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80 lines
2.3 KiB
Fortran
80 lines
2.3 KiB
Fortran
program test_dav
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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print *, 'Hello world'
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read_wf = .True.
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touch read_wf
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PROVIDE threshold_davidson nthreads_davidson
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call routine
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call test_dav_dress
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end
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subroutine routine
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implicit none
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double precision, allocatable :: u_in(:,:), H_jj(:), energies(:),h_mat(:,:)
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integer :: dim_in,sze,N_st,N_st_diag_in
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logical :: converged
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integer :: i,j
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external hcalc_template
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N_st = N_states
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N_st_diag_in = N_states_diag
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sze = N_det
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dim_in = sze
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!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
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allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st_diag_in))
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u_in = 0.d0
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do i = 1, N_st
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u_in(1,i) = 1.d0
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enddo
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!!! Matrix "h_mat" is the matrix we want to diagonalize with the first routine
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!!! "davidson_general"
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do i = 1, sze
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do j = 1, sze
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h_mat(j,i) = H_matrix_all_dets(j,i)
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enddo
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H_jj(i) = H_mat(i,i) + nuclear_repulsion
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h_mat(i,i) = H_mat(i,i) + nuclear_repulsion
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enddo
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provide nthreads_davidson
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call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
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print*,'energies = ',energies
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!!! hcalc_template is the routine that computes v = H u
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!!! and you can use the routine "davidson_general_ext_rout"
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call davidson_general_ext_rout(u_in,H_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc_template)
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print*,'energies = ',energies
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end
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subroutine test_dav_dress
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implicit none
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double precision, allocatable :: u_in(:,:), H_jj(:), energies(:)
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integer :: sze,N_st,N_st_diag_in,dressing_state
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logical :: converged
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integer :: i,j
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external hcalc_template
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double precision, allocatable :: dressing_vec(:)
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integer :: idress
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N_st = N_states
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N_st_diag_in = N_states_diag
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sze = N_det
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dressing_state = 0
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idress = 1
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!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
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allocate(u_in(sze,N_st_diag_in),H_jj(sze),energies(N_st_diag_in))
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allocate(dressing_vec(sze))
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dressing_vec = 0.d0
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u_in = 0.d0
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do i = 1, N_st
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u_in(1,i) = 1.d0
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enddo
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do i = 1, sze
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H_jj(i) = H_matrix_all_dets(i,i) + nuclear_repulsion
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enddo
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print*,'dressing davidson '
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call davidson_general_ext_rout_dressed(u_in,H_jj,energies,sze,N_st,N_st_diag_in,dressing_state,dressing_vec,idress,converged,hcalc_template)
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print*,'energies(1) = ',energies(1)
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end
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