wavefunctions, ONLY : psic
58 IF (.NOT.ALLOCATED(psic)) ALLOCATE(psic(dfftp%nnr))
59 psic(:) = (0.0_dp, 0.0_dp)
64 IF (ALLOCATED(psic)) DEALLOCATE(psic)

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