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Updated FCI for S2 eig

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This commit is contained in:
Anthony Scemama 2016-11-10 14:42:41 +01:00
commit b0497c6594
5 changed files with 29 additions and 28 deletions
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4
plugins/CAS_SD/cas_sd_selected.irp.f
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@ -93,8 +93,8 @@ program full_ci
call diagonalize_CI
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0
threshold_generators = 0.999d0
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag, N_st)
print *, 'Final step'

12
plugins/Full_CI/EZFIO.cfg
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@ -8,15 +8,3 @@ type: double precision
doc: Calculated FCI energy + PT2
interface: ezfio
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.

20
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -48,14 +48,14 @@ program fci_zmq
call diagonalize_CI
call save_wavefunction
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
endif
! if (N_det > N_det_max) then
! psi_det = psi_det_sorted
! psi_coef = psi_coef_sorted
! N_det = N_det_max
! soft_touch N_det psi_det psi_coef
! call diagonalize_CI
! call save_wavefunction
! endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
@ -84,8 +84,8 @@ program fci_zmq
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = threshold_selectors_pt2
threshold_generators = threshold_generators_pt2
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
TOUCH threshold_selectors threshold_generators
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2)

12
plugins/Perturbation/EZFIO.cfg
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@ -18,3 +18,15 @@ doc: The selection process stops when the energy ratio variational/(variational+
interface: ezfio,provider,ocaml
default: 0.75
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.

9
plugins/mrcepa0/mrcepa0_general.irp.f
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@ -10,11 +10,12 @@ subroutine run(N_st,energy)
double precision :: E_new, E_old, delta_e
integer :: iteration
double precision :: E_past(4), lambda
double precision :: E_past(4)
integer :: n_it_mrcc_max
double precision :: thresh_mrcc
double precision, allocatable :: lambda(:)
allocate (lambda(N_states))
thresh_mrcc = thresh_dressed_ci
@ -139,8 +140,8 @@ subroutine run_pt2_old(N_st,energy)
print * ,'Computing the remaining contribution'
threshold_selectors = 1.d0
threshold_generators = 0.999d0
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
N_det_generators = N_det_non_ref + N_det_ref
N_det_selectors = N_det_non_ref + N_det_ref