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Anthony Scemama 2019-03-13 15:56:44 +01:00
parent 9dd8e5b886
commit f4e305c0a4
3 changed files with 5 additions and 5 deletions
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4
ocaml/.gitignore vendored
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@ -9,13 +9,12 @@ Input_ao_two_e_erf_ints.ml
Input_ao_two_e_ints.ml Input_ao_two_e_ints.ml
Input_auto_generated.ml Input_auto_generated.ml
Input_becke_numerical_grid.ml Input_becke_numerical_grid.ml
Input_champ.ml
Input_davidson.ml Input_davidson.ml
Input_density_for_dft.ml Input_density_for_dft.ml
Input_determinants.ml Input_determinants.ml
Input_dft_keywords.ml Input_dft_keywords.ml
Input_dressing.ml Input_dressing.ml
Input_firth_order_der.ml
Input_ijkl_ints_in_r3.ml
Input_mo_one_e_ints.ml Input_mo_one_e_ints.ml
Input_mo_two_e_erf_ints.ml Input_mo_two_e_erf_ints.ml
Input_mo_two_e_ints.ml Input_mo_two_e_ints.ml
@ -23,6 +22,7 @@ Input_nuclei.ml
Input_perturbation.ml Input_perturbation.ml
Input_pseudo.ml Input_pseudo.ml
Input_scf_utils.ml Input_scf_utils.ml
Input_variance.ml
qp_create_ezfio qp_create_ezfio
qp_create_ezfio.native qp_create_ezfio.native
qp_edit qp_edit

4
src/mo_basis/mos.irp.f
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@ -45,9 +45,9 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
BEGIN_DOC BEGIN_DOC
! Molecular orbital coefficients on |AO| basis set ! Molecular orbital coefficients on |AO| basis set
! !
! mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo ! mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO|
! !
! mo_label : Label characterizing the MOS (local, canonical, natural, etc) ! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
END_DOC END_DOC
integer :: i, j integer :: i, j
double precision, allocatable :: buffer(:,:) double precision, allocatable :: buffer(:,:)

2
src/scf_utils/diagonalize_fock.irp.f
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@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ] BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Eigenvectors of the Fock matrix in the MO basis obtained with level shift. ! Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
END_DOC END_DOC
integer :: i,j integer :: i,j