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Added level shift in Hartree-Fock

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This commit is contained in:
Anthony Scemama 2015-11-16 19:00:49 +01:00
parent 6a640567e8
commit 0c84015982
2 changed files with 15 additions and 2 deletions
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6
plugins/Hartree_Fock/EZFIO.cfg
View File

@ -10,6 +10,12 @@ doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 200
[level_shift]
type: Positive_float
doc: Energy shift on the virtual MOs
interface: ezfio,provider,ocaml
default: 0.0
[mo_guess_type]
type: MO_guess
doc: Initial MO guess. Can be [ Huckel | HCore ]

11
plugins/Hartree_Fock/Fock_matrix.irp.f
View File

@ -73,8 +73,13 @@
enddo
endif
! Introduce level shift here
do i = elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,i) += level_shift
enddo
do i = 1, mo_tot_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
enddo
END_PROVIDER
@ -315,7 +320,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
! Fock matrix in AO basis set
END_DOC
if (elec_alpha_num == elec_beta_num) then
if ( (elec_alpha_num == elec_beta_num).and. &
(level_shift == 0.) ) &
then
integer :: i,j
do j=1,ao_num
!DIR$ VECTOR ALIGNED