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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dfock_2e_lab.F1709 fock(ij) = fock(ij) + gj*dens(lk)
1710 fock(lk) = fock(lk) + gj*dens(ij)
1717 fock(ik) = fock(ik) + gk*dens(lj)
1718 fock(li) = fock(li) + gk*dens(jk)
1719 fock(jk) = fock(jk) + gk*dens(li)
1720 fock(lj) = fock(lj) + gk*dens(ik)
2125 fock(ij) = fock(ij) + gj*dens(lk)
2126 fock(lk) = fock(lk) + gj*dens(ij)
2127 fock(ik) = fock(ik) + gk*dens(lj)
2128 fock(li) = fock(li) + gk*dens(jk)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dfock_2e_lab.F1709 fock(ij) = fock(ij) + gj*dens(lk)
1710 fock(lk) = fock(lk) + gj*dens(ij)
1717 fock(ik) = fock(ik) + gk*dens(lj)
1718 fock(li) = fock(li) + gk*dens(jk)
1719 fock(jk) = fock(jk) + gk*dens(li)
1720 fock(lj) = fock(lj) + gk*dens(ik)
2125 fock(ij) = fock(ij) + gj*dens(lk)
2126 fock(lk) = fock(lk) + gj*dens(ij)
2127 fock(ik) = fock(ik) + gk*dens(lj)
2128 fock(li) = fock(li) + gk*dens(jk)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt2_residual.F26 subroutine wfn1_nxt2_residual(nbf,fock,res) argument
30 double precision fock(nbf,nbf) !< [Input] The Fock matrix
38 ej = fock(j,j)
40 res(i,j) = ddot(nbf,fock(1,i),1,fock(1,j),1)
41 ei = fock(i,i)
42 res(i,j) = res(i,j) - (ei+ej)*fock(i,j)
54 subroutine wfn1_nxt2_fr(nea,neb,nbf,fock,res) argument
68 call wfn1_nxt2_residual(nbf,fock(wfn1_nxt_aocc()),
86 call wfn1_nxt2_residual(nbf,fock(wfn1_nxt_bocc()),
104 call wfn1_nxt2_residual(nbf,fock(wfn1_nxt_anat()),
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt2_residual.F26 subroutine wfn1_nxt2_residual(nbf,fock,res) argument
30 double precision fock(nbf,nbf) !< [Input] The Fock matrix
38 ej = fock(j,j)
40 res(i,j) = ddot(nbf,fock(1,i),1,fock(1,j),1)
41 ei = fock(i,i)
42 res(i,j) = res(i,j) - (ei+ej)*fock(i,j)
54 subroutine wfn1_nxt2_fr(nea,neb,nbf,fock,res) argument
68 call wfn1_nxt2_residual(nbf,fock(wfn1_nxt_aocc()),
86 call wfn1_nxt2_residual(nbf,fock(wfn1_nxt_bocc()),
104 call wfn1_nxt2_residual(nbf,fock(wfn1_nxt_anat()),
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/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/
H A Dpyscf_utils.py33 assert(fock is not None)
100 assert len(fock.shape) == 3
101 assert fock.shape[0] == 2
102 assert fock.shape[1] == nao
103 fock = fock.reshape((2,1,fock.shape[1],fock.shape[2]))
109 assert len(fock.shape) == 2
110 assert fock.shape[0] == nao
111 fock = fock.reshape((1,1)+fock.shape)
113 if len(fock.shape) == 3:
114 fock = fock.reshape((1,)+fock.shape)
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/dports/devel/ga/ga-5.8/global/examples/scf/
H A Dinteg.F72 dimension fock(*), dens(*), iky(*)
85 aij = g4*dens(kl)+fock(ij)
86 fock(kl) = g4*dens(ij)+fock(kl)
87 fock(ij) = aij
91 ajk = fock(jk) - gil*dens(il)
92 ail = fock(il) - gil*dens(jk)
93 aik = fock(ik) - gg*dens(jl)
94 fock(jl) = fock(jl) - gg*dens(ik)
95 fock(jk) = ajk
96 fock(il) = ail
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/dports/devel/ga/ga-5.8/tcgmsg/examples/
H A Dinteg.f69 dimension fock(*), dens(*), iky(*)
82 aij = g4*dens(kl)+fock(ij)
83 fock(kl) = g4*dens(ij)+fock(kl)
84 fock(ij) = aij
88 ajk = fock(jk) - gil*dens(il)
89 ail = fock(il) - gil*dens(jk)
90 aik = fock(ik) - gg*dens(jl)
91 fock(jl) = fock(jl) - gg*dens(ik)
92 fock(jk) = ajk
93 fock(il) = ail
[all …]
H A Dscf.f6 dimension orbs(nbfn*nbfn), dens(nnbfn), fock(nnbfn),
40 call oneel(dens, work, schwmax, fock, eone)
47 call twoel(dens, work, schwmax, fock, etwo)
49 call dgop(3, fock, nnbfn, '+')
286 call dfill(nnbfn, 0.0d0, fock, 1)
293 eone = ddot(nnbfn, fock, 1, dens, 1)
375 etwo = ddot(nnbfn, fock, 1, dens, 1)
478 call zsqua(nbfn, fock, work)
483 call zfold(nbfn, fock, work)
490 tester = max(tester, abs(fock(iky(i)+j)))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Drohf.py115 fock = fock + fock.conj().T
116 fock = lib.tag_array(fock, focka=focka, fockb=fockb)
117 return fock
210 focka = fock.focka
211 fockb = fock.fockb
212 elif isinstance(fock, (tuple, list)) or getattr(fock, 'ndim', None) == 3:
213 focka, fockb = fock
215 focka = fockb = fock
301 fa, fb = fock.focka, fock.fockb
379 def eig(self, fock, s): argument
