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https://github.com/LCPQ/quantum_package
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Merge branch 'LCPQ-master'
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commit
51d42a2187
@ -12,7 +12,7 @@ interface: ezfio
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type: integer
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type: integer
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doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
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doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave)
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interface: ezfio,ocaml
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interface: ezfio,ocaml
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default: 1
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default: 3
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[n_iter]
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[n_iter]
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interface: ezfio
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interface: ezfio
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@ -34,8 +34,6 @@ subroutine create_guess
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endif
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endif
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end
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end
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ao_to_mo
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subroutine run
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subroutine run
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BEGIN_DOC
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BEGIN_DOC
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@ -14,7 +14,7 @@ function run_HF() {
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test_exe SCF || skip
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test_exe SCF || skip
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qp_edit -c $1
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qp_edit -c $1
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ezfio set_file $1
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ezfio set_file $1
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ezfio set hartree_fock thresh_scf 1.e-11
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ezfio set hartree_fock thresh_scf 2.e-8
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qp_run SCF $1
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qp_run SCF $1
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energy="$(ezfio get hartree_fock energy)"
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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eq $energy $2 $thresh
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@ -14,7 +14,7 @@ function run_HF() {
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test_exe SCF || skip
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test_exe SCF || skip
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qp_edit -c $1
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qp_edit -c $1
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ezfio set_file $1
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ezfio set_file $1
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ezfio set hartree_fock thresh_scf 1.e-8
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ezfio set hartree_fock thresh_scf 2.e-8
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qp_run SCF $1
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qp_run SCF $1
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energy="$(ezfio get hartree_fock energy)"
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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eq $energy $2 $thresh
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