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changed the test routines in dav_general_mat

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This commit is contained in:
Emmanuel Giner 2021-07-02 16:48:20 +02:00
parent 9cdb127e33
commit ff87f67cb7
2 changed files with 7 additions and 3 deletions
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3
src/dav_general_mat/dav_ext_rout.irp.f
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@ -434,6 +434,9 @@ subroutine hcalc_template(v,u,N_st,sze)
v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate) v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
enddo enddo
enddo enddo
do i = 1, sze
v(i,istate) += u(i,istate) * nuclear_repulsion
enddo
enddo enddo
end end

7
src/dav_general_mat/test_dav.irp.f
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@ -31,12 +31,13 @@ subroutine routine
do j = 1, sze do j = 1, sze
h_mat(j,i) = H_matrix_all_dets(j,i) h_mat(j,i) = H_matrix_all_dets(j,i)
enddo enddo
H_jj(i) = H_mat(i,i) H_jj(i) = H_mat(i,i) + nuclear_repulsion
h_mat(i,i) = H_mat(i,i) + nuclear_repulsion
enddo enddo
provide nthreads_davidson provide nthreads_davidson
call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat) call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
print*,'energies = ',energies + nuclear_repulsion print*,'energies = ',energies
call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template) call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
print*,'energies = ',energies + nuclear_repulsion print*,'energies = ',energies
end end