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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dcompbs.f90113 zps(iorb,iorb1)=zpseu(1,iorb,iorb1)-eryd*zpseu(2,iorb,iorb1)
138 amat(ig, 2*n2d+iorb)=funl1(ig, iorb)
139 amat(n2d+ig, 2*n2d+iorb)=fundl1(ig, iorb)
140 bmat(ig, 2*n2d+iorb)=funl0(ig, iorb)
205 if (aorb.eq.iorb) amat(2*n2d+iorb,2*n2d+iorb)= &
289 kint(iorb,ik)=kint(iorb,ik)+amat(2*n2d+iorb,j)*vec(j,ik)
301 kcoef(iorb,ik)=vec(2*n2d+iorb,ik)
340 kintr(iorb,ik)=kintr(iorb,ik)+amat(2*n2d+iorb,j)*vec(j,ik)
346 kcoefr(iorb,ik)=vec(2*n2d+iorb,ik)
379 korb(iorb,ik) = korb(iorb,ik) + x1* &
[all …]
H A Dcond_out.f9097 & ( iorb,tblml(1,iorb), tblml(2,iorb), tblml(3,iorb),&
98 & tblml(4,iorb), iorb, &
99 & (taunewl(ipol,iorb),ipol=1,3), iorb=1, norbl )
105 k,zl(k),zl(k+1),zl(k+1)-zl(k),(crosl(iorb,k),iorb=1,norbl)
116 & ( iorb,tblmr(1,iorb), tblmr(2,iorb), tblmr(3,iorb),&
117 & tblmr(4,iorb), iorb, &
118 & (taunewr(ipol,iorb),ipol=1,3), iorb=1, norbr )
124 k,zr(k),zr(k+1),zr(k+1)-zr(k),(crosr(iorb,k),iorb=1,norbr)
141 & ( iorb,tblms(1,iorb), tblms(2,iorb), tblms(3,iorb),&
143 & (taunews(ipol,iorb),ipol=1,3), iorb=1, norbs )
[all …]
H A Dplus_u_setup.f9075 iorb = 1
79 iorb1 = iorb
96 iorb = iorb + 1
129 if (ind(2,iorb).eq.iorb) then
162 gi(iorb) = gi(iorb) + upf(it)%qqq(iorb,iorb1)*bphi(iorb1,it)
218 zpseus_new(:,i-iorb+iorb1,iorb1) = zpseus(:,i,iorb)
225 if (ind(2,iorb).eq.iorb) then
232 do iwfc = ind(1,iorb), iorb
234 do iwfc1 = ind(1,iorb), iorb
251 do iwfc = ind(1,iorb), iorb
[all …]
H A Drotproc.f90100 vec(lam, 2*n2d+iorb)=funl0(lam, iorb)
101 vec(n2d+lam, 2*n2d+iorb)=fundl0(lam, iorb)
115 vec(lam, 2*n2d+iorb)=-funl1(lam, iorb)
116 vec(n2d+lam, 2*n2d+iorb)=-fundl1(lam, iorb)
145 funl1(ig, iorb)=funl1(ig, iorb)+ &
147 fundl1(ig, iorb)=fundl1(ig, iorb)+ &
183 funl0(ig, iorb)=funl0(ig, iorb)+ &
185 fundl0(ig, iorb)=fundl0(ig, iorb)+ &
212 intw2(iorb,iorb1)=intw2(iorb,iorb1)+ &
222 intw1(iorb, n)=intw1(iorb, n)+ &
[all …]
H A Dscatter_forw.f90116 if(inslab(iorb).eq.0.and.tblm(4,iorb).eq.1) then
176 IF(cros(iorb,k).EQ.1.AND.inslab(iorb).EQ.iorb) THEN
208 CALL setint(w(1,lam,iorb),cix(1,lam,iorb),dix(1,lam,iorb), &
218 ci(iorb,lam)=int1d(w(1,lam,iorb), &
220 di(iorb,lam)=int1d(w(1,lam,iorb), &
255 f1(lam,iorb)=-CONJG(ci(iorb,lam))*zk2(lam)
256 f2(lam,iorb)=-CONJG(di(iorb,lam))*zk2(lam)
378 intw1(iorb,n) = intw1(iorb,n) + xmat(n2d+lam,n)*ci(iorb,lam)
379 intw1(iorb,n2d+n) = intw1(iorb,n2d+n) + &
382 intw1(iorb,n)=intw1(iorb,n)+di(iorb,n)
[all …]
H A Dtransmit.f9096 do iorb=1, norbs
118 zps(iorb,iorb1)=zpseus(1,iorb,iorb1)-eryd*zpseus(2,iorb,iorb1)
141 do iorb=1, norbs*npol
143 amat(ig,2*n2d+iorb)=funl0(ig, iorb)
144 amat(ig+n2d,2*n2d+iorb)=fundl0(ig, iorb)
145 amat(ig+2*n2d,2*n2d+iorb)=funl1(ig, iorb)
146 amat(ig+3*n2d,2*n2d+iorb)=fundl1(ig, iorb)
167 amat(4*n2d+iorb,n)=amat(4*n2d+iorb,n)- &
170 amat(4*n2d+iorb,n)=amat(4*n2d+iorb,n)- &
178 amat(4*n2d+iorb,2*n2d+iorb1)=amat(4*n2d+iorb,2*n2d+iorb1)- &
