From 6ee8083af4ed31050b7d47d3f086e7e7ecc8f805 Mon Sep 17 00:00:00 2001
From: Matthias Redies <m.redies@fz-juelich.de>
Date: Thu, 9 Apr 2020 08:58:57 +0200
Subject: [PATCH] fix memory error for @micha

---
 rdmft/rdmft.F90 | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/rdmft/rdmft.F90 b/rdmft/rdmft.F90
index 0cd05e50..71f408a8 100644
--- a/rdmft/rdmft.F90
+++ b/rdmft/rdmft.F90
@@ -375,13 +375,16 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
    iterHF = 0
    hybdat%l_calhf = .TRUE.
 
-!   CALL open_fi%hybinp_io1(fi%sym%invs)
-
    CALL mixedbasis(fi%atoms,fi%kpts,fi%input,fi%cell,xcpot,fi%mpinp,mpdata,fi%hybinp, hybdat,enpara,mpi,vTot, iterHF)
 
-   !CALL open_hybinp_io2(mpdata, fi%hybinp,hybdat,fi%input,fi%atoms,fi%sym%invs)
+   !allocate coulomb matrix
+   if(.not. allocated(hybdat%coul)) allocate(hybdat%coul(fi%kpts%nkpt))
+   do i =1,fi%kpts%nkpt
+      call hybdat%coul(i)%alloc(fi, mpdata%num_radbasfn, mpdata%n_g, i)
+   enddo
 
    CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot, [(i,i=1,fi%kpts%nkpt)])
+   
    call hybmpi%copy_mpi(mpi)
    do i =1,fi%kpts%nkpt
       call hybdat%coul(i)%mpi_ibc(fi, hybmpi, 0)
-- 
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