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CISD_SC2_selected works

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This commit is contained in:
Manu 2014-06-04 17:22:09 +02:00
parent dbb1a7b7f9
commit 61574b3fa0
3 changed files with 79 additions and 6 deletions
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14
src/CISD_selected/cisd_selection.irp.f
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@ -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

68
src/CIS_dressed/CIS_D_lapack.irp.f Normal file
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@ -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*,'<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_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

3
src/MP2/README.rst
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@ -8,6 +8,9 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
Undocumented
Needed Modules