| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
| H A D | ucc_grad.F | 2 subroutine ucc_grad(ccvec1,ccvec2,civec1,civec2, argument
31 & civec1(*), civec2(*)
151 & thresh,mx_term, ccvec1, ccvec2, civec1, civec2,
181 & thresh,mx_term, ccvec1, ccvec2, civec1, civec2,
186 etest = inprdd(civec1,civec2,lusc3,lusc3,1,lblk)
187 etest2= inprdd(civec1,civec2,lusc2,lusc3,1,lblk)
209 call den_gcc_s(civec1,civec2,lusc2,lusc3,ccvec1,ccvec2,-1)
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| H A D | gucc_fock.F | 4 & civec1,civec2,c2vec,
133 & civec1,civec2,c2vec,
147 hf1 = ecore - inprdd(civec1,civec2,luc,lusc1,1,-1)
154 call sigden_cc(civec1,civec2,luc,lusc1,ccvec2,isigden)
159 & civec1,civec2,c2vec,
166 h12 = inprdd(civec1,civec2,lusc2,luhc,1,-1)
167 h21 = inprdd(civec1,civec2,lusc3,luec,1,-1)
175 h1t = ecore - inprdd(civec1,civec2,luec,lusc4,1,-1)
179 h2t = ecore - inprdd(civec1,civec2,lusc2,lusc5,1,-1)
181 h12t = -inprdd(civec1,civec2,lusc2,lusc4,1,-1)
[all …]
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| H A D | lucia_gtbce.F | 1318 & civec1,civec2,c2vec,
1328 & civec1,civec2,c2vec,
1345 & civec1,civec2,c2vec,
1751 & civec1,civec2,c2vec,
2341 call mv7(civec1,civec2,luec,luhc)
3033 & civec1,civec2,c2vec,
3057 & civec1,civec2,c2vec,
3161 & civec1,civec2,c2vec,
3174 & civec1,civec2,c2vec,
3266 & civec1,civec2,c2vec,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
| H A D | ucc_grad.F | 2 subroutine ucc_grad(ccvec1,ccvec2,civec1,civec2, argument
31 & civec1(*), civec2(*)
151 & thresh,mx_term, ccvec1, ccvec2, civec1, civec2,
181 & thresh,mx_term, ccvec1, ccvec2, civec1, civec2,
186 etest = inprdd(civec1,civec2,lusc3,lusc3,1,lblk)
187 etest2= inprdd(civec1,civec2,lusc2,lusc3,1,lblk)
209 call den_gcc_s(civec1,civec2,lusc2,lusc3,ccvec1,ccvec2,-1)
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| H A D | gucc_fock.F | 4 & civec1,civec2,c2vec,
133 & civec1,civec2,c2vec,
147 hf1 = ecore - inprdd(civec1,civec2,luc,lusc1,1,-1)
154 call sigden_cc(civec1,civec2,luc,lusc1,ccvec2,isigden)
159 & civec1,civec2,c2vec,
166 h12 = inprdd(civec1,civec2,lusc2,luhc,1,-1)
167 h21 = inprdd(civec1,civec2,lusc3,luec,1,-1)
175 h1t = ecore - inprdd(civec1,civec2,luec,lusc4,1,-1)
179 h2t = ecore - inprdd(civec1,civec2,lusc2,lusc5,1,-1)
181 h12t = -inprdd(civec1,civec2,lusc2,lusc4,1,-1)
[all …]
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| H A D | lucia_gtbce.F | 1318 & civec1,civec2,c2vec,
1328 & civec1,civec2,c2vec,
1345 & civec1,civec2,c2vec,
1751 & civec1,civec2,c2vec,
2341 call mv7(civec1,civec2,luec,luhc)
3033 & civec1,civec2,c2vec,
3057 & civec1,civec2,c2vec,
3161 & civec1,civec2,c2vec,
3174 & civec1,civec2,c2vec,
3266 & civec1,civec2,c2vec,
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/fci/ |
| H A D | 33-rotate_wfn.py | 70 civec2 = fci.FCI(mol).kernel(h1[:norb,:norb], h2[:norb,:norb,:norb,:norb], norb, nelec, variable
72 print(np.dot(civec1.ravel(), civec2.ravel()))
101 civec1 = np.zeros_like(civec2)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/ |
| H A D | test_cisd.py | 257 civec2 = numpy.random.random((1+nocc*nvir+nocc**2*nvir**2))
258 self.assertAlmostEqual(ci.cisd.dot(civec1, civec2, 8, nocc),
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