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/dports/science/berkeleygw/BGW-2.0.0/Sigma/
H A Dinput_outer.f90154 wfnk%nkpt=kp_outer%ngk(irk)
156 wfnk%k(:)=qk(:)
157 wfnk%isrtk(:)=isort(:)
159 wfnk%ek(1:ntband_outer,k)= &
161 wfnk%elda(1:ntband_outer,k)= &
164 SAFE_ALLOCATE(wfnk%zk, (wfnk%ndv,sig%nspin*kp_outer%nspinor))
165 wfnk%zk=ZERO
238 j=wfnk%ndv/(peinf%npes/peinf%npools)
243 g2=min(j+i*j,wfnk%ndv)
248 wfnkmpi%cg(1:wfnk%ndv,k,ikn)=wfnk%zk(1:wfnk%ndv,k)
[all …]
H A Dmtxel_vxc.f9027 type (wfnkstates), intent(inout) :: wfnk, wfnkoff local
136 …call put_into_fftbox(wfnk%nkpt,wfnk%zk((in-1)*wfnk%nkpt+1:,ij),gvec%components,wfnk%isrtk,fftbox2(…
193 do ik=1,wfnk%nkpt
194 wfnkoff%zk((ii-1)*wfnk%nkpt+ik,jsp)= &
195 wfnk%zk((jso-1)*wfnk%nkpt+ik,ispin*jsp)
203 (wfnk%zk((jso-1)*wfnk%nkpt+1,ispin*jsp),wfnk%nkpt, &
206 (wfnkoff%zk((ii-1)*wfnk%nkpt+1,jsp),wfnk%nkpt, &
211 do ik=1,wfnk%nkpt
213 wfnk%zk((jso-1)*wfnk%nkpt+ik,ispin*jsp)
263 …call put_into_fftbox(wfnk%nkpt,wfnkoff%zk(1:,jsp),gvec%components,wfnk%isrtk,fftbox2(:,:,:,jsp),Nf…
[all …]
H A Dmtxel_occ.f9030 type (wfnkstates), intent(in) :: wfnk local
81 …call put_into_fftbox(wfnk%nkpt,wfnk%zk((n-1)*wfnk%nkpt+1:,jsp),gvec%components,wfnk%isrtk,fftbox1,…
95 …call put_into_fftbox(wfnk%nkpt,wfnk%zk((m-1)*wfnk%nkpt+1:,jsp),gvec%components,wfnk%isrtk,fftbox2,…
H A Dsigma_main.f9055 type (wfnkstates) :: wfnk,wfnkoff variable
626 wfnk%ndv=peinf%ndiag_max*wfnk%nkpt
629 wfnk%isrtk(1:wfnk%nkpt)=wfnkmpi%isort(1:wfnk%nkpt,ika)
644 SAFE_ALLOCATE(wfnk%zk, (wfnk%ndv,sig%nspin*kp%nspinor))
645 wfnk%zk=ZERO
682 wfnk%zk(1:wfnk%ndv,k)=wfnkmpi%cg(1:wfnk%ndv,k,ika)
1654 wfnkoff%zk((ii-1)*wfnk%nkpt+k,jsp) = wfnk%zk((j-1)*wfnk%nkpt+k,ispin*jsp)
1662 call MPI_Send(wfnk%zk((j-1)*wfnk%nkpt+1,ispin*jsp),wfnk%nkpt, &
1665 call MPI_Recv(wfnkoff%zk((ii-1)*wfnk%nkpt+1,jsp),wfnk%nkpt, &
1671 wfnkoff%zk((ii-1)*wfnk%nkpt+k,jsp) = wfnk%zk((j-1)*wfnk%nkpt+k,ispin*jsp)
[all …]
H A Dmtxel.f9037 type (wfnkstates), intent(in) :: wfnk local
86 …call put_into_fftbox(wfnk%nkpt,wfnk%zk((nn-1)*wfnk%nkpt+1:,jsp),gvec%components,wfnk%isrtk,fftbox1…
H A Dgenwf_mpi.f90233 type (wfnkstates), intent(inout) :: wfnk local
245 do ikg=1,wfnk%nkpt
246 …gmg0(:) = gvec%components(:,wfnk%isrtk(ikg)) - g0(:) ! ZL: MUST be consistent with input.f90, in …
247 call findvector(wfnk%isrtk(ikg), gmg0, gvec)
249 if (any(wfnk%isrtk(1:wfnk%nkpt)==0)) then
H A Dinput.f901212 SAFE_ALLOCATE(wfnk%isrtk, (gvec%ng))
1269 wfnk%nkpt=kp%ngk(irk)
1271 wfnk%k(:)=qk(:)
1272 wfnk%isrtk(:)=isort(:)
1274 wfnk%ek(1:sig%ntband,k)= &
1276 wfnk%elda(1:sig%ntband,k)= &
1279 SAFE_ALLOCATE(wfnk%zk, (wfnk%ndv,sig%nspin*kp%nspinor))
