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Fixed for closed shells

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This commit is contained in:
Anthony Scemama 2017-06-02 22:49:42 +02:00
parent d56c998b2a
commit 54b5e86608
3 changed files with 15 additions and 3 deletions
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2
plugins/Hartree_Fock/DIIS.irp.f
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@ -48,7 +48,7 @@ begin_provider [double precision, FPS_SPF_Matrix_AO_$alpha, (AO_num, AO_num)]
end_provider end_provider
begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (AO_num, mo_tot_num)] begin_provider [double precision, FPS_SPF_Matrix_MO_$alpha, (mo_tot_num, mo_tot_num)]
implicit none implicit none
begin_doc begin_doc
! Commutator FPS - SPF in MO basis ! Commutator FPS - SPF in MO basis

2
plugins/Hartree_Fock/EZFIO.cfg
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@ -38,7 +38,7 @@ default: 0.4
type: character*(32) type: character*(32)
doc: Type of SCF algorithm used. Possible choices are [ Damp | DIIS] doc: Type of SCF algorithm used. Possible choices are [ Damp | DIIS]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: Damp default: DIIS
[mo_guess_type] [mo_guess_type]
type: MO_guess type: MO_guess

14
plugins/Hartree_Fock/SCF.irp.f
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@ -5,6 +5,7 @@ program scf
! output: hartree_fock.energy ! output: hartree_fock.energy
! optional: mo_basis.mo_coef ! optional: mo_basis.mo_coef
END_DOC END_DOC
! call debug
call create_guess call create_guess
call orthonormalize_mos call orthonormalize_mos
call run call run
@ -55,7 +56,7 @@ subroutine run
! Choose SCF algorithm ! Choose SCF algorithm
if(scf_algorithm == 'damp') then if(scf_algorithm == 'Damp') then
call damping_SCF call damping_SCF
else if(scf_algorithm == 'DIIS') then else if(scf_algorithm == 'DIIS') then
call Roothaan_Hall_SCF call Roothaan_Hall_SCF
@ -65,3 +66,14 @@ subroutine run
endif endif
end 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