mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 06:33:40 +01:00
79 lines
2.3 KiB
Fortran
79 lines
2.3 KiB
Fortran
use bitmasks
|
|
|
|
logical function is_a_generator(det)
|
|
use bitmasks
|
|
implicit none
|
|
integer(bit_kind), intent(in) :: det(N_int,2)
|
|
integer :: na, nb
|
|
integer, external :: number_of_holes, number_of_particles
|
|
provide N_int
|
|
na = number_of_holes(det)
|
|
nb = number_of_particles(det)
|
|
is_a_generator = (na <= 2) .and. (nb <= 2)
|
|
end
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_generators ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of generator detetrminants
|
|
END_DOC
|
|
integer :: i,k,l
|
|
logical, external :: is_a_generator
|
|
provide N_int
|
|
call write_time(6)
|
|
N_det_generators = 0
|
|
do i=1,N_det
|
|
if (is_a_generator(psi_det_sorted(1,1,i))) then
|
|
N_det_generators += 1
|
|
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,N_det) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
|
|
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! For Single reference wave functions, the generator is the
|
|
! Hartree-Fock determinant
|
|
END_DOC
|
|
integer :: i, k, l, m
|
|
logical, external :: is_a_generator
|
|
integer, allocatable :: nongen(:)
|
|
integer :: inongen
|
|
|
|
allocate(nongen(N_det))
|
|
|
|
inongen = 0
|
|
m=0
|
|
do i=1,N_det
|
|
if (is_a_generator(psi_det_sorted(1,1,i))) then
|
|
m = m+1
|
|
psi_det_sorted_gen_order(i) = m
|
|
do k=1,N_int
|
|
psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
|
|
psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
|
|
enddo
|
|
psi_coef_generators(m,:) = psi_coef_sorted(i,:)
|
|
else
|
|
inongen += 1
|
|
nongen(inongen) = i
|
|
endif
|
|
enddo
|
|
|
|
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
|
|
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
|
|
do i=1,inongen
|
|
psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
|
|
psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
|
|
psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
|
|
end do
|
|
|
|
END_PROVIDER
|
|
|
|
|