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Better target_pt2_ratio_zmq

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This commit is contained in:
Anthony Scemama 2016-12-26 19:02:53 +01:00
parent 956c1e4680
commit fb5432abe0
1 changed files with 19 additions and 10 deletions
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29
plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f
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@ -7,6 +7,10 @@ program fci_zmq
integer :: Nmin, Nmax
integer :: n_det_before, to_select
double precision :: threshold_davidson_in, ratio, E_ref
double precision, allocatable :: psi_coef_ref(:,:)
integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
allocate (pt2(N_states))
@ -56,34 +60,39 @@ program fci_zmq
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = N_det/8
Nmin = 2
allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
psi_coef_ref = psi_coef_sorted
psi_det_ref = psi_det_sorted
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
do while (Nmax-Nmin > 1)
psi_coef = psi_coef_ref
psi_det = psi_det_ref
TOUCH psi_det psi_coef
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
if (ratio < var_pt2_ratio) then
Nmin = N_det
to_select = (Nmax-Nmin)/2
call ZMQ_selection(to_select, pt2)
else
Nmax = N_det
N_det = Nmin + (Nmax-Nmin)/2
endif
N_det = Nmin + (Nmax-Nmin)/2
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
print *, 'E+PT2 = ', CI_energy(1)+pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction