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Code Issues Releases Wiki Activity

Fixed SCF

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This commit is contained in:
Anthony Scemama 2017-06-16 15:59:23 +02:00
parent 7b55cfad05
commit 783c890dbe
2 changed files with 12 additions and 13 deletions
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4
plugins/Hartree_Fock/EZFIO.cfg
View File

@ -20,7 +20,7 @@ default: 0.
type: Threshold type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy. doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-12 default: 1.e-10
[n_it_scf_max] [n_it_scf_max]
type: Strictly_positive_int type: Strictly_positive_int
@ -32,7 +32,7 @@ default: 500
type: Positive_float type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.3 default: 0.0
[scf_algorithm] [scf_algorithm]
type: character*(32) type: character*(32)

21
plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
View File

@ -13,8 +13,9 @@ END_DOC
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
integer :: i,j integer :: i,j
double precision, allocatable :: mo_coef_save(:,:)
allocate( & allocate(mo_coef_save(ao_num,mo_tot_num), &
Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), & Fock_matrix_DIIS (ao_num,ao_num,max_dim_DIIS), &
error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) & error_matrix_DIIS(ao_num,ao_num,max_dim_DIIS) &
) )
@ -72,9 +73,7 @@ END_DOC
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
level_shift_save = level_shift level_shift_save = level_shift
if (max_error_DIIS > 0.1d0) then level_shift += max_error_DIIS
level_shift += 0.5d0
endif
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
level_shift = level_shift_save level_shift = level_shift_save
@ -97,21 +96,21 @@ END_DOC
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0 Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0 Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
dim_DIIS = 0
endif endif
double precision :: level_shift_save double precision :: level_shift_save
level_shift_save = level_shift level_shift_save = level_shift
if (max_error_DIIS > 0.5d0) then mo_coef_save(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
level_shift += 0.5d0
endif
do while (Delta_Energy_SCF > 0.d0) do while (Delta_Energy_SCF > 0.d0)
mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save
TOUCH mo_coef
level_shift = level_shift + 0.1d0 level_shift = level_shift + 0.1d0
MO_coef = eigenvectors_Fock_matrix_MO mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
TOUCH MO_coef level_shift TOUCH mo_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous Delta_Energy_SCF = HF_energy - energy_SCF_previous
energy_SCF = HF_energy energy_SCF = HF_energy
if (level_shift-level_shift_save > 0.5d0) exit if (level_shift-level_shift_save > 1.d0) exit
dim_DIIS=0
enddo enddo
level_shift = level_shift_save level_shift = level_shift_save
SOFT_TOUCH level_shift SOFT_TOUCH level_shift