From f4e305c0a4419a1b4aca43c6ed9ef29d7b58cf42 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 13 Mar 2019 15:56:44 +0100 Subject: [PATCH] Doc' --- ocaml/.gitignore | 4 ++-- src/mo_basis/mos.irp.f | 4 ++-- src/scf_utils/diagonalize_fock.irp.f | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 228bb7f6..74e83c02 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -9,13 +9,12 @@ Input_ao_two_e_erf_ints.ml Input_ao_two_e_ints.ml Input_auto_generated.ml Input_becke_numerical_grid.ml +Input_champ.ml Input_davidson.ml Input_density_for_dft.ml Input_determinants.ml Input_dft_keywords.ml Input_dressing.ml -Input_firth_order_der.ml -Input_ijkl_ints_in_r3.ml Input_mo_one_e_ints.ml Input_mo_two_e_erf_ints.ml Input_mo_two_e_ints.ml @@ -23,6 +22,7 @@ Input_nuclei.ml Input_perturbation.ml Input_pseudo.ml Input_scf_utils.ml +Input_variance.ml qp_create_ezfio qp_create_ezfio.native qp_edit diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f index 5547de0c..610e9a8c 100644 --- a/src/mo_basis/mos.irp.f +++ b/src/mo_basis/mos.irp.f @@ -45,9 +45,9 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ] BEGIN_DOC ! 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 integer :: i, j double precision, allocatable :: buffer(:,:) diff --git a/src/scf_utils/diagonalize_fock.irp.f b/src/scf_utils/diagonalize_fock.irp.f index 8186037b..865b4d31 100644 --- a/src/scf_utils/diagonalize_fock.irp.f +++ b/src/scf_utils/diagonalize_fock.irp.f @@ -1,7 +1,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ] implicit none 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 integer :: i,j