mirror of https://gitlab.com/scemama/qmcchem.git
43 lines
1.1 KiB
Fortran
43 lines
1.1 KiB
Fortran
BEGIN_PROVIDER [ logical, use_svd ]
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&BEGIN_PROVIDER [ integer, n_svd_coefs_full ]
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implicit none
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BEGIN_DOC
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! If true, use SVD wave function
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END_DOC
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n_svd_coefs_full = -1
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call get_spindeterminants_n_svd_coefs(n_svd_coefs_full)
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use_svd = n_svd_coefs_full > 0
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if (.not.use_SVD) then
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n_svd_coefs_full = 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_svd_coefs ]
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implicit none
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BEGIN_DOC
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! If true, use SVD wave function
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END_DOC
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integer :: i
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do i=1,n_svd_coefs_full
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if (psi_svd_coefs(i) < ci_threshold) then
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exit
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endif
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! print *, i, psi_svd_coefs(i)
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n_svd_coefs = n_svd_coefs+1
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_svd_coefs, ( n_svd_coefs_full) ]
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&BEGIN_PROVIDER [ double precision, psi_svd_alpha, (det_alpha_num, n_svd_coefs_full) ]
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&BEGIN_PROVIDER [ double precision, psi_svd_beta , (det_beta_num , n_svd_coefs_full) ]
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implicit none
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BEGIN_DOC
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! !!!
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! truncated SVD
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END_DOC
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call get_spindeterminants_psi_svd_coefs(psi_svd_coefs)
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call get_spindeterminants_psi_svd_alpha(psi_svd_alpha)
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call get_spindeterminants_psi_svd_beta(psi_svd_beta)
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END_PROVIDER
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