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changed the test routines in dav_general_mat
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@ -434,6 +434,9 @@ subroutine hcalc_template(v,u,N_st,sze)
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v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
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enddo
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enddo
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do i = 1, sze
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v(i,istate) += u(i,istate) * nuclear_repulsion
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enddo
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enddo
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end
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@ -31,12 +31,13 @@ subroutine routine
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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)
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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 + nuclear_repulsion
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print*,'energies = ',energies
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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 + nuclear_repulsion
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print*,'energies = ',energies
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end
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