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https://github.com/LCPQ/quantum_package
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59 lines
1.3 KiB
Fortran
59 lines
1.3 KiB
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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provide one_anhil_one_creat_inact_virt
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end
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subroutine routine_2
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implicit none
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integer :: i,j,degree
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double precision :: hij
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do i =1, n_core_inact_orb
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write(*,'(I3,x,100(F16.10,X))')list_core_inact(i),fock_core_inactive_total_spin_trace(list_core_inact(i),1)
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enddo
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print*,''
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do i =1, n_virt_orb
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write(*,'(I3,x,100(F16.10,X))')list_virt(i),fock_virt_total_spin_trace(list_virt(i),1)
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enddo
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stop
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do i = 1, n_virt_orb
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do j = 1, n_inact_orb
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if(dabs(one_anhil_one_creat_inact_virt(j,i,1)) .lt. 1.d-10)cycle
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write(*,'(I3,x,I3,X,100(F16.10,X))')list_virt(i),list_inact(j),one_anhil_one_creat_inact_virt(j,i,1)
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enddo
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enddo
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end
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subroutine routine_3
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implicit none
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double precision,allocatable :: matrix_1h2p(:,:,:)
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double precision :: accu(2)
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allocate (matrix_1h2p(N_det_ref,N_det_ref,N_states))
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integer :: i,j,istate
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accu = 0.d0
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matrix_1h2p = 0.d0
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!call H_apply_mrpt_1h2p(matrix_1h2p,N_det_ref)
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call give_1h2p_contrib(matrix_1h2p)
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do istate = 1, N_states
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do i = 1, N_det
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do j = 1, N_det
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accu(istate) += matrix_1h2p(i,j,istate) * psi_coef(i,istate) * psi_coef(j,istate)
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enddo
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enddo
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print*,accu(istate)
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enddo
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call contrib_1h2p_dm_based(accu)
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print*,accu(:)
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deallocate (matrix_1h2p)
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end
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