55 lines
1017 B
Fortran
55 lines
1017 B
Fortran
program compute_deltamu_right
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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PROVIDE N_int
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call delta_right()
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end
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! ---
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subroutine delta_right()
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implicit none
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integer :: k
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double precision, allocatable :: delta(:,:)
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print *, j1b_type
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print *, j1b_pen
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print *, mu_erf
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allocate( delta(N_det,N_states) )
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delta = 0.d0
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do k = 1, N_states
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!do k = 1, 1
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! get < I_left | H_mu - H | psi_right >
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!call get_h_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k))
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call get_delta_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k))
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! order as QMCCHEM
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call dset_order(delta(:,k), psi_bilinear_matrix_order, N_det)
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enddo
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! call ezfio_set_dmc_dress_dmc_delta_h(delta)
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deallocate(delta)
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return
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end subroutine delta_right
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! ---
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