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Corrcted output in pt2_stoch

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This commit is contained in:
Anthony Scemama 2017-04-12 15:11:47 +02:00
parent 174144f357
commit ae7b7024de
1 changed files with 7 additions and 10 deletions
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17
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -16,26 +16,23 @@ subroutine run
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
double precision :: E_CI_before(N_states), relative_error
double precision :: E_CI_before, relative_error
allocate (pt2(N_states))
pt2 = 0.d0
E_CI_before = pt2_E0_denominator(1)
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = 1.d-3
call ZMQ_pt2(pt2, relative_error)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1,N_states
print *, 'State', k
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
enddo
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
print *, 'PT2 = ', pt2
print *, 'E = ', E_CI_before
print *, 'E+PT2 = ', E_CI_before+pt2
print *, '-----'
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1))
end