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few modif in save tc-wf for qmcchem
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@ -1,5 +1,18 @@
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program save_bitcpsileft_for_qmcchem
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implicit none
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read_wf = .True.
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TOUCH read_wf
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call main()
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end
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subroutine main()
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implicit none
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integer :: iunit
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logical :: exists
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double precision :: e_ref
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@ -46,7 +59,7 @@ program save_bitcpsileft_for_qmcchem
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close(iunit)
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end
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end subroutine main
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! --
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@ -61,12 +74,18 @@ subroutine write_lr_spindeterminants()
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PROVIDE psi_bitcleft_bilinear_matrix_values
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print *, ' saving left determinants'
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print *, ' assuming save_for_qmc called before to save right determinants'
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print *, ' N_det = ', N_det
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print *, ' N_states = ', N_states
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allocate(buffer(N_det,N_states))
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do l = 1, N_states
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do k = 1, N_det
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buffer(k,l) = psi_bitcleft_bilinear_matrix_values(k,l)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
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deallocate(buffer)
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