[all …]
H A Dscat_states_plot.f90293 iorb = 0
295 iorb = iorb + 1
299 ind(iat) = iorb
327 vec1(iorb)=vec1(iorb)+ &
331 vec1(iorb)=vec1(iorb)+ &
338 vec1(npol*(norb-nocros)+iorb) = korbr(iorb,ichan1)
352 vec1(iorb) = korbl(iorb,ichan1)
358 vec1(iorb)=vec1(iorb) + korbl(iorb,n2d+npol*nocros+ig)*&
366 vec1(iorb)=vec1(iorb) + korbl(iorb,ig)*&
447 iorb = iorb + (norb-nocros)*npol
[all …]
H A Dinit_orbitals.f90202 do iorb=1,lnocros
235 do iorb = 1, norb
236 taunew(3,iorb) = taunew(3,iorb) - bd1
244 do iorb=1, norb
245 ledge = taunew(3,iorb)-taunew(4,iorb)
246 redge = taunew(3,iorb)+taunew(4,iorb)
249 cros(iorb,k)=0
251 cros(iorb,k)=1
272 nt = tblm(1,iorb)
273 ib = tblm(2,iorb)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mrpt/fci/
H A Dfci_ograph.F24 do 10 iorb = 1,nactiv
26 if (kwt(irow,iorb).gt.0) then
30 karc(k,irow,iorb) = krow
31 kwt(krow,iorb+1) = kwt(krow,iorb+1) +
32 & kwt(irow,iorb)
45 do 50 iorb = nactiv,1,-1
54 karc(k,irow,iorb) = 0
65 do 80 iorb = nactiv+1,2,-1
67 if(kwt(irow,iorb).gt.0) then
88 do 110 iorb = 1,nactiv+1
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mrpt/fci/
H A Dfci_ograph.F24 do 10 iorb = 1,nactiv
26 if (kwt(irow,iorb).gt.0) then
30 karc(k,irow,iorb) = krow
31 kwt(krow,iorb+1) = kwt(krow,iorb+1) +
32 & kwt(irow,iorb)
45 do 50 iorb = nactiv,1,-1
54 karc(k,irow,iorb) = 0
65 do 80 iorb = nactiv+1,2,-1
67 if(kwt(irow,iorb).gt.0) then
88 do 110 iorb = 1,nactiv+1
[all …]
/dports/science/madness/madness-ebb3fd7/src/apps/moldft/fci/
H A Dfci_ograph.F24 do 10 iorb = 1,nactiv
26 if (kwt(irow,iorb).gt.0) then
31 kwt(krow,iorb+1) = kwt(krow,iorb+1) +
32 & kwt(irow,iorb)
45 do 50 iorb = nactiv,1,-1
54 karc(k,irow,iorb) = 0
65 do 80 iorb = nactiv+1,2,-1
67 if(kwt(irow,iorb).gt.0) then
88 do 110 iorb = 1,nactiv+1
89 ir = min(2*(iorb-1),nelec) + 1
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/
H A DBandInfo.cpp28 int iorb = 0; in selectBands() local
36 ++iorb; in selectBands()
37 } while (iorb < N); in selectBands()
39 if (iorb >= N) in selectBands()
45 FirstBand = iorb; in selectBands()
47 while (iorb < N) in selectBands()
53 ++iorb; in selectBands()
72 int iorb = 0; in selectBands() local
80 ++iorb; in selectBands()
83 if (iorb >= N) in selectBands()
[all …]
H A DEinsplineSetBuilderReadBands_ESHDF.cpp60 for (int iorb=0; iorb<N; iorb++)
71 …iorb, num, ti, bi, e, orbitalSet->kPoints[iorb][0], orbitalSet->kPoints[iorb][1], orbitalSet->kPoi…
162 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
205 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
229 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
342 for (int iorb=0; iorb<N; iorb++)
462 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
482 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
506 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
537 for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
[all …]
H A DSPOSetScanner.h176 for (int iorb = 0; iorb < OrbitalSize; iorb++) in scan_path() local
