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correct SCF loop in RHF

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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
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8
src/Parquet/RParquet.f90
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@ -133,9 +133,6 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
n_it_1b = 0 n_it_1b = 0
err_1b = 1d0 err_1b = 1d0
n_it_2b = 0
err_2b = 1d0
eQP(:) = eHF(:) eQP(:) = eHF(:)
eOld(:) = eHF(:) eOld(:) = eHF(:)
@ -173,6 +170,11 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
write(*,*)'=====================================' write(*,*)'====================================='
write(*,*) write(*,*)
! Initialization
n_it_2b = 0
err_2b = 1d0
!-----------------------------------------! !-----------------------------------------!
! Main loop for two-body self-consistency ! ! Main loop for two-body self-consistency !
!-----------------------------------------! !-----------------------------------------!