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Searched refs:occb (Results 1 – 25 of 143) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_2el_X_eg.F27 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 …]
H A Dwfn1_nxt_2el_C_eg.F21 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 …]
H A Dwfn1_nxt2_2el_n_X_ef.F80 + 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 …]
H A Dwfn1_nxt_1el_eg.F65 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)
H A Dwfn1_nxt2_2el_X_ef.F77 + 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)
H A Dwfn1_nxt_print_occ.F9 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)
H A Dwfn1_nxt2_print_occ.F9 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)
H A Dwfn1_occ.F10 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
H A Dwfn1_nxt2_1el_ef.F65 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_2el_X_eg.F27 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 …]
H A Dwfn1_nxt_2el_C_eg.F21 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 …]
H A Dwfn1_nxt2_2el_n_X_ef.F80 + 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 …]
H A Dwfn1_nxt_1el_eg.F65 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)
H A Dwfn1_nxt2_2el_X_ef.F77 + 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)
H A Dwfn1_nxt_print_occ.F9 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)
H A Dwfn1_nxt2_print_occ.F9 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)
H A Dwfn1_occ.F10 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
H A Dwfn1_nxt2_1el_ef.F65 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Drjhtrans.F380 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Drjhtrans.F380 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/
H A Dwfn1_print_occ.F3 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)
H A Dwfn1_print_analysis.F19 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/
H A Dwfn1_print_occ.F3 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)
H A Dwfn1_print_analysis.F19 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)
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/05-N2_phmsd/
H A Dscf.py34 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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