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Added JM-MRPT2 program

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Anthony Scemama 2017-05-04 09:54:07 +02:00
parent ed18b3a103
commit b82bbdab73
1 changed files with 31 additions and 0 deletions
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plugins/Full_CI/jmmrpt2.irp.f Normal file
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program pouet
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
double precision :: E_CI_before(N_states)
integer :: n_det_before
threshold_generators = threshold_generators_pt2
threshold_selectors = threshold_selectors_pt2
SOFT_TOUCH threshold_generators threshold_selectors
call diagonalize_CI
call H_apply_FCI_PT2_new(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 = ', CI_energy(1:N_states)
print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
print *, '-----'
call ezfio_set_full_ci_energy_pt2(CI_energy(1)+pt2(1))
call save_wavefunction
deallocate(pt2,norm_pert)
end