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quantum_package
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Fixed old FCI:

This commit is contained in:
Anthony Scemama 2017-12-08 17:07:28 +01:00
parent 660e87bb30
commit 61d1a2b551
1 changed files with 0 additions and 4 deletions
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4
plugins/Full_CI/H_apply.irp.f
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@ -5,24 +5,20 @@ from generate_h_apply import *
s = H_apply("FCI")
s.set_selection_pt2("epstein_nesbet_2x2")
#s.set_selection_pt2("qdpt")
s.unset_skip()
print s
s = H_apply("FCI_PT2")
s.set_perturbation("epstein_nesbet_2x2")
#s.set_perturbation("qdpt")
s.unset_skip()
s.unset_openmp()
print s
s = H_apply("FCI_no_selection")
s.set_selection_pt2("dummy")
s.unset_skip()
print s
s = H_apply("FCI_mono")
s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip()
s.unset_double_excitations()
s.unset_openmp()
print s