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https://github.com/LCPQ/quantum_package
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62 lines
1.3 KiB
Fortran
62 lines
1.3 KiB
Fortran
program det_svd
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implicit none
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BEGIN_DOC
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! Computes the SVD of the Alpha x Beta determinant coefficient matrix
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END_DOC
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integer :: i,j,k
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read_wf = .True.
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TOUCH read_wf
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print *, 'SVD matrix before filling'
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print *, '========================='
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print *, ''
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print *, 'N_det = ', N_det
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print *, 'N_det_alpha = ', N_det_alpha_unique
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print *, 'N_det_beta = ', N_det_beta_unique
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print *, ''
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! do i=1,N_det_alpha_unique
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! do j=1,N_det_beta_unique
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! print *, i,j,psi_svd_matrix(i,j,:)
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! enddo
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! enddo
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print *, ''
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print *, 'Energy = ', ci_energy
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print *, ''
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print *, psi_svd_coefs(1:20,1)
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call generate_all_alpha_beta_det_products
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print *, ''
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print *, 'Energy = ', ci_energy
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print *, ''
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print *, 'SVD matrix after filling'
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print *, '========================'
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print *, ''
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print *, 'N_det = ', N_det
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print *, 'N_det_alpha = ', N_det_alpha_unique
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print *, 'N_det_beta = ', N_det_beta_unique
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print *, ''
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print *, ''
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call diagonalize_ci
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print *, 'Energy = ', ci_energy
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do i=1,N_det_alpha_unique
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do j=1,N_det_beta_unique
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do k=1,N_states
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if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
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psi_svd_matrix(i,j,k) = 0.d0
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endif
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enddo
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enddo
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enddo
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print *, ''
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print *, psi_svd_coefs(1:20,1)
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call save_wavefunction
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end
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