From abb499d77953747ff402a6d926594fd4fcc3d77a Mon Sep 17 00:00:00 2001 From: Loris Burth Date: Thu, 17 Apr 2025 14:41:43 +0200 Subject: [PATCH] datatype fixed for trace --- src/GW/complex_qsRGW.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/GW/complex_qsRGW.f90 b/src/GW/complex_qsRGW.f90 index 9136def..e35138f 100644 --- a/src/GW/complex_qsRGW.f90 +++ b/src/GW/complex_qsRGW.f90 @@ -77,7 +77,7 @@ subroutine complex_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d complex*16 :: EcGM double precision :: Conv double precision :: rcond - double precision,external :: complex_trace_matrix + complex*16,external :: complex_trace_matrix complex*16 :: dipole(ncart) double precision :: flow @@ -242,7 +242,7 @@ subroutine complex_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d if(nSCF > 1) Conv = maxval(abs(err)) ! Kinetic energy - + write(*,*) complex_trace_matrix(nBas,P) ET = complex_trace_matrix(nBas,matmul(P,T)) ! Potential energy