mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
44 lines
1.2 KiB
Fortran
44 lines
1.2 KiB
Fortran
program mp2_wf
|
|
no_vvvv_integrals = .True.
|
|
SOFT_TOUCH no_vvvv_integrals
|
|
call run
|
|
end
|
|
|
|
subroutine run
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Save the MP2 wave function
|
|
END_DOC
|
|
integer :: i,k
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
integer :: N_st, iter
|
|
N_st = N_states
|
|
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
|
|
|
|
pt2 = 1.d0
|
|
selection_criterion_factor = 0.d0
|
|
TOUCH selection_criterion_min selection_criterion selection_criterion_factor
|
|
call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st)
|
|
touch N_det psi_det psi_coef
|
|
psi_det = psi_det_sorted
|
|
psi_coef = psi_coef_sorted
|
|
touch N_det psi_det psi_coef
|
|
do i=N_det,1,-1
|
|
if (dabs(psi_coef(i,1)) <= 1.d-8) then
|
|
N_det -= 1
|
|
endif
|
|
enddo
|
|
print*,'N_det = ',N_det
|
|
print*,'-----'
|
|
print *, 'PT2 = ', pt2(1)
|
|
print *, 'E = ', HF_energy
|
|
print *, 'E_before +PT2 = ', HF_energy+pt2(1)
|
|
N_det = min(N_det,N_det_max)
|
|
touch N_det psi_det psi_coef
|
|
call save_wavefunction
|
|
call ezfio_set_mp2_energy(HF_energy+pt2(1))
|
|
deallocate(pt2,norm_pert,H_pert_diag)
|
|
end
|