mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 05:13:53 +01:00
109 lines
3.1 KiB
Fortran
109 lines
3.1 KiB
Fortran
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program print
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read_wf = .True.
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touch read_wf
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call provide_all_stuffs
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end
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subroutine provide_all_stuffs
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implicit none
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provide ref_hamiltonian_matrix dressing_ref_hamiltonian
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integer :: i,j,istate
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double precision, allocatable :: psi_restart_ref_normalized(:),psi_ref_zeroth_order(:),psi_ref_dressed(:)
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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double precision, allocatable :: H_dressed(:,:)
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double precision, allocatable :: H_print(:,:)
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double precision :: accu_norm
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allocate (H_dressed(N_det_ref,N_det_ref))
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allocate (H_print(N_det_ref,N_det_ref))
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allocate (psi_restart_ref_normalized(N_det_ref))
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allocate (psi_ref_zeroth_order(N_det_ref))
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print*,'# nuclear_repulsion = ',nuclear_repulsion
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allocate (psi_ref_dressed(N_det_ref))
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allocate (eigvalues(N_det_ref))
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allocate (eigvectors(N_det_ref,N_det_ref))
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do istate= 1, N_states
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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H_print(i,j) = ref_hamiltonian_matrix(j,i)
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enddo
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enddo
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do i = 1, N_det_ref
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H_print(i,i) -= ref_hamiltonian_matrix(1,1)
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enddo
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print*,'Ref Hamiltonian matrix emelent = ',ref_hamiltonian_matrix(1,1)
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print*,'ISTATE = ',istate
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accu_norm = 0.d0
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do i = 1, N_det_ref
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accu_norm += psi_ref_coef(i,1) * psi_ref_coef(i,1)
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enddo
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print*,'accu_norm = ',accu_norm
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accu_norm = 1.d0/dsqrt(accu_norm)
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do i = 1, N_det_ref
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psi_restart_ref_normalized(i) = psi_ref_coef(i,istate)* accu_norm
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enddo
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print*,'-------------------'
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print*,'-------------------'
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print*,'CAS MATRIX '
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print*,''
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do i = 1, N_det_ref
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write(*,'(10(F8.5 ,4X))') H_print(i,:)
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enddo
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print*,''
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print*,'-------------------'
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print*,'-------------------'
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print*,'CAS MATRIX DRESSING'
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print*,''
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do i = 1, N_det_ref
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write(*,'(10(F8.5 ,4X))') dressing_ref_hamiltonian(i,:,istate)
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enddo
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print*,''
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print*,'-------------------'
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print*,'-------------------'
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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H_dressed(j,i) = ref_hamiltonian_matrix(j,i) + dressing_ref_hamiltonian(j,i,istate)
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H_print(i,j) += dressing_ref_hamiltonian(j,i,istate)
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enddo
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enddo
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print*,''
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print*,'-------------------'
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print*,'-------------------'
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print*,'TOTAL DRESSED H MATRIX '
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print*,''
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do i = 1, N_det_ref
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write(*,'(10(F8.5 ,4X))') H_print(i,:)
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enddo
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print*,''
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print*,''
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print*,''
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call lapack_diagd(eigvalues,eigvectors,ref_hamiltonian_matrix,n_det_ref,n_det_ref)
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do i = 1, N_det_ref
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psi_ref_zeroth_order(i) = eigvectors(i,istate)
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enddo
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call lapack_diagd(eigvalues,eigvectors,H_dressed,n_det_ref,n_det_ref)
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do i = 1, N_det_ref
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psi_ref_dressed(i) = eigvectors(i,istate)
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enddo
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print*,'E+PT2 = ',eigvalues(istate) + nuclear_repulsion
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do i = 1, N_det_ref
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write(*,'(10(F10.7 ,4X))') psi_ref_coef(i,istate)/psi_ref_coef(1,istate), psi_ref_dressed(i)/psi_ref_dressed(1),psi_ref_zeroth_order(i)/psi_ref_zeroth_order(1)
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enddo
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enddo
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deallocate (H_dressed)
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deallocate (H_print)
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deallocate (psi_restart_ref_normalized)
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deallocate (psi_ref_zeroth_order)
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deallocate (psi_ref_dressed)
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deallocate (eigvalues)
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deallocate (eigvectors)
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end
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