178 SPO_v_avg[iorb] += myfabs(SPO_v[iorb]); in scan_path()
179 SPO_g_avg[iorb] += myfabs(SPO_g[iorb]); in scan_path()
180 SPO_l_avg[iorb] += myfabs(SPO_l[iorb]); in scan_path()
181 output_v << SPO_v[iorb] << " "; in scan_path()
182 output_g << SPO_g[iorb][0] << " " << SPO_g[iorb][1] << " " << SPO_g[iorb][2] << " "; in scan_path()
183 output_l << SPO_l[iorb] << " "; in scan_path()
197 for (int iorb = 0; iorb < OrbitalSize; iorb++) in scan_path() local
198 output_report << "\t" << iorb << " " << std::scientific in scan_path()
199 << SPO_v_avg[iorb] * static_cast<RealType>(1.0 / nknots) << " " in scan_path()
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/
H A Ddft_frac_mo_so.F34 integer i,ispin,iorb,iorb1,ntot_occ,nbf_ao
91 iorb=ispin
93 call ga_scale_patch(g_moso_tmp(1),1,nbf,iorb,iorb,
94 & dbl_mb(k_occ+iorb-1))
95 call ga_scale_patch(g_moso_tmp(2),1,nbf,iorb,iorb,
97 focc(iorb)=dbl_mb(k_occ+iorb-1)*dbl_mb(k_occ+iorb-1) ! update occ
98 iorb=iorb+2
103 iorb=2*nfocc_in(ind_min)+1
104 iorb1=iorb
112 focc(iorb1)=dbl_mb(k_occ+iorb-1)*dbl_mb(k_occ+iorb-1) ! update occ -unpaired electron
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/
H A Ddft_frac_mo_so.F34 integer i,ispin,iorb,iorb1,ntot_occ,nbf_ao
91 iorb=ispin
93 call ga_scale_patch(g_moso_tmp(1),1,nbf,iorb,iorb,
94 & dbl_mb(k_occ+iorb-1))
95 call ga_scale_patch(g_moso_tmp(2),1,nbf,iorb,iorb,
97 focc(iorb)=dbl_mb(k_occ+iorb-1)*dbl_mb(k_occ+iorb-1) ! update occ
98 iorb=iorb+2
103 iorb=2*nfocc_in(ind_min)+1
104 iorb1=iorb
112 focc(iorb1)=dbl_mb(k_occ+iorb-1)*dbl_mb(k_occ+iorb-1) ! update occ -unpaired electron
[all …]
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A DCDA.f90520 tmpval=occCDA(iorb,0)*occfac*coFO(iA,iorb)*coFO(iB,iorb)*FOovlpmat(iA,iB)
525 rterm(iorb)=rterm(iorb)+tmpval2
529 …write(iout,"(i8,5f12.6)") iorb,occCDA(iorb,0),dterm(iorb),bterm(iorb),dterm(iorb)-bterm(iorb),rter…
532 …write(iout,"(i8,5f12.6)") iorb,occCDA(iorb,0),dterm(iorb),bterm(iorb),dterm(iorb)-bterm(iorb),rter…
561 … tmpval=occCDAb(iorb,0)*occfac*coFOb(iA,iorb)*coFOb(iB,iorb)*FOovlpmatb(iA,iB)
565 rtermb(iorb)=rtermb(iorb)+tmpval
569 …write(iout,"(i8,5f12.6)") iorb,occCDAb(iorb,0),dtermb(iorb),btermb(iorb),dtermb(iorb)-btermb(iorb)…
572 …write(iout,"(i8,5f12.6)") iorb,occCDAb(iorb,0),dtermb(iorb),btermb(iorb),dtermb(iorb)-btermb(iorb)…
699 else if (iorb<0.or.iorb>nmo) then
981 if (iorb<0.or.iorb>nmo) then
[all …]
/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A DFrame.cpp1031 for (iorb=0; iorb<NumNOrbs; iorb++) OccNums[iorb] = 0.0; in ParseGAMESSMCSCFVectors()
1035 iorb=0; in ParseGAMESSMCSCFVectors()
1198 for (iorb=0; iorb<NumNOrbs; iorb++) OccNums[iorb] = 0.0; in ParseGAMESSMCSCFDiabaticVectors()
1202 iorb=0; in ParseGAMESSMCSCFDiabaticVectors()
1341 if ((iorb+jorb)>0) lEnergy[iorb+jorb] = lEnergy[iorb+jorb-1]; in ParseGAMESSEigenVectors()
1344 lEnergy[iorb+jorb] = lEnergy[iorb+jorb-1]; in ParseGAMESSEigenVectors()
