/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_2el_X_eg.F | 27 subroutine wfn1_nxt_2el_X_eg(nbf,nea,neb,pow,erix,occa,occb,da,db, argument 43 double precision occb(nbf) !< [Scratch] The beta occupation 87 call dfill(nbf,0.0d0,occb,1) 95 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 100 occb(ii) = occb(ii)**pow 110 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 137 dnb(ia,ii) = dnb(ia,ii) - 2*fb(ia,ib)*nb(ib,ii)*occb(ii) 156 call dfill(nbf,0.0d0,occb,1) 164 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 169 occb(ii) = pow*(occb(ii)**(pow-1.0d0)) [all …]
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H A D | wfn1_nxt_2el_C_eg.F | 21 subroutine wfn1_nxt_2el_C_eg(nbf,nea,neb,eri,occa,occb,da,db, argument 34 double precision occb(nbf) !< [Scratch] The beta occupation 76 call dfill(nbf,0.0d0,occb,1) 84 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 95 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 125 dnb(ia,ii) = dnb(ia,ii) + 2*fb(ia,ib)*nb(ib,ii)*occb(ii) 126 dnb(ia,ii) = dnb(ia,ii) + fa(ia,ib)*nb(ib,ii)*occb(ii) 134 call dfill(nbf,0.0d0,occb,1) 140 occb(ii) = occb(ii) + nb(ia,ii)*(2*fb(ia,ib))*nb(ib,ii) 141 occb(ii) = occb(ii) + nb(ia,ii)*( fa(ia,ib))*nb(ib,ii) [all …]
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H A D | wfn1_nxt2_2el_n_X_ef.F | 80 + ov,ov12,ovm12,occa,occb,dfa,dfb,da,db, 100 double precision occb(nbf) !< [Scratch] The beta occupation 155 call dfill(nbf,0.0d0,occb,1) 163 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 174 occb(ii) = occb(ii)**powr 184 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 208 call dfill(nbf,0.0d0,occb,1) 216 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 231 if (occb(ii).gt.0.0d0) then 232 dfb(ii) = powr*(occb(ii)**(powr-1.0d0)) [all …]
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H A D | wfn1_nxt_1el_eg.F | 65 subroutine wfn1_nxt_1el_eg(nbf,nea,neb,h1,occa,occb,da,db, argument 84 double precision occb(nbf) !< [Scratch] The beta occupation 129 occb(ii) = 0.0d0 138 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 149 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 168 dnb(ia,ii) = dnb(ia,ii) + 2*h1(ia,ib)*nb(ib,ii)*occb(ii) 176 call dfill(nbf,0.0d0,occb,1) 181 occb(ii) = occb(ii) + nb(ia,ii)*(h1(ia,ib))*nb(ib,ii) 192 dob(ii,ir) = dob(ii,ir) + 2*occb(ii)*ob(ii,ir)
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H A D | wfn1_nxt2_2el_X_ef.F | 77 + occa,occb,da,db,oa,na,ca,ob,nb,cb,fa,fb,E2elX, 96 double precision occb(nbf) !< [Scratch] The beta occupation 143 call dfill(nbf,0.0d0,occb,1) 151 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 156 occb(ii) = occb(ii)**pow 166 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 189 call dfill(nbf,0.0d0,occb,1) 197 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 208 + + nb(ia,ii)*nb(ib,ii)*occb(ii)
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H A D | wfn1_nxt_print_occ.F | 9 subroutine wfn1_nxt_print_occ(nea,neb,state,nbf,occa,occb) argument 20 double precision occb(nbf) !< [Scratch] The beta occupation 26 call dfill(nbf,0.0d0,occb,1) 33 occb(ii) = occb(ii) 42 write(*,'(i4,2f14.8)')ii,occa(ii),occb(ii)
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H A D | wfn1_nxt2_print_occ.F | 9 subroutine wfn1_nxt2_print_occ(nea,neb,state,nbf,occa,occb) argument 20 double precision occb(nbf) !< [Scratch] The beta occupation 26 call dfill(nbf,0.0d0,occb,1) 34 occb(ii) = occb(ii) 44 write(*,'(i4,2f14.8)')ii,occa(ii),occb(ii)
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H A D | wfn1_occ.F | 10 subroutine wfn1_occ(nbf,nea,neb,r_ofa,r_ofb,occa,occb, argument 23 double precision occb(nbf) !< [Input] The actual occupation 57 En = En + (v1(ii)-occb(ii))**2 69 subroutine wfn1_print_occ(nbf,nea,neb,r_ofa,r_ofb,occa,occb,En,v1) argument 81 double precision occb(nbf) !< [Input] The actual occupation 115 write(*,'(1x,i5,2(2x,f12.4))')ii,occb(ii),v1(ii) 117 En = En + (v1(ii)-occb(ii))**2
