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ocaml/.gitignore
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@ -9,13 +9,12 @@ Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dressing.ml
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Input_firth_order_der.ml
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Input_ijkl_ints_in_r3.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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@ -23,6 +22,7 @@ Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_variance.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -45,9 +45,9 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
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BEGIN_DOC
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! Molecular orbital coefficients on |AO| basis set
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!
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! mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
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! mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO|
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!
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! mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
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END_DOC
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integer :: i, j
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double precision, allocatable :: buffer(:,:)
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@ -1,7 +1,7 @@
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BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
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! Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
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END_DOC
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integer :: i,j
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