LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-29 16:34:50 +02:00
Code Issues Releases Wiki Activity

Merge branch 'master' into develop

Browse Source
This commit is contained in:
Anthony Scemama 2016-06-16 00:14:14 +02:00
commit 7c523340a2
1 changed files with 208 additions and 210 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/Determinants/diagonalize_CI.irp.f
View File

@ -125,8 +125,6 @@ END_PROVIDER
CI_eigenvectors_s2(i_state+i_other_state) = s2
enddo
deallocate(index_good_state_array,good_state_array)
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
@ -145,6 +143,7 @@ END_PROVIDER
CI_eigenvectors_s2(j) = s2_eigvalues(j)
enddo
endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
! Select the "N_states_diag" states of lowest energy
@ -226,8 +225,6 @@ END_PROVIDER
call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
CI_electronic_energy(i_state + i_other_state) = e_0
enddo
deallocate(index_good_state_array,good_state_array)
else
@ -250,8 +247,9 @@ END_PROVIDER
deallocate(e_array,iorder)
endif
deallocate(s2_eigvalues)
endif
deallocate(index_good_state_array,good_state_array)
endif
END_PROVIDER