qp2/plugins/local/fci_tc_bi/generators.irp.f

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
 integer :: i
! do i = 1,N_det
!  print*,'i = ',i
!  call debug_det(psi_det_sorted_tc(1,1,i),N_int)
! enddo
END_PROVIDER