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quantum_package/plugins/dress_zmq/dress_general.irp.f

71 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 iteration=1,n_it_dress_max
print *, '==============================================='
print *, 'Iteration', iteration, '/', n_it_dress_max
print *, '==============================================='
print *, ''
E_old = sum(psi_energy(:))
print *, 'Variational energy <Psi|H|Psi>'
do i=1,N_st
print *, i, psi_energy(i)+nuclear_repulsion
enddo
print *, 'Dressed energy <Psi|H+Delta|Psi>'
do i=1,N_st
print *, i, ci_energy_dressed(i)
enddo
call diagonalize_ci_dressed
E_new = sum(psi_energy(:))
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 (undressed)")
delta_E = dabs(delta_E)
call save_wavefunction
if (delta_E < thresh_dress) then
exit
endif
enddo
print *, 'Variational energy <Psi|H|Psi>'
do i=1,N_st
print *, i, psi_energy(i)+nuclear_repulsion
enddo
print *, 'Dressed energy <Psi|H+Delta|Psi>'
do i=1,N_st
print *, i, ci_energy_dressed(i)+nuclear_repulsion
enddo
endif
if(.true.) energy(1:N_st) = 0d0 ! ci_energy_dressed(1:N_st)
end