From 6cbe29b4f6b4745db743c26e2b993f6ad9603e33 Mon Sep 17 00:00:00 2001
From: chn <chn@chn.moe>
Date: Fri, 22 Mar 2024 20:43:10 +0800
Subject: [PATCH] localPackages.vasp: enable fftlib for some builds

---
 local/pkgs/vasp/amd/makefile.include-6.3.1     | 12 ++++++------
 local/pkgs/vasp/amd/makefile.include-6.4.0     | 12 ++++++------
 local/pkgs/vasp/gnu-mkl/makefile.include-6.4.0 | 15 +++++++--------
 local/pkgs/vasp/gnu/makefile.include-6.3.1     | 12 ++++++------
 local/pkgs/vasp/gnu/makefile.include-6.4.0     |  3 +--
 5 files changed, 26 insertions(+), 28 deletions(-)

diff --git a/local/pkgs/vasp/amd/makefile.include-6.3.1 b/local/pkgs/vasp/amd/makefile.include-6.3.1
index f8058ae6..e27d2b05 100644
--- a/local/pkgs/vasp/amd/makefile.include-6.3.1
+++ b/local/pkgs/vasp/amd/makefile.include-6.3.1
@@ -83,9 +83,9 @@ WANNIER90_ROOT ?= /path/to/your/wannier90/installation
 LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
 
 # For the fftlib library (recommended)
-#CPP_OPTIONS+= -Dsysv
-#FCL        += fftlib.o
-#CXX_FFTLIB  = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
-#INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
-#LIBS       += fftlib
-#LLIBS      += -ldl
+CPP_OPTIONS+= -Dsysv
+FCL        += fftlib.o
+CXX_FFTLIB  = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
+INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
+LIBS       += fftlib
+LLIBS      += -ldl
diff --git a/local/pkgs/vasp/amd/makefile.include-6.4.0 b/local/pkgs/vasp/amd/makefile.include-6.4.0
index 38ad0dc1..d1e59a63 100644
--- a/local/pkgs/vasp/amd/makefile.include-6.4.0
+++ b/local/pkgs/vasp/amd/makefile.include-6.4.0
@@ -83,9 +83,9 @@ WANNIER90_ROOT ?= /path/to/your/wannier90/installation
 LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
 
 # For the fftlib library (recommended)
-#CPP_OPTIONS+= -Dsysv
-#FCL        += fftlib.o
-#CXX_FFTLIB  = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
-#INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
-#LIBS       += fftlib
-#LLIBS      += -ldl
+CPP_OPTIONS+= -Dsysv
+FCL        += fftlib.o
+CXX_FFTLIB  = clang++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
+INCS_FFTLIB = -I./include -I$(AMDFFTW_ROOT)/include
+LIBS       += fftlib
+LLIBS      += -ldl
diff --git a/local/pkgs/vasp/gnu-mkl/makefile.include-6.4.0 b/local/pkgs/vasp/gnu-mkl/makefile.include-6.4.0
index 91915fb2..b7b91e93 100644
--- a/local/pkgs/vasp/gnu-mkl/makefile.include-6.4.0
+++ b/local/pkgs/vasp/gnu-mkl/makefile.include-6.4.0
@@ -78,11 +78,10 @@ CPP_OPTIONS    += -DVASP2WANNIER90
 WANNIER90_ROOT ?= /path/to/your/wannier90/installation
 LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
 
-# For the fftlib library (recommended)
-CPP_OPTIONS+= -Dsysv
-FCL        += fftlib.o
-CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
-# INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
-INCS_FFTLIB = -I./include
-LIBS       += fftlib
-LLIBS      += -ldl
+# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
+#CPP_OPTIONS+= -Dsysv
+#FCL        += fftlib.o
+#CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
+#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
+#LIBS       += fftlib
+#LLIBS      += -ldl
diff --git a/local/pkgs/vasp/gnu/makefile.include-6.3.1 b/local/pkgs/vasp/gnu/makefile.include-6.3.1
index 1fac6728..0ff6813d 100644
--- a/local/pkgs/vasp/gnu/makefile.include-6.3.1
+++ b/local/pkgs/vasp/gnu/makefile.include-6.3.1
@@ -84,9 +84,9 @@ WANNIER90_ROOT ?= /path/to/your/wannier90/installation
 LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
 
 # For the fftlib library (recommended)
-#CPP_OPTIONS+= -Dsysv
-#FCL        += fftlib.o
-#CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
-#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
-#LIBS       += fftlib
-#LLIBS      += -ldl
+CPP_OPTIONS+= -Dsysv
+FCL        += fftlib.o
+CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
+INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
+LIBS       += fftlib
+LLIBS      += -ldl
diff --git a/local/pkgs/vasp/gnu/makefile.include-6.4.0 b/local/pkgs/vasp/gnu/makefile.include-6.4.0
index caac17a7..2bb47ed3 100644
--- a/local/pkgs/vasp/gnu/makefile.include-6.4.0
+++ b/local/pkgs/vasp/gnu/makefile.include-6.4.0
@@ -87,7 +87,6 @@ LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
 CPP_OPTIONS+= -Dsysv
 FCL        += fftlib.o
 CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
-# INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
-INCS_FFTLIB = -I./include
+INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
 LIBS       += fftlib
 LLIBS      += -ldl