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Add correlation_energy_ratio_max as an exit criterion

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This commit is contained in:
Anouar Benali 2017-04-21 10:16:20 -05:00
parent 068d9d5542
commit b79ff2ee6b
2 changed files with 31 additions and 2 deletions
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23
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -9,7 +9,13 @@ program fci_zmq
double precision :: threshold_davidson_in double precision :: threshold_davidson_in
allocate (pt2(N_states)) allocate (pt2(N_states))
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
DOUBLE PRECISION :: hf_energy_ref
CALL ezfio_get_hartree_fock_energy(hf_energy_ref)
END IF
pt2 = 1.d0 pt2 = 1.d0
threshold_davidson_in = threshold_davidson threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0 threshold_davidson = threshold_davidson_in * 100.d0
@ -41,8 +47,23 @@ program fci_zmq
E_CI_before(1:N_states) = CI_energy(1:N_states) E_CI_before(1:N_states) = CI_energy(1:N_states)
n_det_before = 0 n_det_before = 0
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) ) do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
DOUBLE PRECISION :: correlation_energy_var, correlation_energy_var_ratio
correlation_energy_var = MAXVAL(E_CI_before) - hf_energy_ref
correlation_energy_var_ratio = correlation_energy_var / (correlation_energy_var + MAXVAL(pt2(:)))
IF (correlation_energy_ratio_max < correlation_energy_var_ratio) THEN
EXIT
ENDIF
ENDIF
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
do k=1, N_states do k=1, N_states

10
plugins/Perturbation/EZFIO.cfg
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@ -14,10 +14,18 @@ default: 0.0001
[var_pt2_ratio] [var_pt2_ratio]
type: Normalized_float type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2) doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio is equal to var_pt2_ratio. (Obsolete. Need to be removed)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.75 default: 0.75
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF)
If Ratio==1 it will not be used. (E_HF) is not required.
interface: ezfio,provider,ocaml
default: 1.00
[threshold_generators_pt2] [threshold_generators_pt2]
type: Threshold type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation doc: Thresholds on generators (fraction of the norm) for final PT2 calculation