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CISD_SC2_selected works
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@ -18,12 +18,14 @@ program cisd
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
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call diagonalize_CI
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call diagonalize_CI
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print*,'N_det = ',N_det
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print*,'N_det = ',N_det
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print *, 'PT2 = ', pt2
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do i = 1, N_st
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print *, 'E_old = ', E_old(1)
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print*,'state ',i
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print *, 'E = ', CI_energy
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print *, 'PT2 = ', pt2(i)
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print *, 'E+PT2 = ', E_old(1)+pt2(1)
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print *, 'E = ', CI_energy(i)
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print *, 'E_before +PT2 = ', (E_old(i)+pt2(i))
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! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1))
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! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1))
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E_old(1) = CI_energy(1)
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enddo
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E_old = CI_energy
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if (abort_all) then
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if (abort_all) then
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exit
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exit
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endif
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endif
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68
src/CIS_dressed/CIS_D_lapack.irp.f
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68
src/CIS_dressed/CIS_D_lapack.irp.f
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@ -0,0 +1,68 @@
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program CIS_DT
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implicit none
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integer :: i
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print*,'MP2_dresssing=',mp2_dressing
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print*,'standard_doubles=',standard_doubles
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print*,'n_state_CIS=',n_state_CIS
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print*,'n_core_cis=',n_core_cis
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print*,'n_act_cis=',n_act_cis
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print*,''
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print*,'nuc repulsion E=',nuclear_repulsion
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if (mp2_dressing==.true.) then
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print*,'correlation E=',MP2_corr_energy
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else
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print*,'correlation E=',EN2_corr_energy
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endif
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do i = 1,n_state_CIS
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print*,''
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print*,'i = ',i
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print*,'CIS = ',eigenvalues_CIS(i)
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print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D(i)
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print*,'s2(DdT) = ',s_2_CIS_dress_D_dt(i)
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print*,'<x> = ',CIS_states_properties(1,i)
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print*,'<y> = ',CIS_states_properties(2,i)
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print*,'<z> = ',CIS_states_properties(3,i)
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print*,'<xx> = ',CIS_states_properties(4,i)
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print*,'<yy> = ',CIS_states_properties(5,i)
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print*,'<zz> = ',CIS_states_properties(6,i)
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print*,''
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enddo
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double precision :: delta_E_CIS,delta_E_CIS_DT,convert
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convert = 1.d0
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print*,'Excitation energies : CIS CIS_DT (Hartree)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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enddo
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convert = 27.2114d0
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print*,'Excitation energies : CIS CIS_DT (eV)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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enddo
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convert = 219475d0
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print*,'Excitation energies : CIS CIS_DT (cm-1)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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enddo
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convert = 627.51d0
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print*,'Excitation energies : CIS CIS_DT (Kcal/mol)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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enddo
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!if(save_all_dm_cis)then
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! call save_all_density_matrix
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!endif
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end
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@ -8,6 +8,9 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
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Undocumented
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Needed Modules
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Needed Modules
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