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65 lines
1.7 KiB
Fortran
65 lines
1.7 KiB
Fortran
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! ---
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program test_natorb
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BEGIN_DOC
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! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
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END_DOC
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implicit none
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print *, 'Hello world'
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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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call routine()
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! call test()
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end
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! ---
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subroutine routine()
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implicit none
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double precision, allocatable :: fock_diag(:),eigval(:),leigvec(:,:),reigvec(:,:),mat_ref(:,:)
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allocate(eigval(mo_num),leigvec(mo_num,mo_num),reigvec(mo_num,mo_num),fock_diag(mo_num),mat_ref(mo_num, mo_num))
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double precision, allocatable :: eigval_ref(:),leigvec_ref(:,:),reigvec_ref(:,:)
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allocate(eigval_ref(mo_num),leigvec_ref(mo_num,mo_num),reigvec_ref(mo_num,mo_num))
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double precision :: thr_deg
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integer :: i,n_real,j
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print*,'fock_matrix'
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do i = 1, mo_num
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fock_diag(i) = Fock_matrix_mo(i,i)
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print*,i,fock_diag(i)
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enddo
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thr_deg = 1.d-6
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mat_ref = -one_e_dm_mo
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print*,'diagonalization by block'
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call diag_mat_per_fock_degen(fock_diag,mat_ref,mo_num,thr_deg,leigvec,reigvec,eigval)
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call non_hrmt_bieig( mo_num, mat_ref&
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, leigvec_ref, reigvec_ref&
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, n_real, eigval_ref)
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print*,'TEST ***********************************'
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double precision :: accu_l, accu_r
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do i = 1, mo_num
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accu_l = 0.d0
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accu_r = 0.d0
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do j = 1, mo_num
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accu_r += reigvec_ref(j,i) * reigvec(j,i)
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accu_l += leigvec_ref(j,i) * leigvec(j,i)
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enddo
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print*,i
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write(*,'(I3,X,100(F16.10,X))')i,eigval(i),eigval_ref(i),accu_l,accu_r
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enddo
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end
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