/dports/science/berkeleygw/BGW-2.0.0/BSE/ |
H A D | mtxel_md.f90 | 27 bsedbody(xct%nvband,peinf%nck,xct%nvband,peinf%nckpe,xct%nspin,xct%nspin), & 28 bsedhead(xct%nvband,peinf%nck,xct%nvband,peinf%nckpe,xct%nspin,xct%nspin), & 29 bsedwing(xct%nvband,peinf%nck,xct%nvband,peinf%nckpe,xct%nspin,xct%nspin), & 30 bsex(xct%nvband,peinf%nck,xct%nvband,peinf%nckpe,xct%nspin,xct%nspin) 104 SAFE_ALLOCATE(mvv, (xct%ng,xct%nvband,xct%nvband,xct%nspin)) 158 do iv=1,xct%nvband 160 do ivp=1,xct%nvband 183 do iv=1,xct%nvband 250 do iv=1,xct%nvband 309 do ivp=1,xct%nvband [all …]
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H A D | input_q.f90 | 146 kpq%nvband=minval(kpq%ifmax(:,:)-kpq%ifmin(:,:))+1 153 kpq%nvband = xct%vmax-xct%vmin+1 158 write(6,*) '*** kpq%nvband =',kpq%nvband,' kpq%ncband =',kpq%ncband 181 if (xct%nvb_fi .gt. kpq%nvband .and. .not. read_all_bands_) then
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H A D | input_fi.f90 | 117 kp%nvband=minval(kp%ifmax(:,:)-kp%ifmin(:,:))+1 124 kp%nvband = xct%vmax-xct%vmin+1 129 write(6,*) '*** kp%nvband =',kp%nvband,' kp%ncband =',kp%ncband
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H A D | input_co_q.f90 | 108 kpq%nvband=minval(kpq%ifmax(:,:)-kpq%ifmin(:,:))+1 191 kpq%nvband=minval(kpq%ifmax(:,:)-kpq%ifmin(:,:))+1
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H A D | input_kernel.f90 | 99 kp%nvband=minval(kp%ifmax(:,:)-kp%ifmin(:,:))+1 106 if(xct%nvb_co.gt.kp%nvband) then
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H A D | input_co.f90 | 162 kp_co%nvband=minval(kp_co%ifmax(:,:)-kp_co%ifmin(:,:))+1 169 if(xct%nvb_co .gt. kp_co%nvband) then
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H A D | intwfn.f90 | 1172 kp_sub%nvband=minval(kp_sub%ifmax(:,:)-kp_sub%ifmin(:,:))+1 1176 if(xct%nvb_co .gt. kp_sub%nvband) then 1203 kpq_sub%nvband=minval(kp_sub%ifmax(:,:)-kp_sub%ifmin(:,:))+1 1207 if(xct%nvb_co .gt. kpq_sub%nvband) then
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H A D | haydock.f90 | 453 ikcvsd = bse_index(iblock, ic, iv, is, xct, ncband=peinf%nc_block, nvband=peinf%nv_block)
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H A D | diag.f90 | 534 ikcvsd = bse_index(iblock, ic, iv, is, xct, ncband=peinf%nc_block, nvband=peinf%nv_block)
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H A D | intkernel.f90 | 1116 ncband=peinf%nc_block, nvband=peinf%nv_block)
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/dports/science/berkeleygw/BGW-2.0.0/NonLinearOptics/ |
H A D | input.f90 | 81 kp%nvband=minval(kp%ifmax(:,:)-kp%ifmin(:,:))+1 87 kp%nvband = xct%vmax-xct%vmin+1 105 if(xct%nvb_fi.gt.kp%nvband) then 239 if((ii.le.(kp%nvband+xct%ncb_fi)).and. & 240 (ii.gt.kp%nvband-xct%nvb_fi)) then 242 eqp%evlda(ii-kp%nvband+xct%nvb_fi,jj,kk)= & 247 if((ii.gt.kp%nvband-xct%nvb_fi).and. & 248 (ii.le.kp%nvband+xct%ncb_fi)) then 250 eqp%eclda(ii-kp%nvband+xct%nvb_fi,jj,kk)= & 408 if(ii.gt.(kp%nvband-xct%nvb_fi).and. & [all …]
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H A D | input_q.f90 | 73 kpq%nvband=minval(kpq%ifmax(:,:)-kpq%ifmin(:,:))+1 78 kpq%nvband = xct%vmax-xct%vmin+1 83 write(0,*) '*** New kpq%nvband=',kpq%nvband 87 if(xct%nvb_fi.gt.kpq%nvband) then 89 ' valence bands but WFNq_fi contains only ',kpq%nvband,'.' 270 if(ii.lt.(kpq%nvband+xct%ncb_fi+1).and.ii.gt.(kpq%nvband-xct%nvb_fi)) then 290 …wfnv%cg(1:wfnv%ng,ii-kpq%nvband+xct%nvb_fi,1:wfnv%nspin*wfnv%nspinor)=cg(1:wfnv%ng,1:wfnv%nspin*wf…
