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/dports/science/berkeleygw/BGW-2.0.0/NonLinearOptics/
H A Dnonlinearoptics.f90107 nmat = xct%nkpt_fi*(xct%ncb_fi+xct%nvb_fi)*xct%nspin*xct%nspin*(xct%ncb_fi+xct%nvb_fi)
108 neig = xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin
148 nblock=(xct%ncb_fi+xct%nvb_fi)*(xct%ncb_fi+xct%nvb_fi)
155 SAFE_ALLOCATE(s1k, (xct%ncb_fi+xct%nvb_fi,xct%ncb_fi+xct%nvb_fi,xct%nspin))
174 … call mtxel_v(wfnc_fi,wfnvq_fi,gvec,xct%qshift,xct%nvb_fi+xct%ncb_fi,xct%nvb_fi+xct%ncb_fi,s1k)
177 … call mtxel_m(crys,wfnc_fi,wfnvq_fi,gvec,eqp,xct%pol,xct%ncb_fi+xct%nvb_fi,xct%ncb_fi+xct%nvb_fi,&
184 do ic=1,xct%ncb_fi+xct%nvb_fi
185 do iv=1,xct%nvb_fi+xct%ncb_fi
186 …ikcvs= is + (iv - 1 + (ic - 1 + (ik - 1)*(xct%ncb_fi+xct%nvb_fi))*(xct%nvb_fi+xct%ncb_fi))*xct%nsp…
249 write(16) xct%nkpt_fi,xct%ncb_fi+xct%nvb_fi,xct%nvb_fi+xct%ncb_fi,xct%nspin,flag%opr
[all …]
H A Doscstrength.f9046 ikcvs=is + (iv1 - 1 + (iv2 - 1 + (ik - 1)*(xct%ncb_fi+ &
47 xct%nvb_fi))*(xct%nvb_fi+xct%ncb_fi))*xct%nspin
51 do ic1=1,xct%ncb_fi
63 do ic2=1,xct%ncb_fi
64 do ic1=1,xct%ncb_fi
67 (ik - 1)*(xct%ncb_fi+xct%nvb_fi))* &
68 (xct%nvb_fi+xct%ncb_fi))*xct%nspin
H A Dinput.f90112 if(xct%ncb_fi.gt.kp%ncband) then
114 write(0,*) 'You requested ',xct%ncb_fi, &
229 SAFE_ALLOCATE(eqp%evqp, (xct%nvb_fi+xct%ncb_fi,xct%nkpt_fi,xct%nspin))
230 SAFE_ALLOCATE(eqp%ecqp, (xct%ncb_fi+xct%nvb_fi,xct%nkpt_fi,xct%nspin))
231 SAFE_ALLOCATE(eqp%evlda, (xct%nvb_fi+xct%ncb_fi,xct%nkpt_fi,xct%nspin))
232 SAFE_ALLOCATE(eqp%eclda, (xct%ncb_fi+xct%nvb_fi,xct%nkpt_fi,xct%nspin))
239 if((ii.le.(kp%nvband+xct%ncb_fi)).and. &
248 (ii.le.kp%nvband+xct%ncb_fi)) then
318 wfnc%nband=xct%ncb_fi+xct%nvb_fi
409 ii.lt.(kp%nvband+xct%ncb_fi+1)) then
H A Dinread.f9078 xct%ncb_fi=0
156 read(line,*,err=110) xct%ncb_fi
217 if(xct%ncb_fi.eq.0) then
H A Dinput_q.f90188 wfnv%nband=xct%nvb_fi+xct%ncb_fi
270 if(ii.lt.(kpq%nvband+xct%ncb_fi+1).and.ii.gt.(kpq%nvband-xct%nvb_fi)) then
H A Dreadasvck_uf.f9081 write(6,*) xct%nspin,xct%nvb_fi,xct%ncb_fi,xct%nkpt_fi
H A Dreadasvck_tp.f9095 write(6,*) 'From inp: ns,nv,nc,nk = ',xct%nspin,xct%nvb_fi,xct%ncb_fi,xct%nkpt_fi
/dports/science/berkeleygw/BGW-2.0.0/BSE/
H A Ddistrib.f9064 peinf%nc_block = xct%ncb_fi
72 else if (peinf%npes .le. xct%nkpt_fi * xct%ncb_fi) then
73 peinf%nblocks=xct%nkpt_fi*xct%ncb_fi/peinf%npes
77 if(xct%nkpt_fi*xct%ncb_fi-peinf%npes*peinf%nblocks.gt.0) &
79 nblockstotal = xct%nkpt_fi*xct%ncb_fi
