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https://github.com/LCPQ/quantum_package
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52 lines
973 B
Fortran
52 lines
973 B
Fortran
program print_1h2p
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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 routine
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end
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subroutine routine
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implicit none
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double precision,allocatable :: matrix_1h2p(:,:,:)
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allocate (matrix_1h2p(N_det,N_det,N_states))
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integer :: i,j,istate
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do i = 1, N_det
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do j = 1, N_det
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do istate = 1, N_states
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matrix_1h2p(i,j,istate) = 0.d0
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enddo
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enddo
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enddo
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if(.False.)then
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call give_1h2p_contrib(matrix_1h2p)
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double precision :: accu
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accu = 0.d0
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do i = 1, N_det
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do j = 1, N_det
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accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1)
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enddo
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enddo
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print*, 'second order ', accu
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endif
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if(.True.)then
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do i = 1, N_det
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do j = 1, N_det
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do istate = 1, N_states
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matrix_1h2p(i,j,istate) = 0.d0
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enddo
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enddo
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enddo
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call give_1h2p_new(matrix_1h2p)
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accu = 0.d0
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do i = 1, N_det
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do j = 1, N_det
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accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1)
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enddo
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enddo
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endif
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print*, 'third order ', accu
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deallocate (matrix_1h2p)
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end
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