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H A D | wfn1_nxt2_1el_ef.F | 65 subroutine wfn1_nxt2_1el_ef(nbf,nea,neb,h1,occa,occb,da,db, argument 84 double precision occb(nbf) !< [Scratch] The beta occupation 129 occb(ii) = 0.0d0 138 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 149 + + nb(ia,ii)*nb(ib,ii)*occb(ii)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_2el_X_eg.F | 27 subroutine wfn1_nxt_2el_X_eg(nbf,nea,neb,pow,erix,occa,occb,da,db, argument 43 double precision occb(nbf) !< [Scratch] The beta occupation 87 call dfill(nbf,0.0d0,occb,1) 95 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 100 occb(ii) = occb(ii)**pow 110 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 137 dnb(ia,ii) = dnb(ia,ii) - 2*fb(ia,ib)*nb(ib,ii)*occb(ii) 156 call dfill(nbf,0.0d0,occb,1) 164 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 169 occb(ii) = pow*(occb(ii)**(pow-1.0d0)) [all …]
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H A D | wfn1_nxt_2el_C_eg.F | 21 subroutine wfn1_nxt_2el_C_eg(nbf,nea,neb,eri,occa,occb,da,db, argument 34 double precision occb(nbf) !< [Scratch] The beta occupation 76 call dfill(nbf,0.0d0,occb,1) 84 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 95 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 125 dnb(ia,ii) = dnb(ia,ii) + 2*fb(ia,ib)*nb(ib,ii)*occb(ii) 126 dnb(ia,ii) = dnb(ia,ii) + fa(ia,ib)*nb(ib,ii)*occb(ii) 134 call dfill(nbf,0.0d0,occb,1) 140 occb(ii) = occb(ii) + nb(ia,ii)*(2*fb(ia,ib))*nb(ib,ii) 141 occb(ii) = occb(ii) + nb(ia,ii)*( fa(ia,ib))*nb(ib,ii) [all …]
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H A D | wfn1_nxt2_2el_n_X_ef.F | 80 + ov,ov12,ovm12,occa,occb,dfa,dfb,da,db, 100 double precision occb(nbf) !< [Scratch] The beta occupation 155 call dfill(nbf,0.0d0,occb,1) 163 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 174 occb(ii) = occb(ii)**powr 184 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 208 call dfill(nbf,0.0d0,occb,1) 216 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 231 if (occb(ii).gt.0.0d0) then 232 dfb(ii) = powr*(occb(ii)**(powr-1.0d0)) [all …]
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H A D | wfn1_nxt_1el_eg.F | 65 subroutine wfn1_nxt_1el_eg(nbf,nea,neb,h1,occa,occb,da,db, argument 84 double precision occb(nbf) !< [Scratch] The beta occupation 129 occb(ii) = 0.0d0 138 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir) 149 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 168 dnb(ia,ii) = dnb(ia,ii) + 2*h1(ia,ib)*nb(ib,ii)*occb(ii) 176 call dfill(nbf,0.0d0,occb,1) 181 occb(ii) = occb(ii) + nb(ia,ii)*(h1(ia,ib))*nb(ib,ii) 192 dob(ii,ir) = dob(ii,ir) + 2*occb(ii)*ob(ii,ir)
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H A D | wfn1_nxt2_2el_X_ef.F | 77 + occa,occb,da,db,oa,na,ca,ob,nb,cb,fa,fb,E2elX, 96 double precision occb(nbf) !< [Scratch] The beta occupation 143 call dfill(nbf,0.0d0,occb,1) 151 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 156 occb(ii) = occb(ii)**pow 166 + + nb(ia,ii)*nb(ib,ii)*occb(ii) 189 call dfill(nbf,0.0d0,occb,1) 197 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 208 + + nb(ia,ii)*nb(ib,ii)*occb(ii)
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H A D | wfn1_nxt_print_occ.F | 9 subroutine wfn1_nxt_print_occ(nea,neb,state,nbf,occa,occb) argument 20 double precision occb(nbf) !< [Scratch] The beta occupation 26 call dfill(nbf,0.0d0,occb,1) 33 occb(ii) = occb(ii) 42 write(*,'(i4,2f14.8)')ii,occa(ii),occb(ii)
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H A D | wfn1_nxt2_print_occ.F | 9 subroutine wfn1_nxt2_print_occ(nea,neb,state,nbf,occa,occb) argument 20 double precision occb(nbf) !< [Scratch] The beta occupation 26 call dfill(nbf,0.0d0,occb,1) 34 occb(ii) = occb(ii) 44 write(*,'(i4,2f14.8)')ii,occa(ii),occb(ii)
