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DIIS in parquet 1b with more printing

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This commit is contained in:
Pierre-Francois Loos 2025-04-03 22:19:01 +02:00
parent a168d1be34
commit 8213c47615
1 changed files with 10 additions and 2 deletions
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12
src/Parquet/RParquet.f90
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@ -88,7 +88,7 @@ subroutine RParquet(TDAeh,TDApp,max_diis_1b,max_diis_2b,linearize,eta,ENuc,max_i
! DIIS ! DIIS
integer :: n_diis_1b,n_diis_2b 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 :: err_diis_1b(:,:)
double precision,allocatable :: eQP_diis(:,:) 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)) 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 rcond_1b = 1d0
n_diis_1b = 0 n_diis_1b = 0
err_diis_1b(:,:) = 0d0 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(*,*)'====================================='
write(*,*) write(*,*)
! Initialization ! DIIS for two-body part
rcond_2b = 0d0
n_diis_2b = 0
! Initialization
n_it_2b = 0 n_it_2b = 0
err_2b = 1d0 err_2b = 1d0