84 peinf%nblocks=xct%nkpt_fi*xct%nvb_fi*xct%ncb_fi/peinf%npes
90 nblockstotal = xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi
125 do ic=1,xct%ncb_fi - peinf%nc_block + 1
225 nmat= xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin
239 hmem = hmem + 8.0d0*(xct%nvb_fi*xct%ncb_fi*xct%nspin)**2
[all …]
H A Dintkernel.f90994 do jc=1,xct%ncb_fi
1019 do jc=1,xct%ncb_fi
1118 do ic = 1, xct%ncb_fi
1335 do ic = 1, xct%ncb_fi
1362 do ic=1,xct%ncb_fi
1369 do ic = 1, xct%ncb_fi
1470 SAFE_ALLOCATE(mat_cfcf, (xct%ncb_fi,xct%ncb_fi,xct%nvb_fi,xct%nvb_fi))
1475 mat_cfcf(1:xct%ncb_fi,1:xct%ncb_fi,iv,ivp) = &
1483 mat_cfcf(1:xct%ncb_fi,1:xct%ncb_fi,iv,ivp) = &
1496 bse_fi(iv,1:xct%ncb_fi,ivp,1:xct%ncb_fi,js,jsp) = &
[all …]
H A Dabsp_io.f90197 SCALAR, intent(in) :: s0(xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin)
226 do ic=1,xct%ncb_fi
282 read(10,'(26x,4i8)') xct%nspin, xct%nkpt_fi, xct%ncb_fi, xct%nvb_fi
285 write(6,'(a,4i8)') '# nspin, nkpt, ncb, nvb = ', xct%nspin, xct%nkpt_fi, xct%ncb_fi, xct%nvb_fi
289 SAFE_ALLOCATE(eqp%ecqp, (xct%ncb_fi,xct%nkpt_fi,xct%nspin))
291 SAFE_ALLOCATE(eqp%eclda, (xct%ncb_fi,xct%nkpt_fi,xct%nspin))
367 write(200) xct%ncb_fi
380 write(201) xct%ncb_fi
490 write(16) xct%nkpt_fi,xct%ncb_fi,xct%nvb_fi,xct%nspin,flag%opr
539 if (ik.ne.xct%nkpt_fi.or.ic.ne.xct%ncb_fi.or.iv.ne.xct%nvb_fi &
[all …]
H A Dintwfn.f90193 if(ic_fi /= xct%ncb_fi) then
292 do ic = 1, xct%ncb_fi
505 do ic_fi=1,xct%ncb_fi
607 do ic_fi = 1,xct%ncb_fi
670 do ic_fi=1,xct%ncb_fi
807 do ic=1,xct%ncb_fi
834 do jj=1,xct%ncb_fi
907 do ic_fi=1,xct%ncb_fi
1541 do ic=1,xct%ncb_fi
1568 do jj=1,xct%ncb_fi
[all …]
H A Dinput_fi.f90141 ncb = xct%ncb_fi
159 if (xct%ncb_fi.gt.kp%ncband .and. .not. read_all_bands_) then
404 (ii>maxval(kp%ifmax(irks,:))+xct%ncb_fi)) .and. &
416 ii.le.kp%ifmax(irks,is)+xct%ncb_fi) .and. &
507 bands_cor = maxval(kp%ifmax(:,:)) + xct%ncb_fi
530 if(xct%ncb_fi.eq.kp%ncband) then
536 if(abs(kp%elda(kp%ifmax(ii, jj) + xct%ncb_fi, ii, jj) &
537 - kp%elda(kp%ifmax(ii, jj) + xct%ncb_fi + 1, ii, jj)) .lt. TOL_Degeneracy) then
613 if (ib <= xct%ncb_fi) then
683 ic_loop: do ic=1,xct%ncb_fi
H A Dabsp0.f9069 SCALAR, intent(in) :: s0(xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin)
85 neig = xct%nkpt_fi * xct%ncb_fi * xct%nvb_fi * xct%nspin
99 do ic=1,xct%ncb_fi
193 do ic=1,xct%ncb_fi
236 do ic=1,xct%ncb_fi
H A Dhaydock.f90122 nmat = xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin
