131 lines
4.4 KiB
Fortran
131 lines
4.4 KiB
Fortran
subroutine damping_SCF
|
|
implicit none
|
|
double precision :: E
|
|
double precision, allocatable :: D_alpha(:,:), D_beta(:,:)
|
|
double precision :: E_new
|
|
double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
|
|
double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:)
|
|
double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min
|
|
|
|
integer :: i,j,k
|
|
logical :: saving
|
|
character :: save_char
|
|
|
|
allocate( &
|
|
D_alpha( ao_num_align, ao_num ), &
|
|
D_beta( ao_num_align, ao_num ), &
|
|
F_new( ao_num_align, ao_num ), &
|
|
D_new_alpha( ao_num_align, ao_num ), &
|
|
D_new_beta( ao_num_align, ao_num ), &
|
|
delta_alpha( ao_num_align, ao_num ), &
|
|
delta_beta( ao_num_align, ao_num ))
|
|
|
|
do j=1,ao_num
|
|
do i=1,ao_num
|
|
D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j)
|
|
D_beta (i,j) = HF_density_matrix_ao_beta (i,j)
|
|
enddo
|
|
enddo
|
|
|
|
|
|
call write_time(output_hartree_fock)
|
|
|
|
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
|
|
'====','================','================','================', '===='
|
|
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
|
|
' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
|
|
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') &
|
|
'====','================','================','================', '===='
|
|
|
|
E = HF_energy + 1.d0
|
|
E_min = HF_energy
|
|
delta_D = 0.d0
|
|
do k=1,n_it_scf_max
|
|
|
|
delta_E = HF_energy - E
|
|
E = HF_energy
|
|
|
|
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
|
|
exit
|
|
endif
|
|
|
|
saving = E < E_min
|
|
if (saving) then
|
|
call save_mos
|
|
save_char = 'X'
|
|
E_min = E
|
|
else
|
|
save_char = ' '
|
|
endif
|
|
|
|
write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') &
|
|
k, E, delta_E, delta_D, save_char
|
|
|
|
D_alpha = HF_density_matrix_ao_alpha
|
|
D_beta = HF_density_matrix_ao_beta
|
|
mo_coef = eigenvectors_fock_matrix_mo
|
|
TOUCH mo_coef
|
|
|
|
D_new_alpha = HF_density_matrix_ao_alpha
|
|
D_new_beta = HF_density_matrix_ao_beta
|
|
F_new = Fock_matrix_ao
|
|
E_new = HF_energy
|
|
|
|
delta_alpha = D_new_alpha - D_alpha
|
|
delta_beta = D_new_beta - D_beta
|
|
|
|
lambda = .5d0
|
|
E_half = 0.d0
|
|
do while (E_half > E)
|
|
HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
|
|
HF_density_matrix_ao_beta = D_beta + lambda * delta_beta
|
|
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
|
mo_coef = eigenvectors_fock_matrix_mo
|
|
TOUCH mo_coef
|
|
E_half = HF_energy
|
|
if ((E_half > E).and.(E_new < E)) then
|
|
lambda = 1.d0
|
|
exit
|
|
else if ((E_half > E).and.(lambda > 5.d-4)) then
|
|
lambda = 0.5d0 * lambda
|
|
E_new = E_half
|
|
else
|
|
exit
|
|
endif
|
|
enddo
|
|
|
|
a = (E_new + E - 2.d0*E_half)*2.d0
|
|
b = -E_new - 3.d0*E + 4.d0*E_half
|
|
lambda = -lambda*b/a
|
|
D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
|
|
D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta
|
|
delta_E = HF_energy - E
|
|
do j=1,ao_num
|
|
do i=1,ao_num
|
|
delta_D = delta_D + &
|
|
(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + &
|
|
(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))
|
|
enddo
|
|
enddo
|
|
delta_D = dsqrt(delta_D/dble(ao_num)**2)
|
|
HF_density_matrix_ao_alpha = D_alpha
|
|
HF_density_matrix_ao_beta = D_beta
|
|
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
|
mo_coef = eigenvectors_fock_matrix_mo
|
|
TOUCH mo_coef
|
|
|
|
|
|
enddo
|
|
write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '===='
|
|
write(output_hartree_fock,*)
|
|
|
|
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1)
|
|
|
|
call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
|
|
call ezfio_set_hartree_fock_energy(E_min)
|
|
|
|
call write_time(output_hartree_fock)
|
|
|
|
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
|
|
end
|