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70 lines
2.5 KiB
Fortran
70 lines
2.5 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators_CAS ]
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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 :: good
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integer, external :: number_of_holes,number_of_particles
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call write_time(6)
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N_det_generators_CAS = 0
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do i=1,N_det
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good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
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if (good) then
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N_det_generators_CAS += 1
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endif
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enddo
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N_det_generators_CAS = max(N_det_generators_CAS,1)
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call write_int(6,N_det_generators_CAS,'Number of generators_CAS')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_CAS, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators_CAS, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen_CAS, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen_CAS, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_CAS_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 gen_CASerator 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 :: good
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integer, external :: number_of_holes,number_of_particles
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integer, allocatable :: nongen_CAS(:)
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integer :: inongen_CAS
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allocate(nongen_CAS(N_det))
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inongen_CAS = 0
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m=0
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do i=1,N_det
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good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
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if (good) then
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m = m+1
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psi_det_sorted_gen_CAS_order(i) = m
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do k=1,N_int
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psi_det_generators_CAS(k,1,m) = psi_det_sorted(k,1,i)
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psi_det_generators_CAS(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_coef_generators_CAS(m,:) = psi_coef_sorted(i,:)
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else
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inongen_CAS += 1
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nongen_CAS(inongen_CAS) = i
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endif
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enddo
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ASSERT (m == N_det_generators_CAS)
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psi_det_sorted_gen_CAS(:,:,:N_det_generators_CAS) = psi_det_generators_CAS(:,:,:N_det_generators_CAS)
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psi_coef_sorted_gen_CAS(:N_det_generators_CAS, :) = psi_coef_generators_CAS(:N_det_generators_CAS, :)
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do i=1,inongen_CAS
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psi_det_sorted_gen_CAS_order(nongen_CAS(i)) = N_det_generators_CAS+i
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psi_det_sorted_gen_CAS(:,:,N_det_generators_CAS+i) = psi_det_sorted(:,:,nongen_CAS(i))
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psi_coef_sorted_gen_CAS(N_det_generators_CAS+i, :) = psi_coef_sorted(nongen_CAS(i),:)
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end do
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END_PROVIDER
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