diff --git a/src/CISD_selected/cisd_selection.irp.f b/src/CISD_selected/cisd_selection.irp.f index da73692e..f63a2d84 100644 --- a/src/CISD_selected/cisd_selection.irp.f +++ b/src/CISD_selected/cisd_selection.irp.f @@ -17,13 +17,15 @@ program cisd print*,'' call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st) call diagonalize_CI - print *, 'N_det = ', N_det - print *, 'PT2 = ', pt2 - print *, 'E_old = ', E_old(1) - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', E_old(1)+pt2(1) + print*,'N_det = ',N_det + do i = 1, N_st + print*,'state ',i + print *, 'PT2 = ', pt2(i) + print *, 'E = ', CI_energy(i) + print *, 'E_before +PT2 = ', (E_old(i)+pt2(i)) ! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1)) - E_old(1) = CI_energy(1) + enddo + E_old = CI_energy if (abort_all) then exit endif diff --git a/src/CIS_dressed/CIS_D_lapack.irp.f b/src/CIS_dressed/CIS_D_lapack.irp.f new file mode 100644 index 00000000..7ac8a229 --- /dev/null +++ b/src/CIS_dressed/CIS_D_lapack.irp.f @@ -0,0 +1,68 @@ +program CIS_DT + implicit none + integer :: i + print*,'MP2_dresssing=',mp2_dressing + print*,'standard_doubles=',standard_doubles + print*,'n_state_CIS=',n_state_CIS + print*,'n_core_cis=',n_core_cis + print*,'n_act_cis=',n_act_cis + print*,'' + print*,'nuc repulsion E=',nuclear_repulsion +if (mp2_dressing==.true.) then + print*,'correlation E=',MP2_corr_energy +else + print*,'correlation E=',EN2_corr_energy +endif + do i = 1,n_state_CIS + print*,'' + print*,'i = ',i + print*,'CIS = ',eigenvalues_CIS(i) + print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D(i) + print*,'s2(DdT) = ',s_2_CIS_dress_D_dt(i) + print*,' = ',CIS_states_properties(1,i) + print*,' = ',CIS_states_properties(2,i) + print*,' = ',CIS_states_properties(3,i) + print*,' = ',CIS_states_properties(4,i) + print*,' = ',CIS_states_properties(5,i) + print*,' = ',CIS_states_properties(6,i) + print*,'' + enddo + double precision :: delta_E_CIS,delta_E_CIS_DT,convert + + convert = 1.d0 + print*,'Excitation energies : CIS CIS_DT (Hartree)' + do i = 2, n_state_CIS + delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) + delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) + write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert + enddo + + convert = 27.2114d0 + print*,'Excitation energies : CIS CIS_DT (eV)' + do i = 2, n_state_CIS + delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) + delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) + write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert + enddo + + + convert = 219475d0 + print*,'Excitation energies : CIS CIS_DT (cm-1)' + do i = 2, n_state_CIS + delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) + delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) + write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert + enddo + + convert = 627.51d0 + print*,'Excitation energies : CIS CIS_DT (Kcal/mol)' + do i = 2, n_state_CIS + delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1) + delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1) + write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert + enddo + +!if(save_all_dm_cis)then +! call save_all_density_matrix +!endif +end diff --git a/src/MP2/README.rst b/src/MP2/README.rst index ddb7fc34..7a909344 100644 --- a/src/MP2/README.rst +++ b/src/MP2/README.rst @@ -8,6 +8,9 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. +`cisd `_ + Undocumented + Needed Modules