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Begining to make some cleaning in TC
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@ -176,6 +176,28 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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!
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! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
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!
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! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
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!
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END_DOC
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integer :: i,j,k,l
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e_transp(k,l,i,j)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
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@ -3,7 +3,7 @@ To localize the MOs:
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```
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qp run localization
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```
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By default, the different otbital classes are automatically set by splitting
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By default, the different orbital classes are automatically set by splitting
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the orbitales in the following classes:
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- Core -> Core
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- Active, doubly occupied -> Inactive
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@ -1,6 +1,2 @@
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bi_ort_ints
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bi_ortho_mos
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tc_keywords
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non_hermit_dav
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dav_general_mat
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tc_scf
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slater_tc
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