diff --git a/src/cis/EZFIO.cfg b/src/cis/EZFIO.cfg index 7e0eeb03..955d1bef 100644 --- a/src/cis/EZFIO.cfg +++ b/src/cis/EZFIO.cfg @@ -5,4 +5,3 @@ interface: ezfio size: (determinants.n_states) - diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index acec29c2..5001041e 100644 --- a/src/cis/cis.irp.f +++ b/src/cis/cis.irp.f @@ -79,6 +79,6 @@ subroutine run call ezfio_set_cis_energy(CI_energy) psi_coef = ci_eigenvectors SOFT_TOUCH psi_coef - call save_wavefunction_truncated(1.d-12) + call save_wavefunction_truncated(ci_threshold) end diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f index 6c55e2ff..3ad81fef 100644 --- a/src/cisd/cisd.irp.f +++ b/src/cisd/cisd.irp.f @@ -63,7 +63,7 @@ subroutine run endif psi_coef = ci_eigenvectors SOFT_TOUCH psi_coef - call save_wavefunction + call save_wavefunction_truncated(ci_threshold) call ezfio_set_cisd_energy(CI_energy) do i = 1,N_states diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index 662c6fbb..12fe06ac 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -136,3 +136,9 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than interface: ezfio,provider,ocaml default: False +[ci_threshold] +type: Threshold +doc: Cut-off to apply to the CI coefficients when the wave function is stored +interface: ezfio,provider,ocaml +default: 0. +