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https://github.com/QuantumPackage/qp2.git
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146 lines
5.0 KiB
Fortran
146 lines
5.0 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_cas_complex, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ complex*16, psi_cas_coef_complex, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_cas_complex, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_cas_complex ]
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implicit none
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BEGIN_DOC
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! |CAS| wave function, defined from the application of the |CAS| bitmask on the
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! determinants. idx_cas gives the indice of the |CAS| determinant in psi_det.
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END_DOC
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integer :: i, k, l
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logical :: good
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n_det_cas_complex = 0
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do i=1,N_det
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do l = 1, N_states
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psi_cas_coef_complex(i,l) = (0.d0,0.d0)
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enddo
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(act_bitmask(k,1)), psi_det(k,1,i)) == &
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iand(not(act_bitmask(k,1)), hf_bitmask(k,1)) ) .and. ( &
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iand(not(act_bitmask(k,2)), psi_det(k,2,i)) == &
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iand(not(act_bitmask(k,2)), hf_bitmask(k,2)) )
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enddo
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if (good) then
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exit
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endif
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if (good) then
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n_det_cas_complex = n_det_cas_complex+1
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do k=1,N_int
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psi_cas_complex(k,1,n_det_cas_complex) = psi_det(k,1,i)
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psi_cas_complex(k,2,n_det_cas_complex) = psi_det(k,2,i)
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enddo
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idx_cas(n_det_cas_complex) = i
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do k=1,N_states
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psi_cas_coef_complex(n_det_cas_complex,k) = psi_coef_complex(i,k)
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enddo
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endif
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enddo
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call write_int(6,n_det_cas_complex, 'Number of determinants in the CAS')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_cas_sorted_bit_complex, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ complex*16, psi_cas_coef_sorted_bit_complex, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! |CAS| determinants sorted to accelerate the search of a random determinant in the wave
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! function.
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END_DOC
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call sort_dets_by_det_search_key_complex(n_det_cas_complex, psi_cas_complex, psi_cas_coef_complex, size(psi_cas_coef_complex,1), &
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psi_cas_sorted_bit_complex, psi_cas_coef_sorted_bit_complex, N_states)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas_complex, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ complex*16, psi_non_cas_coef_complex, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_non_cas_complex, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_non_cas_complex ]
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implicit none
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BEGIN_DOC
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! Set of determinants which are not part of the |CAS|, defined from the application
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! of the |CAS| bitmask on the determinants.
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! idx_non_cas gives the indice of the determinant in psi_det.
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END_DOC
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integer :: i_non_cas,j,k
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integer :: degree
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logical :: in_cas
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i_non_cas =0
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do k=1,N_det
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in_cas = .False.
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do j=1,N_det_cas_complex
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call get_excitation_degree(psi_cas_complex(1,1,j), psi_det(1,1,k), degree, N_int)
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if (degree == 0) then
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in_cas = .True.
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exit
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endif
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enddo
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if (.not.in_cas) then
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double precision :: hij
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i_non_cas += 1
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do j=1,N_int
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psi_non_cas_complex(j,1,i_non_cas) = psi_det(j,1,k)
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psi_non_cas_complex(j,2,i_non_cas) = psi_det(j,2,k)
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enddo
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do j=1,N_states
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psi_non_cas_coef_complex(i_non_cas,j) = psi_coef_complex(k,j)
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enddo
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idx_non_cas_complex(i_non_cas) = k
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endif
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enddo
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N_det_non_cas_complex = i_non_cas
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas_sorted_bit_complex, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ complex*16, psi_non_cas_coef_sorted_bit_complex, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! |CAS| determinants sorted to accelerate the search of a random determinant in the wave
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! function.
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END_DOC
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!TODO: should this be n_det_non_cas_complex?
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call sort_dets_by_det_search_key_complex(N_det_cas_complex, psi_non_cas_complex, psi_non_cas_coef_complex, size(psi_non_cas_coef_complex,1), &
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psi_non_cas_sorted_bit_complex, psi_non_cas_coef_sorted_bit_complex, N_states)
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, H_matrix_cas_complex, (N_det_cas_complex,N_det_cas_complex)]
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implicit none
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integer :: i,j
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complex*16 :: hij
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do i = 1, N_det_cas_complex
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do j = 1, N_det_cas_complex
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call i_h_j_complex(psi_cas_complex(1,1,i),psi_cas_complex(1,1,j),N_int,hij)
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H_matrix_cas_complex(i,j) = hij
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, psi_coef_cas_diagonalized_complex, (N_det_cas_complex,N_states)]
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&BEGIN_PROVIDER [double precision, psi_cas_energy_diagonalized_complex, (N_states)]
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implicit none
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integer :: i,j
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double precision, allocatable :: eigenvalues(:)
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complex*16, allocatable :: eigenvectors(:,:)
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allocate (eigenvectors(size(H_matrix_cas,1),N_det_cas))
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allocate (eigenvalues(N_det_cas))
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call lapack_diag_complex(eigenvalues,eigenvectors, &
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H_matrix_cas_complex,size(H_matrix_cas_complex,1),N_det_cas_complex)
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do i = 1, N_states
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psi_cas_energy_diagonalized_complex(i) = eigenvalues(i)
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do j = 1, N_det_cas_complex
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psi_coef_cas_diagonalized_complex(j,i) = eigenvectors(j,i)
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enddo
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enddo
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END_PROVIDER
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