mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
92 lines
2.3 KiB
Fortran
92 lines
2.3 KiB
Fortran
program mrcc_noiter
|
|
implicit none
|
|
double precision, allocatable :: energy(:)
|
|
allocate (energy(N_states))
|
|
read_wf = .True.
|
|
threshold_generators = .9999d0
|
|
SOFT_TOUCH read_wf threshold_generators
|
|
call print_cas_coefs
|
|
call set_generators_bitmasks_as_holes_and_particles
|
|
call run(N_states,energy)
|
|
if(do_pt2_end)then
|
|
call run_pt2(N_states,energy)
|
|
endif
|
|
deallocate(energy)
|
|
end
|
|
|
|
subroutine run(N_st,energy)
|
|
implicit none
|
|
|
|
integer, intent(in) :: N_st
|
|
double precision, intent(out) :: energy(N_st)
|
|
integer :: i,j
|
|
do j=1,N_states_diag
|
|
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 MRCC energy")
|
|
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
|
call save_wavefunction
|
|
energy(:) = ci_energy_dressed(:)
|
|
end
|
|
|
|
|
|
subroutine run_pt2(N_st,energy)
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
integer, intent(in) :: N_st
|
|
double precision, intent(in) :: energy(N_st)
|
|
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
|
pt2 = 0.d0
|
|
|
|
print*,'Last iteration only to compute the PT2'
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 0.999d0
|
|
|
|
N_det_generators = lambda_mrcc_pt2(0)
|
|
do i=1,N_det_generators
|
|
j = lambda_mrcc_pt2(i)
|
|
do k=1,N_int
|
|
psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
|
|
psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
|
|
enddo
|
|
do k=1,N_st
|
|
psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
|
|
enddo
|
|
enddo
|
|
SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
|
|
|
|
|
|
call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
|
print *, 'Final step'
|
|
print *, 'N_det = ', N_det
|
|
print *, 'N_states = ', N_states
|
|
print *, 'PT2 = ', pt2
|
|
print *, 'E = ', energy
|
|
print *, 'E+PT2 = ', energy+pt2
|
|
print *, '-----'
|
|
|
|
call ezfio_set_full_ci_energy_pt2(energy+pt2)
|
|
deallocate(pt2,norm_pert)
|
|
|
|
end
|
|
|
|
|
|
subroutine print_cas_coefs
|
|
implicit none
|
|
|
|
integer :: i,j
|
|
print *, 'CAS'
|
|
print *, '==='
|
|
do i=1,N_det_cas
|
|
print *, psi_cas_coef(i,:)
|
|
call debug_det(psi_cas(1,1,i),N_int)
|
|
enddo
|
|
call write_double(6,ci_energy(1),"Initial CI energy")
|
|
|
|
end
|
|
|