129 write(6,'(1x,a,i0)') '- Number of cond. bands: ', xct%ncb_fi
153 SAFE_ALLOCATE(dcc, (xct%ncb_fi,xct%n2b_co,xct%nspin,xct%nkpt_fi,xct%npts_intp_kernel))
178 ncvs_fi = xct%ncb_fi*xct%nvb_fi*xct%nspin
275 call genwf(crys,gvec,kg_fi,syms,wfnc_fi,ik,ik,xct%nspin,xct%ncb_fi,&
361 SAFE_ALLOCATE(hqpcc, (xct%ncb_fi,xct%ncb_fi,xct%nspin))
369 do ic=1,xct%ncb_fi
H A Dbsemat_check.f9063 xct_tda%ncb_fi = nc
85 xct_ext%ncb_fi = nb
138 nc_ = xct%ncb_fi
178 bse_sz = ns*xct%nvb_fi*xct%ncb_fi*nk
H A Ddiag.f90160 nmat = xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin
194 write(6,'(1x,a,i0)') '- Number of cond. bands: ', xct%ncb_fi
220 SAFE_ALLOCATE(dcc, (xct%ncb_fi,xct%n2b_co,xct%nspin,xct%nkpt_fi,xct%npts_intp_kernel))
244 … SAFE_ALLOCATE(dcc_sub,(xct%ncb_fi, xct%n2b_co, xct%nspin, xct%nkpt_fi,xct%idimensions+1, nk_sub))
270 ncvs_fi = xct%ncb_fi*xct%nvb_fi*xct%nspin
312 call genwf(crys,gvec,kg_fi,syms,wfnc_fi,ik,ik,xct%nspin,xct%ncb_fi,&
433 SAFE_ALLOCATE(hqpcc, (xct%ncb_fi,xct%ncb_fi,xct%nspin))
440 do ic=1,xct%ncb_fi
H A Dinteqp.f9091 write(6,*) 'Number of cond. bands = ',xct%ncb_fi
112 SAFE_ALLOCATE(dcc, (xct%ncb_fi,xct%n2b_co,xct%nspin,xct%nkpt_fi,xct%npts_intp_kernel))
H A Dvmtxel_main.f90119 xct%ncb_fi = kp%mnband - xct%nvb_fi
134 write(6,'(1x,a,i0)') '- Number of cond. bands: ', xct%ncb_fi
H A Dvmtxel.f90203 call this%init(xct%nspin, xct%nkpt_fi, xct%ncb_fi, xct%nvb_fi, &
312 xct_%ncb_fi = this%nband
345 xct_%ncb_fi = this%nband
406 xct_%ncb_fi = this%nband
H A Dinread.f9071 xct%ncb_fi=0
205 read(line,*,err=110) xct%ncb_fi
391 if(xct%ncb_fi.eq.0) then
H A Diterate.f9084 do ic=1,xct%ncb_fi
H A Dinput_q.f90124 bands_cor = maxval(kpq%ifmax(:,:)) + xct%ncb_fi
170 ncb = xct%ncb_fi
/dports/science/berkeleygw/BGW-2.0.0/PlotXct/
H A Dplotxct.f9089 read(10) xct%ncb_fi
102 call MPI_BCAST(xct%ncb_fi, 1, MPI_INTEGER,0, MPI_COMM_WORLD,mpierr)
113 nmat= xct%nkpt_fi*xct%ncb_fi*xct%nvb_fi*xct%nspin
138 do ic=1,xct%ncb_fi
183 write(6,'(1x,a,i0)') '- Number of cond. bands: ', xct%ncb_fi
231 SAFE_ALLOCATE(fel, (nfft(1),nfft(2),nfft(3),xct%ncb_fi))
252 call genwf(crys,gvec,kg,syms,wfnc,ik,ik,xct%nspin,xct%ncb_fi,&
282 do ic=1,xct%ncb_fi
299 do ic=1,xct%ncb_fi
307 do ic=1,xct%ncb_fi
H A Dinput.f9084 if(xct%ncb_fi.gt.kp%ncband) then
85 …write(errmsg,'(a,i6,a,i6,a)') 'You requested ', xct%ncb_fi, ' conduction bands but WFN_fi contains…
H A Dinput_common.f9055 inp%nc_xct = xct%ncb_fi

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