LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Code Issues Releases Wiki Activity

Merge pull request #34 from LCPQ/master

Browse Source 
Merge
This commit is contained in:
Thomas Applencourt 2016-01-25 10:50:04 +01:00
commit 0dd6fc2be5
1 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
plugins/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -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