mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
66 lines
2.0 KiB
Fortran
66 lines
2.0 KiB
Fortran
subroutine run_dressing(N_st,energy)
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st
|
|
double precision, intent(out) :: energy(N_st)
|
|
|
|
integer :: i,j
|
|
|
|
double precision :: E_new, E_old, delta_e
|
|
integer :: iteration
|
|
|
|
integer :: n_it_dress_max
|
|
double precision :: thresh_dress, dummy
|
|
|
|
thresh_dress = thresh_dressed_ci
|
|
n_it_dress_max = n_it_max_dressed_ci
|
|
if(n_it_dress_max == 1) then
|
|
do j=1,N_states
|
|
do i=1,N_det
|
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
|
enddo
|
|
enddo
|
|
SOFT_TOUCH psi_coef ci_energy_dressed
|
|
call write_double(6,ci_energy_dressed(1),"Final dress energy")
|
|
! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
|
|
call save_wavefunction
|
|
else
|
|
E_new = 0.d0
|
|
delta_E = 1.d0
|
|
iteration = 0
|
|
do while (delta_E > thresh_dress)
|
|
N_det_delta_ij = N_det
|
|
touch N_det_delta_ij
|
|
iteration += 1
|
|
print *, '==============================================='
|
|
print *, 'Iteration', iteration, '/', n_it_dress_max
|
|
print *, '==============================================='
|
|
print *, ''
|
|
E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
|
!print *, "DELTA IJ", delta_ij(1,1,1)
|
|
if(.true.) dummy = delta_ij_tmp(1,1,1)
|
|
if(.true.) call delta_ij_done()
|
|
do i=1,N_st
|
|
if(.true.) call write_double(6,ci_energy_dressed(i),"Energy")
|
|
enddo
|
|
if(.true.) call diagonalize_ci_dressed
|
|
E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
|
|
|
delta_E = (E_new - E_old)/dble(N_states)
|
|
print *, ''
|
|
call write_double(6,thresh_dress,"thresh_dress")
|
|
call write_double(6,delta_E,"delta_E")
|
|
delta_E = dabs(delta_E)
|
|
call save_wavefunction
|
|
! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
|
|
if (iteration >= n_it_dress_max) then
|
|
exit
|
|
endif
|
|
enddo
|
|
if(.true.) call write_double(6,ci_energy_dressed(1),"Final energy")
|
|
endif
|
|
|
|
if(.true.) energy(1:N_st) = 0d0 ! ci_energy_dressed(1:N_st)
|
|
end
|
|
|