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/
H A Dchempot.py30 def _objective(x, se, fock, nelec, occupancy=2, buf=None): argument
34 w, v = se.eig(fock, chempot=x, out=buf)
42 def _gradient(x, se, fock, nelec, occupancy=2, buf=None): argument
46 w, v = se.eig(fock, chempot=x, out=buf)
66 def binsearch_chempot(fock, nphys, nelec, occupancy=2): argument
91 if isinstance(fock, tuple):
92 w, v = fock
94 w, v = np.linalg.eigh(fock)
153 dtype = np.result_type(se.energy.dtype, se.coupling.dtype, fock.dtype)
155 fargs = (se, fock, nelec, occupancy, buf)
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/dports/science/bagel/bagel-1.2.2/src/scf/ks/
H A Dks.cc48 shared_ptr<Matrix> fock; in compute() local
54 …fock = make_shared<Fock<1>>(geom_, hcore_, aodensity_, coeff_->slice(0, nocc_), false /*store*/, t… in compute()
61 energy_ = 0.5*((*hcore_+ *fock) * *aodensity_).trace() + exc + geom_->nuclear_repulsion(); in compute()
63 *fock += *xc; in compute()
65 …auto error_vector = make_shared<const Matrix>(*fock**aodensity_**overlap_ - *overlap_**aodensity_*… in compute()
81 fock = diis.extrapolate({fock, error_vector}); in compute()
84 auto intermediate = make_shared<Matrix>(*tildex_ % *fock * *tildex_); in compute()
/dports/science/libint2/libint-2.7.1/export/
H A DMakefile75 $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock
76 …TALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock.cc $(TOPDIR)/$(EXPORTDIR)/tests/hartree-f…
77 …ALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock++.cc $(TOPDIR)/$(EXPORTDIR)/tests/hartree-…
78 …ALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/h2o.xyz $(TOPDIR)/$(EXPORTDIR)/tests/hartree…
79 … $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/h2o_rotated.xyz $(TOPDIR)/$(EXPORTDIR)/tests/har…
80 …IBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock-validate.py $(TOPDIR)/$(EXPORTDIR)/tests/hartr…
81 …BOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock++-validate.py $(TOPDIR)/$(EXPORTDIR)/tests/hart…
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_un/
H A Dstatistics16 cpu-time for fock matrix construction : 0.150 s
33 last fock matrix construction : 0.209 s
39 cpu-time for fock matrix construction : 0.085 s
54 last fock matrix construction : 0.296 s
60 cpu-time for fock matrix construction : 0.086 s
75 last fock matrix construction : 0.385 s
81 cpu-time for fock matrix construction : 0.088 s
96 last fock matrix construction : 0.476 s
102 cpu-time for fock matrix construction : 0.089 s
117 last fock matrix construction : 0.570 s
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dkrohf.py117 fock_kpts.append(fock + fock.conj().T)
229 if fock is None:
231 fock = mf.get_fock(dm=dm)
249 fa, fb = fock.focka[k], fock.fockb[k]
377 if fock is None:
382 focka = fock.focka
383 fockb = fock.fockb
385 focka, fockb = fock
387 focka = fockb = fock
398 def eig(self, fock, s): argument
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/u_sodft/
H A Du_sodft.nw94 set fock:replicated t
109 set fock:replicated t
125 set fock:replicated f
140 set fock:replicated f
158 set fock:replicated t
173 set fock:replicated t
189 set fock:replicated f
204 set fock:replicated f
222 set fock:replicated t
239 set fock:replicated f
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/u_sodft/
H A Du_sodft.nw94 set fock:replicated t
109 set fock:replicated t
125 set fock:replicated f
140 set fock:replicated f
158 set fock:replicated t
173 set fock:replicated t
189 set fock:replicated f
204 set fock:replicated f
222 set fock:replicated t
239 set fock:replicated f
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_trip/
H A Dstatistics16 cpu-time for fock matrix construction : 0.071 s
33 last fock matrix construction : 0.093 s
39 cpu-time for fock matrix construction : 0.045 s
54 last fock matrix construction : 0.140 s
60 cpu-time for fock matrix construction : 0.047 s
75 last fock matrix construction : 0.188 s
81 cpu-time for fock matrix construction : 0.048 s
96 last fock matrix construction : 0.238 s
102 cpu-time for fock matrix construction : 0.048 s
117 last fock matrix construction : 0.289 s
