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Fine tuned SCF

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This commit is contained in:
Anthony Scemama 2017-06-03 00:09:02 +02:00
parent de4ba1961f
commit f3ce7d3cfb
1 changed files with 23 additions and 4 deletions
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27
plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -40,7 +40,7 @@ END_DOC
!
! Start of main SCF loop
!
do while((max_error_DIIS > threshold_DIIS_nonzero) .and. (iteration_SCF < n_it_SCF_max) .and. dabs(Delta_energy_SCF) > thresh_SCF)
do while(( (max_error_DIIS > threshold_DIIS_nonzero).or.(dabs(Delta_energy_SCF) > thresh_SCF) ) .and. (iteration_SCF < n_it_SCF_max))
! Increment cycle number
@ -70,14 +70,14 @@ END_DOC
)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_Beta = Fock_matrix_AO*0.5d0
touch Fock_matrix_AO_alpha Fock_matrix_AO_beta
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
endif
MO_coef = eigenvectors_Fock_matrix_MO
touch MO_coef
TOUCH MO_coef
! Calculate error vectors
@ -87,6 +87,25 @@ END_DOC
energy_SCF = HF_energy
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
Fock_matrix_AO(1:ao_num,1:ao_num) = Fock_matrix_DIIS (1:ao_num,1:ao_num,index_dim_DIIS)
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
dim_DIIS = 0
endif
double precision :: level_shift_save
level_shift_save = level_shift
do while (Delta_Energy_SCF > 0.d0)
level_shift = level_shift + 0.05d0
MO_coef = eigenvectors_Fock_matrix_MO
TOUCH MO_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous
if (level_shift > 1.d0) exit
enddo
level_shift = level_shift_save
SOFT_TOUCH level_shift
energy_SCF_previous = energy_SCF
! Print results at the end of each iteration