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https://github.com/LCPQ/quantum_package
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69 lines
2.4 KiB
Fortran
69 lines
2.4 KiB
Fortran
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)+ nuclear_repulsion
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print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D_dt(i)+ nuclear_repulsion
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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_dt(i) - eigenvalues_CIS_dress_D_dt(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_dt(i) - eigenvalues_CIS_dress_D_dt(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_dt(i) - eigenvalues_CIS_dress_D_dt(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_dt(i) - eigenvalues_CIS_dress_D_dt(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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