/dports/science/berkeleygw/BGW-2.0.0/NonLinearOptics/ |
H A D | nonlinearoptics.f90 | 107 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 …]
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H A D | oscstrength.f90 | 46 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
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H A D | input.f90 | 112 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
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H A D | inread.f90 | 78 xct%ncb_fi=0 156 read(line,*,err=110) xct%ncb_fi 217 if(xct%ncb_fi.eq.0) then
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H A D | input_q.f90 | 188 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
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H A D | readasvck_uf.f90 | 81 write(6,*) xct%nspin,xct%nvb_fi,xct%ncb_fi,xct%nkpt_fi
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H A D | readasvck_tp.f90 | 95 write(6,*) 'From inp: ns,nv,nc,nk = ',xct%nspin,xct%nvb_fi,xct%ncb_fi,xct%nkpt_fi
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/dports/science/berkeleygw/BGW-2.0.0/BSE/ |
H A D | distrib.f90 | 64 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 …]
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H A D | intkernel.f90 | 994 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 …]
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H A D | absp_io.f90 | 197 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 …]
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H A D | intwfn.f90 | 193 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 …]
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H A D | input_fi.f90 | 141 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
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H A D | absp0.f90 | 69 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
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H A D | haydock.f90 | 122 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
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H A D | bsemat_check.f90 | 63 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
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H A D | diag.f90 | 160 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
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H A D | inteqp.f90 | 91 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))
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H A D | vmtxel_main.f90 | 119 xct%ncb_fi = kp%mnband - xct%nvb_fi 134 write(6,'(1x,a,i0)') '- Number of cond. bands: ', xct%ncb_fi
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H A D | vmtxel.f90 | 203 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
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H A D | inread.f90 | 71 xct%ncb_fi=0 205 read(line,*,err=110) xct%ncb_fi 391 if(xct%ncb_fi.eq.0) then
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H A D | iterate.f90 | 84 do ic=1,xct%ncb_fi
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H A D | input_q.f90 | 124 bands_cor = maxval(kpq%ifmax(:,:)) + xct%ncb_fi 170 ncb = xct%ncb_fi
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/dports/science/berkeleygw/BGW-2.0.0/PlotXct/ |
H A D | plotxct.f90 | 89 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
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H A D | input.f90 | 84 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…
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H A D | input_common.f90 | 55 inp%nc_xct = xct%ncb_fi
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