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https://github.com/LCPQ/quantum_package
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70 lines
1.7 KiB
Fortran
70 lines
1.7 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_det_ref ]
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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,j,k
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N_det_ref = N_det_cas
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do i=1,N_det_ref
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do k=1,N_int
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psi_ref(k,1,i) = psi_cas(k,1,i)
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psi_ref(k,2,i) = psi_cas(k,2,i)
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enddo
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idx_ref(i) = idx_cas(i)
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enddo
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do k=1,N_states
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do i=1,N_det_ref
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psi_ref_coef(i,k) = psi_cas_coef(i,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! Normalized coefficients of the reference
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END_DOC
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integer :: i,j,k
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do k=1,N_states
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do j=1,N_det_ref
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psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
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enddo
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call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! Projection of the CAS wave function on the restart wave function.
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END_DOC
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integer :: i,j,k
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integer, save :: ifirst
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if(ifirst == 0)then
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ifirst = 1
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do i=1,N_det_ref
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do k=1,N_int
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psi_ref_restart(k,1,i) = psi_cas(k,1,i)
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psi_ref_restart(k,2,i) = psi_cas(k,2,i)
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_ref
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psi_ref_coef_restart(i,k) = psi_cas_coef(i,k)
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enddo
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enddo
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endif
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END_PROVIDER
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