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81 lines
2.5 KiB
Fortran
81 lines
2.5 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators_HF_SD ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of generators is 1 : the
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! Hartree-Fock determinant
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END_DOC
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N_det_generators_HF_SD = 0
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integer :: i,degree
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double precision :: thr
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double precision :: accu
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accu = 0.d0
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thr = threshold_generators
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,i),degree,N_int)
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if(degree.le.2.and. accu .le. thr )then
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accu += psi_coef_sorted(i,1)**2
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N_det_generators_HF_SD += 1
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endif
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enddo
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!print*,''
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!print*,'N_det_generators_HF_SD = ',N_det_generators_HF_SD
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_HF_SD, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators_HF_SD, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen_HF_SD, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen_HF_SD, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_HF_SD_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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psi_det_generators_HF_SD = 0_bit_kind
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integer :: i,j,k
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integer :: degree
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double precision :: thr
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double precision :: accu
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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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thr = threshold_generators
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accu = 0.d0
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k = 0
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inongen = 0
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do j=1,N_det
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call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,j),degree,N_int)
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if(degree.le.2.and. accu.le.thr )then
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accu += psi_coef_sorted(j,1)**2
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k += 1
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psi_det_sorted_gen_HF_SD_order(j) = k
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do i = 1, N_int
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psi_det_generators_HF_SD(i,1,k) = psi_det_sorted(i,1,j)
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psi_det_generators_HF_SD(i,2,k) = psi_det_sorted(i,2,j)
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enddo
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do i = 1, N_states
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psi_coef_generators_HF_SD(k,i) = psi_coef_sorted(j,i)
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enddo
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else
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inongen += 1
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nongen(inongen) = j
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endif
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end do
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psi_det_sorted_gen_HF_SD(:,:,:N_det_generators_HF_SD) = psi_det_generators_HF_SD(:,:,:N_det_generators_HF_SD)
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psi_coef_sorted_gen_HF_SD(:N_det_generators_HF_SD, :) = psi_coef_generators_HF_SD(:N_det_generators_HF_SD, :)
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do i=1,inongen
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psi_det_sorted_gen_HF_SD_order(nongen(i)) = N_det_generators_HF_SD+i
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psi_det_sorted_gen_HF_SD(:,:,N_det_generators_HF_SD+i) = psi_det_sorted(:,:,nongen(i))
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psi_coef_sorted_gen_HF_SD(N_det_generators_HF_SD+i, :) = psi_coef_sorted(nongen(i),:)
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end do
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END_PROVIDER
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