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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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commit
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external/irpf90
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external/irpf90
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@ -1 +1 @@
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Subproject commit beac615343f421bd6c0571a408ba389a6d5a32ac
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Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
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@ -1,2 +1,2 @@
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file=$1
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grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
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grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
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@ -217,7 +217,7 @@ END_DOC
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do while (i<mo_num)
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j=i
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m=1
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do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
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do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
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j += 1
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m += 1
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enddo
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