mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 05:43:47 +01:00
Cleaning
This commit is contained in:
parent
e2ea95bd04
commit
fb99b890b1
@ -2,7 +2,6 @@ program fci_zmq
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
double precision, allocatable :: pt2(:), variance(:), norm(:)
|
||||
integer :: degree
|
||||
integer :: n_det_before, to_select
|
||||
double precision :: threshold_davidson_in
|
||||
|
||||
@ -11,7 +10,6 @@ program fci_zmq
|
||||
double precision :: hf_energy_ref
|
||||
logical :: has
|
||||
double precision :: relative_error
|
||||
integer :: N_states_p
|
||||
|
||||
relative_error=PT2_relative_error
|
||||
|
||||
@ -41,12 +39,10 @@ program fci_zmq
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
N_states_p = min(N_det,N_states)
|
||||
endif
|
||||
|
||||
n_det_before = 0
|
||||
|
||||
character*(8) :: pt2_string
|
||||
double precision :: correlation_energy_ratio
|
||||
double precision :: threshold_selectors_save, threshold_generators_save
|
||||
threshold_selectors_save = threshold_selectors
|
||||
@ -54,11 +50,6 @@ program fci_zmq
|
||||
double precision :: error(N_states)
|
||||
|
||||
correlation_energy_ratio = 0.d0
|
||||
if (do_pt2) then
|
||||
pt2_string = ' '
|
||||
else
|
||||
pt2_string = '(approx)'
|
||||
endif
|
||||
|
||||
if (.True.) then ! Avoid pre-calculation of CI_energy
|
||||
do while ( &
|
||||
@ -87,8 +78,6 @@ program fci_zmq
|
||||
(CI_energy(1) + pt2(1) - hf_energy_ref)
|
||||
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
|
||||
|
||||
N_states_p = min(N_det,N_states)
|
||||
|
||||
call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
|
||||
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
|
||||
call print_summary(CI_energy(1:N_states),pt2,error,variance,norm)
|
||||
|
Loading…
Reference in New Issue
Block a user