PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-06 15:14:55 +02:00
Code Releases Activity

correct SCF loop in RHF

Browse Source
This commit is contained in:
Antoine Marie 2025-04-03 15:53:19 +02:00
parent 992c65b497
commit e39c90723a
1 changed files with 5 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/Parquet/RParquet.f90
View File

@ -133,9 +133,6 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
n_it_1b = 0
err_1b = 1d0
n_it_2b = 0
err_2b = 1d0
eQP(:) = eHF(:)
eOld(:) = eHF(:)
@ -173,6 +170,11 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
write(*,*)'====================================='
write(*,*)
! Initialization
n_it_2b = 0
err_2b = 1d0
!-----------------------------------------!
! Main loop for two-body self-consistency !
!-----------------------------------------!