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H A D | wfn1_occ.F | 10 subroutine wfn1_occ(nbf,nea,neb,r_ofa,r_ofb,occa,occb, argument 23 double precision occb(nbf) !< [Input] The actual occupation 57 En = En + (v1(ii)-occb(ii))**2 69 subroutine wfn1_print_occ(nbf,nea,neb,r_ofa,r_ofb,occa,occb,En,v1) argument 81 double precision occb(nbf) !< [Input] The actual occupation 115 write(*,'(1x,i5,2(2x,f12.4))')ii,occb(ii),v1(ii) 117 En = En + (v1(ii)-occb(ii))**2
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H A D | wfn1_nxt2_1el_ef.F | 65 subroutine wfn1_nxt2_1el_ef(nbf,nea,neb,h1,occa,occb,da,db, argument 84 double precision occb(nbf) !< [Scratch] The beta occupation 129 occb(ii) = 0.0d0 138 occb(ii) = occb(ii) + ob(ii,ir)*ob(ii,ir)*cb(ir) 149 + + nb(ia,ii)*nb(ib,ii)*occb(ii)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
H A D | rjhtrans.F | 380 occb = nbeta 421 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 455 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 486 $ occb, occb, virtb, virtb, 489 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 491 call rjh_integ_write(dbl_mb(k_full), occb, occb, virtb, virtb, 523 $ occb, occb, virtb, virtb, 526 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 529 $ occb, occb, virtb, virtb, 530 $ evals(1,2), evals(1,2), evals(occb+1,2), evals(occb+1,2)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
H A D | rjhtrans.F | 380 occb = nbeta 421 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 455 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 486 $ occb, occb, virtb, virtb, 489 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 491 call rjh_integ_write(dbl_mb(k_full), occb, occb, virtb, virtb, 523 $ occb, occb, virtb, virtb, 526 $ mos_t(occb+1,1,2), mos_t(occb+1,1,2), 529 $ occb, occb, virtb, virtb, 530 $ evals(1,2), evals(1,2), evals(occb+1,2), evals(occb+1,2)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/ |
H A D | wfn1_print_occ.F | 3 subroutine wfn1_print_occ(nmo,occa,occb) argument 14 double precision, intent(in) :: occb(nmo) ! b-occupation numbers 31 if (occa(ii)+occb(ii).gt.2.0d0-tol) ilo = ii 32 if (occa(nmo-ii+1)+occb(nmo-ii+1).lt.tol) ihi = nmo-ii+1 40 write(LuOut,'(i6,2f9.4)')ii,occa(ii),occb(ii)
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H A D | wfn1_print_analysis.F | 19 double precision, allocatable :: occa(:), occb(:) local 35 allocate(occa(1:wfn1_param%nmo),occb(1:wfn1_param%nmo)) 44 & wfn1_wave%icnfb,wfn1_wave%dcntb,occb) 46 call wfn1_print_occ(wfn1_param%nmo,occa,occb) 82 & irrep,.true.,occb) 84 deallocate(occa,occb)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/ |
H A D | wfn1_print_occ.F | 3 subroutine wfn1_print_occ(nmo,occa,occb) argument 14 double precision, intent(in) :: occb(nmo) ! b-occupation numbers 31 if (occa(ii)+occb(ii).gt.2.0d0-tol) ilo = ii 32 if (occa(nmo-ii+1)+occb(nmo-ii+1).lt.tol) ihi = nmo-ii+1 40 write(LuOut,'(i6,2f9.4)')ii,occa(ii),occb(ii)
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H A D | wfn1_print_analysis.F | 19 double precision, allocatable :: occa(:), occb(:) 35 allocate(occa(1:wfn1_param%nmo),occb(1:wfn1_param%nmo)) 44 & wfn1_wave%icnfb,wfn1_wave%dcntb,occb) 46 call wfn1_print_occ(wfn1_param%nmo,occa,occb) 82 & irrep,.true.,occb) 84 deallocate(occa,occb)
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/05-N2_phmsd/ |
H A D | scf.py | 34 ci, occa, occb = zip(*fci.addons.large_ci(mc.ci, M, (nalpha,nbeta), 39 occb = [numpy.array(core + [o + mc.ncore for o in ob]) for ob in occb] 56 write_qmcpack_wfn('afqmc.h5', (ci, occa, occb), uhf, mol.nelec, nmo) 67 occb = fh5['occb'][:] 69 write_qmcpack_wfn('afqmc.h5', (ci, occa, occb), uhf, (7,7), 28)
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