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/dports/science/octopus/octopus-10.5/testsuite/finite_systems_2d/
H A DMakefile.am29 02-fock-darwin.01-ground_state.inp \
30 02-fock-darwin.02-ground_state.inp \
31 02-fock-darwin.03-ground_state.inp \
32 02-fock-darwin.04-ground_state.inp \
33 02-fock-darwin.test \
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD/
H A Dstatistics20 cpu-time for fock matrix construction : 0.017 s
43 last fock matrix construction : 0.003 s
52 cpu-time for fock matrix construction : 0.016 s
71 last fock matrix construction : 0.002 s
80 cpu-time for fock matrix construction : 0.016 s
99 last fock matrix construction : 0.002 s
108 cpu-time for fock matrix construction : 0.015 s
127 last fock matrix construction : 0.002 s
136 cpu-time for fock matrix construction : 0.016 s
155 last fock matrix construction : 0.002 s
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_trip/
H A Dstatistics20 cpu-time for fock matrix construction : 0.019 s
43 last fock matrix construction : 0.002 s
52 cpu-time for fock matrix construction : 0.018 s
71 last fock matrix construction : 0.002 s
80 cpu-time for fock matrix construction : 0.018 s
99 last fock matrix construction : 0.002 s
108 cpu-time for fock matrix construction : 0.019 s
127 last fock matrix construction : 0.002 s
136 cpu-time for fock matrix construction : 0.019 s
155 last fock matrix construction : 0.002 s
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.5/dvb_sp/
H A Dstatistics20 cpu-time for fock matrix construction : 0.185 s
43 last fock matrix construction : 0.004 s
52 cpu-time for fock matrix construction : 0.174 s
71 last fock matrix construction : 0.003 s
80 cpu-time for fock matrix construction : 0.166 s
99 last fock matrix construction : 0.002 s
108 cpu-time for fock matrix construction : 0.159 s
127 last fock matrix construction : 0.003 s
136 cpu-time for fock matrix construction : 0.152 s
155 last fock matrix construction : 0.002 s
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_ccsd/
H A Dstatistics20 cpu-time for fock matrix construction : 0.001 s
43 last fock matrix construction : 0.002 s
52 cpu-time for fock matrix construction : 0.001 s
71 last fock matrix construction : 0.001 s
80 cpu-time for fock matrix construction : 0.000 s
99 last fock matrix construction : 0.001 s
108 cpu-time for fock matrix construction : 0.000 s
127 last fock matrix construction : 0.001 s
136 cpu-time for fock matrix construction : 0.000 s
155 last fock matrix construction : 0.001 s
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2/
H A Dstatistics20 cpu-time for fock matrix construction : 0.000 s
43 last fock matrix construction : 0.001 s
52 cpu-time for fock matrix construction : 0.000 s
71 last fock matrix construction : 0.000 s
80 cpu-time for fock matrix construction : 0.000 s
99 last fock matrix construction : 0.001 s
108 cpu-time for fock matrix construction : 0.000 s
127 last fock matrix construction : 0.000 s
136 cpu-time for fock matrix construction : 0.000 s
155 last fock matrix construction : 0.000 s
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2_rimp2/
H A Dstatistics20 cpu-time for fock matrix construction : 0.000 s
43 last fock matrix construction : 0.001 s
52 cpu-time for fock matrix construction : 0.000 s
71 last fock matrix construction : 0.000 s
80 cpu-time for fock matrix construction : 0.000 s
99 last fock matrix construction : 0.001 s
108 cpu-time for fock matrix construction : 0.000 s
127 last fock matrix construction : 0.001 s
136 cpu-time for fock matrix construction : 0.000 s
155 last fock matrix construction : 0.001 s
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_cc2/
H A Dstatistics20 cpu-time for fock matrix construction : 0.000 s
43 last fock matrix construction : 0.001 s
52 cpu-time for fock matrix construction : 0.000 s
71 last fock matrix construction : 0.000 s
80 cpu-time for fock matrix construction : 0.000 s
99 last fock matrix construction : 0.000 s
108 cpu-time for fock matrix construction : 0.000 s
127 last fock matrix construction : 0.000 s
136 cpu-time for fock matrix construction : 0.000 s
155 last fock matrix construction : 0.000 s
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