diff --git a/src/Parquet/RParquet.f90 b/src/Parquet/RParquet.f90 index 6860ee3..312f1a1 100644 --- a/src/Parquet/RParquet.f90 +++ b/src/Parquet/RParquet.f90 @@ -88,7 +88,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i ! DIIS integer :: n_diis_1b,n_diis_2b - double precision :: rcond_1b + double precision :: rcond_1b,rcond_2b double precision,allocatable :: err_diis_1b(:,:) double precision,allocatable :: eQP_diis(:,:) @@ -160,6 +160,9 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i allocate(err_diis_1b(nOrb,max_diis_1b),eQP_diis(nOrb,max_diis_1b)) + mem = mem + size(err_diis_1b) + size(eQP_diis) + write(*,'(1X,A50,4X,F6.3,A3)') 'Memory usage in RParquet = ',mem*dp_in_GB,' GB' + rcond_1b = 1d0 n_diis_1b = 0 err_diis_1b(:,:) = 0d0 @@ -207,7 +210,12 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i write(*,*)'=====================================' write(*,*) -! Initialization + ! DIIS for two-body part + + rcond_2b = 0d0 + n_diis_2b = 0 + + ! Initialization n_it_2b = 0 err_2b = 1d0