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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
This commit is contained in:
Paolo Giannozzi 2022-11-11 08:24:49 +01:00 committed by Ivan Carnimeo
parent f7b6561698
commit ced9eca9e1
3 changed files with 8 additions and 5 deletions
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3
Modules/mm_dispersion.f90
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@ -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, "-------------------------------------------------" , &

2
PP/src/d3hess.f90
View File

@ -209,6 +209,4 @@ program d3hess
!
CALL stop_pp
!
return
!
end program

8
install/makedeps.sh
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@ -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 )