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Level shift was misplaced

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This commit is contained in:
Anthony Scemama 2016-01-18 23:11:55 +01:00
parent 42613a384f
commit 824c539800
1 changed files with 5 additions and 5 deletions
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plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -71,8 +71,12 @@
! Insert level shift here ! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_tot_num do i = elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,i) += level_shift F(i,i) += level_shift
enddo enddo
n = mo_tot_num n = mo_tot_num
@ -111,10 +115,6 @@
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
deallocate(work, iwork, F) deallocate(work, iwork, F)
! Remove level shift
do i = elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,i) -= level_shift
enddo
! endif ! endif