mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-23 03:07:34 +02:00
45 lines
1.1 KiB
FortranFixed
45 lines
1.1 KiB
FortranFixed
|
use bitmasks
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, generators_threshold ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Percentage of the norm of the state-averaged wave function to
|
||
|
|
! consider for the generators
|
||
|
|
END_DOC
|
||
|
|
generators_threshold = 0.97d0
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! For Single reference wave functions, the number of generators is 1 : the
|
||
|
|
! Hartree-Fock determinant
|
||
|
|
END_DOC
|
||
|
|
integer :: i
|
||
|
|
double precision :: norm
|
||
|
|
call write_time(output_dets)
|
||
|
|
norm = 0.d0
|
||
|
|
N_det_generators = N_det
|
||
|
|
do i=1,N_det
|
||
|
|
norm = norm + psi_average_norm_contrib_sorted(i)
|
||
|
|
if (norm > generators_threshold) then
|
||
|
|
N_det_generators = i-1
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
N_det_generators = max(N_det_generators,1)
|
||
|
|
call write_int(output_dets,N_det_generators,'Number of generators')
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! For Single reference wave functions, the generator is the
|
||
|
|
! Hartree-Fock determinant
|
||
|
|
END_DOC
|
||
|
|
psi_generators = psi_det_sorted
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|