From ced9eca9e1d8b13992ea9f55cdf1b8598ab79088 Mon Sep 17 00:00:00 2001
From: Paolo Giannozzi
Date: Fri, 11 Nov 2022 08:24:49 +0100
Subject: [PATCH] Misc Grimme phonon problems - Finite-q phonon calculations
with DFT-D2 crash for a rather stupid reason: a printout of an unallocated
variable. Quick and dirty solution. - come compilers don't like "return" in
main program - make.depend updated
---
Modules/mm_dispersion.f90 | 3 ++-
PP/src/d3hess.f90 | 2 --
install/makedeps.sh | 8 ++++++--
3 files changed, 8 insertions(+), 5 deletions(-)
diff --git a/Modules/mm_dispersion.f90 b/Modules/mm_dispersion.f90
index d96586a82..4cf9cd87d 100644
--- a/Modules/mm_dispersion.f90
+++ b/Modules/mm_dispersion.f90
@@ -281,7 +281,8 @@ MODULE london_module
USE ions_base , ONLY : ntyp => nsp, atom_label => atm
INTEGER :: ata
!
- IF ( ionode ) THEN
+ IF ( ionode .AND. ALLOCATED(R_vdw) ) THEN
+ ! do not print anything if DFT-D2 variables not set
WRITE ( stdout ,'( /, 5X, "-------------------------------------------------" , &
& /, 5X, "Parameters for Dispersion (Grimme-D2) Correction:" , &
& /, 5X, "-------------------------------------------------" , &
diff --git a/PP/src/d3hess.f90 b/PP/src/d3hess.f90
index e2de5a791..95cfca139 100644
--- a/PP/src/d3hess.f90
+++ b/PP/src/d3hess.f90
@@ -209,6 +209,4 @@ program d3hess
!
CALL stop_pp
!
- return
- !
end program
diff --git a/install/makedeps.sh b/install/makedeps.sh
index 90ca897ef..ce1c2b08f 100755
--- a/install/makedeps.sh
+++ b/install/makedeps.sh
@@ -80,11 +80,15 @@ for dir in $dirs; do
atomic/src | GWW/gww )
DEPENDS="$DEPEND2" ;;
PW/src | CPV/src )
- DEPENDS="$DEPEND2 ../../KS_Solvers/Davidson ../../KS_Solvers/CG ../../KS_Solvers/PPCG ../../KS_Solvers/ParO ../../KS_Solvers/DENSE ../../KS_Solvers/RMM ../../dft-d3" ;;
+ DEPENDS="$DEPEND2 $LEVEL2/KS_Solvers/Davidson $LEVEL2/KS_Solvers/CG $LEVEL2/KS_Solvers/PPCG $LEVEL2/KS_Solvers/ParO $LEVEL2/KS_Solvers/DENSE $LEVEL2/KS_Solvers/RMM $LEVEL2/dft-d3" ;;
KS_Solvers/Davidson | KS_Solvers/Davidson_RCI | KS_Solvers/CG | KS_Solvers/PPCG | KS_Solvers/ParO | KS_Solvers/DENSE | KS_Solvers/RMM )
DEPENDS="$DEPEND3" ;;
- PW/tools | PP/src | PWCOND/src | GWW/pw4gww | NEB/src )
+ PP/src )
+ DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/dft-d3" ;;
+ PW/tools | PWCOND/src | GWW/pw4gww | NEB/src )
DEPENDS="$DEPEND2 $LEVEL2/PW/src" ;;
+ PHonon/PH )
+ DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/LR_Modules $LEVEL2/dft-d3" ;;
PHonon/FD | PHonon/PH | PHonon/Gamma | HP/src | TDDFPT/src | XSpectra/src | GIPAW/src | KCW/src )
DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/LR_Modules" ;;
KCW/PP )