diff --git a/plugins/Hartree_Fock/DIIS.irp.f b/plugins/Hartree_Fock/DIIS.irp.f index 41f76c4c..379fcb52 100644 --- a/plugins/Hartree_Fock/DIIS.irp.f +++ b/plugins/Hartree_Fock/DIIS.irp.f @@ -48,7 +48,7 @@ begin_provider [double precision, FPS_SPF_Matrix_AO_$alpha, (AO_num, AO_num)] end_provider -begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (AO_num, mo_tot_num)] +begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (mo_tot_num, mo_tot_num)] implicit none begin_doc ! Commutator FPS - SPF in MO basis diff --git a/plugins/Hartree_Fock/EZFIO.cfg b/plugins/Hartree_Fock/EZFIO.cfg index 9a702597..0fcf83ef 100644 --- a/plugins/Hartree_Fock/EZFIO.cfg +++ b/plugins/Hartree_Fock/EZFIO.cfg @@ -38,7 +38,7 @@ default: 0.4 type: character*(32) doc: Type of SCF algorithm used. Possible choices are [ Damp | DIIS] interface: ezfio,provider,ocaml -default: Damp +default: DIIS [mo_guess_type] type: MO_guess diff --git a/plugins/Hartree_Fock/SCF.irp.f b/plugins/Hartree_Fock/SCF.irp.f index 715bea86..91f4991f 100644 --- a/plugins/Hartree_Fock/SCF.irp.f +++ b/plugins/Hartree_Fock/SCF.irp.f @@ -5,6 +5,7 @@ program scf ! output: hartree_fock.energy ! optional: mo_basis.mo_coef END_DOC +! call debug call create_guess call orthonormalize_mos call run @@ -55,7 +56,7 @@ subroutine run ! Choose SCF algorithm - if(scf_algorithm == 'damp') then + if(scf_algorithm == 'Damp') then call damping_SCF else if(scf_algorithm == 'DIIS') then call Roothaan_Hall_SCF @@ -65,3 +66,14 @@ subroutine run endif end + + +subroutine debug + implicit none + integer :: i,j + do i=1,mo_tot_num + do j=1,mo_tot_num + print *, i, j, fps_spf_matrix_mo_alpha(i,j) + enddo + enddo +end