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/dports/science/berkeleygw/BGW-2.0.0/PlotXct/ |
H A D | read_wannier.f90 | 26 subroutine read_wannier(seedname, crys, kg, iwann, nvband, coefficients) argument 31 integer, intent(in) :: nvband !< number of valence bands in plotxct calculation local 56 if(num_bands < nvband) then 58 …write(0,'(a,9f11.6)') 'read ', num_bands, ' bands but need at least ', nvband, ' = number of valen… 131 do ib = 1, nvband 132 coefficients(ib, ik) = u_matrix(nvband - ib + 1, iwann, ikmatch)
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H A D | input_q.f90 | 68 kpq%nvband=minval(kpq%ifmax(:,:)-kpq%ifmin(:,:))+1 69 if(xct%nvb_fi.gt.kpq%nvband) then 70 …,i6,a)') 'You requested ', xct%nvb_fi, ' valence bands but WFNq_fi contains only ', kpq%nvband, '.'
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H A D | input.f90 | 77 kp%nvband=minval(kp%ifmax(:,:)-kp%ifmin(:,:))+1 80 if(xct%nvb_fi.gt.kp%nvband) then 81 …,a,i6,a)') 'You requested ', xct%nvb_fi, ' valence bands but WFN_fi contains only ', kp%nvband, '.'
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H A D | input_common.f90 | 53 inp%nv_wfn = kpts%nvband
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/Utilities/ |
H A D | degeneracy_check.f90 | 56 kp%nvband=minval(kp%ifmax(:,:)-kp%ifmin(:,:))+1 64 SAFE_ALLOCATE(ok_vband,(kp%nvband - 1)) 66 minvband = kp%nvband 76 minvband = min(minvband, kp%nvband)
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/dports/science/berkeleygw/BGW-2.0.0/Common/ |
H A D | misc.f90 | 616 integer function bse_index(ik, ic, iv, is, xct, ncband, nvband) 620 integer, optional, intent(in) :: nvband !< default is xct%nvb_fi local 631 if(present(nvband)) then 632 nvband_ = nvband
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H A D | typedefs.f90 | 44 integer :: nvband !< number of valence bands component 258 integer :: nvband !< number of bands in bare exchange component
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/dports/science/berkeleygw/BGW-2.0.0/Sigma/ |
H A D | ch_converge.f90 | 57 if (sig%diag(i)-sig%ncore_excl .eq.sig%nvband) ivbm=i 58 if (sig%diag(i)-sig%ncore_excl .eq.sig%nvband+1) icbm=i
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H A D | input.f90 | 280 if (sig%nvband==0 .and. (.not.ep_read)) then 281 sig%nvband = minval(kp%ifmax) 288 sig%nvband=sig%nvband-sig%ncore_excl 292 call MPI_Bcast(sig%nvband, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, mpierr) 298 …if (sig%ntband + sig%ncore_excl > max(maxval(sig%diag(1:sig%ndiag)), sig%nvband + sig%ncore_excl +… 300 sig%ntband = max(maxval(sig%diag(1:sig%ndiag))-sig%ncore_excl, sig%nvband + sig%ncrit) 341 write(6,'(1x,a,i0)') '- Number of fully occupied valence bands: ', sig%nvband 964 if(ii.le.(sig%nvband+sig%ncrit)) then
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H A D | inread.f90 | 115 sig%nvband=0 645 sig%nvband = count(band_occ==1) 647 if ((sig%nvband+sig%ncrit)==0) &
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H A D | mtxel_cor.f90 | 1215 flag_occ = (n1true<=(sig%nvband+sig%ncrit)) & 2467 flag_occ = (n1true<=(sig%nvband+sig%ncrit)) & 2712 flag_occ = (n1true<=(sig%nvband+sig%ncrit)) &
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/4_sig/reference/ |
H A D | OUT.sig | 63 ntband = 1497 nvband = 26 ncrit = 0
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