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Removed extra diagonalization

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This commit is contained in:
Anthony Scemama 2018-10-02 23:03:44 +02:00
parent d2e3ed360c
commit d3c74ae300
1 changed files with 4 additions and 2 deletions
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6
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -21,8 +21,10 @@ program fci_zmq
threshold_davidson = threshold_davidson_in * 100.d0 threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson SOFT_TOUCH threshold_davidson
call diagonalize_CI if (N_det < N_states) then
call save_wavefunction call diagonalize_CI
call save_wavefunction
endif
call ezfio_has_hartree_fock_energy(has) call ezfio_has_hartree_fock_energy(has)
if (has) then if (has) then