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added some documentation in the README.rst for dav_general_mat
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@ -1,4 +1,13 @@
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========
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===============
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test_dav
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dav_general_mat
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========
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===============
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This modules allows to use the Davidson Algorithm for general squared symmetric matrices
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You have two options :
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a) the routine "davidson_general" to whom you pass the matrix you want to diagonalize
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b) the routine "davidson_general_ext_rout" to whom you pass the subroutine that realizes v = H u
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See the routines in "test_dav.irp.f" for a clear example.
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@ -22,11 +22,14 @@ subroutine routine
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sze = N_det
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sze = N_det
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dim_in = sze
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dim_in = sze
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dressing_state = 0
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dressing_state = 0
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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))
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allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
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u_in = 0.d0
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u_in = 0.d0
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do i = 1, N_st
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do i = 1, N_st
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u_in(1,i) = 1.d0
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u_in(1,i) = 1.d0
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enddo
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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 i = 1, sze
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do j = 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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h_mat(j,i) = H_matrix_all_dets(j,i)
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@ -37,6 +40,8 @@ subroutine routine
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provide nthreads_davidson
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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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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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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,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
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call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
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print*,'energies = ',energies
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print*,'energies = ',energies
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end
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end
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