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