1416 if ((iorb+jorb)>0) lEnergy[iorb+jorb] = lEnergy[iorb+jorb-1]; in ParseGAMESSEigenVectors()
1796 iorb=0; in ParseUHFNOs()
1890 iorb=0; in ParseTDDFTNOs()
2082 iorb=0; in ParseGVBGIOrbitals()
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/selci/
H A Dconf.F595 call ifill(norbs-iorb,-1,iocc(iorb+1),1)
599 40 iocc(iorb) = iocc(iorb) + 1
601 nsstak(iorb) = nsstak(iorb-1) + 1
603 nsstak(iorb) = nsstak(iorb-1)
605 nstak(iorb) = nstak(iorb-1) + iocc(iorb)
607 iorb = iorb - 1
614 $ abs(iocc(iorb)-ioccrf(iorb,iref))
622 iorb = iorb - 1
627 iorb = iorb - 1
648 iorb = iorb - 1
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/selci/
H A Dconf.F596 call ifill(norbs-iorb,-1,iocc(iorb+1),1)
600 40 iocc(iorb) = iocc(iorb) + 1
602 nsstak(iorb) = nsstak(iorb-1) + 1
604 nsstak(iorb) = nsstak(iorb-1)
606 nstak(iorb) = nstak(iorb-1) + iocc(iorb)
608 iorb = iorb - 1
615 $ abs(iocc(iorb)-ioccrf(iorb,iref))
623 iorb = iorb - 1
628 iorb = iorb - 1
649 iorb = iorb - 1
[all …]
/dports/science/octopus/octopus-10.5/src/basis_set/
H A Dorbitalset_inc.F90219 do iorb = 1, os%norbs
225 do iorb = 1, os%norbs
236 do iorb = 1, os%norbs
307 do iorb = 1, os%norbs
329 do iorb = 1, os%norbs
379 do iorb = 1, os%norbs
390 psib%X(ff_pack)(ist,ip) + weight(iorb,ist)*os%X(orb)(ip,idim1,iorb)
392 psib%X(ff_pack)(ist+1,ip) + weight(iorb,ist+1)*os%X(orb)(ip,idim2,iorb)
394 psib%X(ff_pack)(ist+2,ip) + weight(iorb,ist+2)*os%X(orb)(ip,idim3,iorb)
396 psib%X(ff_pack)(ist+3,ip) + weight(iorb,ist+3)*os%X(orb)(ip,idim4,iorb)
[all …]
H A Dorbitalbasis_inc.F9031 integer :: ia, iorb, norb, offset, ios, idim local
80 do iorb = 1, species_niwfs(geo%atom(ia)%species)
263 do iorb = 1, os%norbs
271 os%X(orb)(1:os%sphere%np,idim,iorb) = &
336 do iorb = 1, this%orbsets(ios)%norbs
338 this%global2os(2,offset) = iorb
339 this%os2global(ios, iorb) = offset
360 integer :: ios, iorb, offset local
413 do iorb = 1, this%orbsets(ios)%norbs
415 this%global2os(2,offset) = iorb
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/gw/Transfer/
H A Dmkxclda.f9081 do iorb=1,nlmn(itpaw)
82 nn=iorbno(itpaw,iorb)
83 ll=llorb(itpaw,iorb)
84 mm=mmorb(itpaw,iorb)
117 do iorb=1,nlmn(itpaw)
118 nn=iorbno(itpaw,iorb)
119 ll=llorb(itpaw,iorb)
120 mm=mmorb(itpaw,iorb)
152 do iorb=1,nlmn(itpaw)
154 ll=llorb(itpaw,iorb)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/gw/Transfer/
H A Dmkxclda.f9081 do iorb=1,nlmn(itpaw)
82 nn=iorbno(itpaw,iorb)
83 ll=llorb(itpaw,iorb)
84 mm=mmorb(itpaw,iorb)
117 do iorb=1,nlmn(itpaw)
118 nn=iorbno(itpaw,iorb)
119 ll=llorb(itpaw,iorb)
120 mm=mmorb(itpaw,iorb)
152 do iorb=1,nlmn(itpaw)
154 ll=llorb(itpaw,iorb)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/
H A Ddft_frac_mo.F33 integer i,ispin,iorb,iorb1,ntot_occ,nbf_ao,ind_min,ind_max
88 iorb=ispin
90 focc(iorb1)=dbl_mb(k_occ+iorb-1)*dbl_mb(k_occ+iorb-1)
91 iorb=iorb+2
96 iorb =2*nfocc_in(ind_min)+1
104 focc(iorb1)=dbl_mb(k_occ+iorb-1)*dbl_mb(k_occ+iorb-1)
105 iorb=iorb+1

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