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quantum_package/plugins/MP2/mp2.irp.f

24 lines
668 B
Fortran

program mp2
no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals
call run
end
subroutine run
implicit none
double precision, allocatable :: pt2(:), norm_pert(:)
double precision :: H_pert_diag, E_old
integer :: N_st, iter
PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st))
E_old = HF_energy
call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print *, 'MP2 = ', pt2
print *, 'E = ', E_old
print *, 'E+MP2 = ', E_old+pt2
deallocate(pt2,norm_pert)
end