mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-18 10:35:17 +02:00
52 lines
1.6 KiB
Fortran
52 lines
1.6 KiB
Fortran
use bitmasks
|
|
|
|
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(6)
|
|
norm = 1.d0
|
|
N_det_generators = N_det
|
|
do i=1,N_det
|
|
norm = norm - psi_average_norm_contrib_sorted_tc(i)
|
|
if (norm - 1.d-10 < 1.d0 - threshold_generators) then
|
|
N_det_generators = i
|
|
exit
|
|
endif
|
|
enddo
|
|
N_det_generators = max(N_det_generators,1)
|
|
call write_int(6,N_det_generators,'Number of generators')
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! For Single reference wave functions, the generator is the
|
|
! Hartree-Fock determinant
|
|
END_DOC
|
|
psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det)
|
|
psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_gen, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_gen, (psi_det_size,N_states) ]
|
|
&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_gen_order, (psi_det_size) ]
|
|
|
|
implicit none
|
|
BEGIN_DOC
|
|
! For Single reference wave functions, the generator is the
|
|
! Hartree-Fock determinant
|
|
END_DOC
|
|
psi_det_sorted_tc_gen = psi_det_sorted_tc
|
|
psi_coef_sorted_tc_gen = psi_coef_sorted_tc
|
|
psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
|
|
END_PROVIDER
|
|
|
|
|