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37 lines
1.1 KiB
Fortran
37 lines
1.1 KiB
Fortran
program dmc_dress
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implicit none
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BEGIN_DOC
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! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
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! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
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!
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END_DOC
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read_wf = .True.
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touch read_wf
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! call pre
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call routine
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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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end
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subroutine pre
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implicit none
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double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:)
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integer :: i
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allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1))
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left(1,1:N_det) = psi_coef(1:N_det,1)
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right(1:N_det,1) = psi_coef(1:N_det,1)
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tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
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res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
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print *, 'E_in = ', res(1,1)
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do i=1,N_det
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print *, 'HPsi/c0 = ', tmp(i,1)/psi_coef(i,1)
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enddo
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end
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subroutine routine
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implicit none
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psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
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print*,'N_det = ',N_det
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print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion
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SOFT_TOUCH psi_coef
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end
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