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Added save_wavefunction_truncated(ci_threshold)

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This commit is contained in:
Anthony Scemama 2021-11-25 14:46:20 +01:00
parent 14d69c1cdd
commit fbfcc98f41
4 changed files with 8 additions and 3 deletions
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1
src/cis/EZFIO.cfg
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@ -5,4 +5,3 @@ interface: ezfio
size: (determinants.n_states) size: (determinants.n_states)

2
src/cis/cis.irp.f
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@ -79,6 +79,6 @@ subroutine run
call ezfio_set_cis_energy(CI_energy) call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction_truncated(1.d-12) call save_wavefunction_truncated(ci_threshold)
end end

2
src/cisd/cisd.irp.f
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@ -63,7 +63,7 @@ subroutine run
endif endif
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction call save_wavefunction_truncated(ci_threshold)
call ezfio_set_cisd_energy(CI_energy) call ezfio_set_cisd_energy(CI_energy)
do i = 1,N_states do i = 1,N_states

6
src/determinants/EZFIO.cfg
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@ -136,3 +136,9 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False 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.