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quantum_package/plugins/MP2/mp2_wf.irp.f

37 lines
1.0 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)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
touch N_det psi_det psi_coef
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)
call save_wavefunction
call ezfio_set_mp2_energy(HF_energy+pt2(1))
deallocate(pt2,norm_pert,H_pert_diag)
end