mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-06 08:05:58 +02:00
84 lines
2.6 KiB
Fortran
84 lines
2.6 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_generators ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of generator detetrminants
|
|
END_DOC
|
|
integer :: i,k,l
|
|
logical :: good
|
|
integer, external :: number_of_holes,number_of_particles
|
|
call write_time(6)
|
|
N_det_generators = 0
|
|
do i=1,N_det
|
|
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
|
if (good) 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,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
|
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! For Single reference wave functions, the generator is the
|
|
! Hartree-Fock determinant
|
|
END_DOC
|
|
integer :: i, k, l, m
|
|
logical :: good
|
|
integer, external :: number_of_holes,number_of_particles
|
|
integer, allocatable :: nongen(:)
|
|
integer :: inongen
|
|
|
|
allocate(nongen(N_det))
|
|
|
|
inongen = 0
|
|
m=0
|
|
do i=1,N_det
|
|
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
|
if (good) 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
|
|
|
|
BEGIN_PROVIDER [ integer, size_select_max]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Size of the select_max array
|
|
END_DOC
|
|
size_select_max = 10000
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Memo to skip useless selectors
|
|
END_DOC
|
|
select_max = huge(1.d0)
|
|
END_PROVIDER
|
|
|