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modified output in SC2
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@ -50,10 +50,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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enddo
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enddo
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endif
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endif
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call write_time(output_SC2)
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call write_time(output_Dets)
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write(output_SC2,'(A)') ''
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write(output_Dets,'(A)') ''
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write(output_SC2,'(A)') 'CISD SC2'
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write(output_Dets,'(A)') 'CISD SC2'
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write(output_SC2,'(A)') '========'
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write(output_Dets,'(A)') '========'
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(sze,N_st, &
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!$OMP SHARED(sze,N_st, &
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!$OMP H_jj_ref,Nint,dets_in,u_in) &
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!$OMP H_jj_ref,Nint,dets_in,u_in) &
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@ -120,7 +120,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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enddo
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enddo
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if(sze>1000)then
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if(sze>1000)then
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call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_SC2)
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call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
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else
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else
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do i = 1,sze
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do i = 1,sze
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H_matrix_tmp(i,i) = H_jj_dressed(i)
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H_matrix_tmp(i,i) = H_jj_dressed(i)
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@ -141,18 +141,18 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
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e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
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e_corr_double += e_corr_array(i)
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e_corr_double += e_corr_array(i)
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enddo
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enddo
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write(output_SC2,'(A,I3)') 'SC2 Iteration ', iter
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write(output_Dets,'(A,I3)') 'SC2 Iteration ', iter
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write(output_SC2,'(A)') '------------------'
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write(output_Dets,'(A)') '------------------'
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write(output_SC2,'(A)') ''
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write(output_Dets,'(A)') ''
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write(output_SC2,'(A)') '===== ================'
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write(output_Dets,'(A)') '===== ================'
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write(output_SC2,'(A)') 'State Energy '
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write(output_Dets,'(A)') 'State Energy '
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write(output_SC2,'(A)') '===== ================'
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write(output_Dets,'(A)') '===== ================'
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do i=1,N_st
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do i=1,N_st
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write(output_SC2,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
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write(output_Dets,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
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enddo
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enddo
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write(output_SC2,'(A)') '===== ================'
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write(output_Dets,'(A)') '===== ================'
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write(output_SC2,'(A)') ''
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write(output_Dets,'(A)') ''
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call write_double(output_SC2,(e_corr_double - e_corr_double_before),&
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call write_double(output_Dets,(e_corr_double - e_corr_double_before),&
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'Delta(E_corr)')
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'Delta(E_corr)')
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converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10
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converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10
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if (converged) then
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if (converged) then
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@ -162,7 +162,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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enddo
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enddo
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call write_time(output_SC2)
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call write_time(output_Dets)
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end
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end
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@ -6,11 +6,11 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
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integer :: j
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integer :: j
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character*(8) :: st
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character*(8) :: st
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call write_time(output_SC2)
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call write_time(output_Dets)
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do j=1,N_states
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do j=1,N_states
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CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
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CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
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write(st,'(I4)') j
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write(st,'(I4)') j
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call write_double(output_SC2,CI_SC2_energy(j),'Energy of state '//trim(st))
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call write_double(output_Dets,CI_SC2_energy(j),'Energy of state '//trim(st))
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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@ -32,7 +32,7 @@ END_PROVIDER
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call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
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call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
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size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_SC2)
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size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_Dets)
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END_PROVIDER
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END_PROVIDER
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subroutine diagonalize_CI_SC2
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subroutine diagonalize_CI_SC2
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