mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 06:02:17 +02:00
69 lines
2.3 KiB
Fortran
69 lines
2.3 KiB
Fortran
program CIS_D
|
|
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(i)
|
|
print*,'<x> = ',CIS_states_properties(1,i)
|
|
print*,'<y> = ',CIS_states_properties(2,i)
|
|
print*,'<z> = ',CIS_states_properties(3,i)
|
|
print*,'<xx> = ',CIS_states_properties(4,i)
|
|
print*,'<yy> = ',CIS_states_properties(5,i)
|
|
print*,'<zz> = ',CIS_states_properties(6,i)
|
|
print*,''
|
|
enddo
|
|
double precision :: delta_E_CIS,delta_E_CIS_D,convert
|
|
|
|
convert = 1.d0
|
|
print*,'Excitation energies : CIS CIS_D (Hartree)'
|
|
do i = 2, n_state_CIS
|
|
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
|
delta_E_CIS_D = 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_D*convert
|
|
enddo
|
|
|
|
convert = 27.2114d0
|
|
print*,'Excitation energies : CIS CIS_D (eV)'
|
|
do i = 2, n_state_CIS
|
|
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
|
delta_E_CIS_D = 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_D*convert
|
|
enddo
|
|
|
|
|
|
convert = 219475d0
|
|
print*,'Excitation energies : CIS CIS_D (cm-1)'
|
|
do i = 2, n_state_CIS
|
|
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
|
delta_E_CIS_D = 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_D*convert
|
|
enddo
|
|
|
|
convert = 627.51d0
|
|
print*,'Excitation energies : CIS CIS_D (Kcal/mol)'
|
|
do i = 2, n_state_CIS
|
|
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
|
delta_E_CIS_D = 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_D*convert
|
|
enddo
|
|
|
|
!if(save_all_dm_cis)then
|
|
! call save_all_density_matrix
|
|
!endif
|
|
end
|