1280 wfnk%zk=ZERO
1429 g2=min(j+i*j,wfnk%ndv)
1434 wfnkmpi%cg(1:wfnk%ndv,k,ikn)=wfnk%zk(1:wfnk%ndv,k)
[all …]
H A Dshiftenergy.f9024 type (wfnkstates), intent(in) :: wfnk local
59 dek = wfnk%elda(sig%diag(ii)-ncore_excl,ispin) - wfnk%elda(sig%diag(ii-1)-ncore_excl,ispin)
119 e_lk = wfnk%ek(sig%diag(jj)-ncore_excl,ispin)
160 efsto(jj,ispin) = wfnk%elda(sig%diag(jj)-ncore_excl,ispin) - &
162 dele = efsto(jj,ispin) - wfnk%ek(sig%diag(jj)-ncore_excl,ispin)
H A Dwrite_result_dyn_hp.f9026 type (wfnkstates), intent(in) :: wfnk local
62 e_lk = wfnk%ek(sig%diag(i)-ncore_excl,ispin)
97 write(8,901) sig%diag(i), wfnk%elda(sig%diag(i)-ncore_excl,ispin), &
98 wfnk%ek(sig%diag(i)-ncore_excl,ispin), dble(ax(i,ispin)), dble(asx(iwlda(i),i,ispin)), &
127 write(8,901) sig%diag(i), wfnk%elda(sig%diag(i)-ncore_excl,ispin), &
128 wfnk%ek(sig%diag(i)-ncore_excl,ispin), dble(ax(i,ispin)), dble(asx(iwlda(i),i,ispin)), &
H A Dwrite_result_hp.f9026 type (wfnkstates), intent(in) :: wfnk local
53 write(8,977) (sig%diag(i),wfnk%elda(sig%diag(i)-ncore_excl,ispin), &
54 wfnk%ek(sig%diag(i)-ncore_excl,ispin),dble(ax(i,ispin)),dble(asx(2,i,ispin)), &
62 write(8,975) (sig%diag(i),wfnk%elda(sig%diag(i)-ncore_excl,ispin), &
63 wfnk%ek(sig%diag(i)-ncore_excl,ispin),dble(ax(i,ispin)),dble(asx(2,i,ispin)), &
H A Dshiftenergy_dyn.f9023 type (wfnkstates), intent(in) :: wfnk local
76 dek = wfnk%elda(sig%diag(ii)-ncore_excl,ispin) - wfnk%elda(sig%diag(ii-1)-ncore_excl,ispin)
139 e_lk = wfnk%ek(sig%diag(jj)-ncore_excl,ispin)
219 efsto(jj,ispin) = wfnk%elda(sig%diag(jj)-ncore_excl,ispin) - &
226 … fmin(:) = wfnk%elda(sig%diag(jj)-ncore_excl,ispin) + asigt(:) - alda(jj,ispin) - freqs(:)
229 … fmin(:) = wfnk%elda(sig%diag(jj)-ncore_excl,ispin) + asigt_cor(:) - alda(jj,ispin) - freqs(:)
H A Dwrite_result.f9026 type (wfnkstates), intent(in) :: wfnk local
67 e_lk = wfnk%ek(sig%diag(i)-ncore_excl,ispin)
121 write(iunit,977) sig%diag(i), wfnk%elda(sig%diag(i)-ncore_excl,ispin), &
122 wfnk%ek(sig%diag(i)-ncore_excl,ispin), dble(alda(i,ispin)), dble(ax(i,ispin)), &
H A Dwrite_result_dyn.f9026 type (wfnkstates), intent(in) :: wfnk local
59 e_lk = wfnk%ek(sig%diag(i)-ncore_excl,ispin)
118 write(iunit,901) sig%diag(i), wfnk%elda(sig%diag(i)-ncore_excl,ispin), &
119 wfnk%ek(sig%diag(i)-ncore_excl,ispin), dble(alda(i,ispin)), &
H A Dmtxel_cor.f9059 indinv,isrtrqi,isrtrq,vcoul,crys,sig,wpg,wfnk,wfnkq,ncoulch, & argument
76 type (wfnkstates), intent(in) :: wfnk
389 e_lk = wfnk%ek(iband-sig%ncore_excl,ispin)
/dports/chinese/rime-array/rime-array-d10f2f8b2aec7c7e736ace01e8a399e5ae5e7c3a/
H A Darray30_phrases.dict.yaml150288 好家伙 wfnk'
150289 好心人 wfnk'