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Updated PT2Stoch

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This commit is contained in:
Anthony Scemama 2018-07-03 14:49:23 +02:00
parent 6d05caffd5
commit c2ddf7d606
1 changed files with 1 additions and 1 deletions
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plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -3,6 +3,7 @@ program pt2_stoch
read_wf = .True. read_wf = .True.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf
PROVIDE mo_bielec_integrals_in_map PROVIDE mo_bielec_integrals_in_map
PROVIDE psi_energy
call run call run
end end
@ -19,7 +20,6 @@ subroutine run
double precision :: E_CI_before, relative_error, absolute_error, eqt double precision :: E_CI_before, relative_error, absolute_error, eqt
allocate (pt2(N_states)) allocate (pt2(N_states))
! call diagonalize_CI()
pt2(:) = 0.d0 pt2(:) = 0.d0
E_CI_before = psi_energy(1) + nuclear_repulsion E_CI_before = psi_energy(1) + nuclear_repulsion