From d9fa986edbe2b40633e9e4fca275604c14888cf6 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Wed, 26 Mar 2025 11:00:33 +0100 Subject: [PATCH] spin orbital parquet converging ! --- src/Parquet/GParquet.f90 | 1 - src/Parquet/RParquet.f90 | 5 ++--- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/src/Parquet/GParquet.f90 b/src/Parquet/GParquet.f90 index f1ac68f..3d23baf 100644 --- a/src/Parquet/GParquet.f90 +++ b/src/Parquet/GParquet.f90 @@ -400,7 +400,6 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF, ! DIIS extrapolation ! !--------------------! - write(*,*) '----------------------------------------' write(*,*) ' Two-body (kernel) convergence ' write(*,*) '----------------------------------------' diff --git a/src/Parquet/RParquet.f90 b/src/Parquet/RParquet.f90 index d419c3c..17a79af 100644 --- a/src/Parquet/RParquet.f90 +++ b/src/Parquet/RParquet.f90 @@ -117,7 +117,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF, allocate(old_eh_sing_Om(nS),old_eh_trip_Om(nS)) allocate(old_ee_sing_Om(nVVs),old_hh_sing_Om(nOOs)) allocate(old_ee_trip_Om(nVVt),old_hh_trip_Om(nOOt)) - allocate(eh_sing_rho(nOrb,nOrb,nS),eh_trip_rho(nOrb,nOrb,nS)) + allocate(eh_sing_rho(nOrb,nOrb,nS+nS),eh_trip_rho(nOrb,nOrb,nS+nS)) allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs)) allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt)) allocate(old_eh_sing_Phi(nOrb,nOrb,nOrb,nOrb),old_eh_trip_Phi(nOrb,nOrb,nOrb,nOrb)) @@ -437,8 +437,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF, deallocate(eh_sing_rho,eh_trip_rho,ee_sing_rho,ee_trip_rho,hh_sing_rho,hh_trip_rho) ! TODO Once we will compute the blocks of kernel starting from the 4-tensors we can move the freeing up ! Memory allocation - allocate(eh_sing_rho(nOrb,nOrb,nS)) - allocate(eh_trip_rho(nOrb,nOrb,nS)) + allocate(eh_sing_rho(nOrb,nOrb,nS+nS),eh_trip_rho(nOrb,nOrb,nS+nS)) allocate(ee_sing_rho(nOrb,nOrb,nVVs),hh_sing_rho(nOrb,nOrb,nOOs)) allocate(ee_trip_rho(nOrb,nOrb,nVVt),hh_trip_rho(nOrb,nOrb,nOOt))