# IT4Innovations
# LK 2023

Does not include W90 because of the problems during compilation.
--- arch/makefile.include.nvhpc_acc.orig	2022-09-02 21:28:42.393086358 +0200
+++ arch/makefile.include.nvhpc_acc	2022-09-02 21:28:48.142969028 +0200
@@ -16,8 +16,8 @@
 
 # N.B.: you might need to change the cuda-version here
 #       to one that comes with your NVIDIA-HPC SDK
-FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0
-FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0 -c++libs
+FC          = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.1
+FCL         = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.1 -c++libs
 
 FREE        = -Mfree
 
@@ -60,19 +60,19 @@
 
 # Specify your NV HPC-SDK installation (mandatory)
 #... first try to set it automatically
-NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
+#NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
 
 # If the above fails, then NVROOT needs to be set manually
-#NVHPC      ?= /opt/nvidia/hpc_sdk
-#NVVERSION   = 21.11
-#NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
+NVHPC      ?= ${EBROOTNVHPC}
+NVVERSION   = ${EBVERSIONNVHPC}
+NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
 
 ## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
-#OFLAG_IN   = -fast -Mwarperf
-#SOURCE_IN  := nonlr.o
+OFLAG_IN   = -fast -Mwarperf
+SOURCE_IN  := nonlr.o
 
 # Software emulation of quadruple precsion (mandatory)
-QD         ?= $(NVROOT)/compilers/extras/qd
+QD         ?= ${EBROOTQD}
 LLIBS      += -L$(QD)/lib -lqdmod -lqd
 INCS       += -I$(QD)/include/qd
 
@@ -88,15 +88,15 @@
 LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
 
 # FFTW (mandatory)
-FFTW_ROOT  ?= /path/to/your/fftw/installation
+FFTW_ROOT  ?= ${EBROOTFFTWMPI}
 LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3
 INCS       += -I$(FFTW_ROOT)/include
 
 # HDF5-support (optional but strongly recommended)
-#CPP_OPTIONS+= -DVASP_HDF5
-#HDF5_ROOT  ?= /path/to/your/hdf5/installation
-#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
-#INCS       += -I$(HDF5_ROOT)/include
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT  ?= ${EBROOTHDF5}
+LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+INCS       += -I$(HDF5_ROOT)/include
 
 # For the VASP-2-Wannier90 interface (optional)
 #CPP_OPTIONS    += -DVASP2WANNIER90
