Merge branch 'feature/refactor_relaxation' into develop

ttadano · Mar 27, 2018 · caa6ad9 · caa6ad9
2 parents fc470c0 + b3f6373
commit caa6ad9
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Showing 57 changed files with 4,755 additions and 3,743 deletions.
diff --git a/alm/alm.vcxproj b/alm/alm.vcxproj
@@ -44,7 +44,7 @@
     <LibraryPath>$(UniversalCRT_LibraryPath_x86);C:\boost\boost_1_60_0\lib;$(VCInstallDir)lib;$(VCInstallDir)atlmfc\lib;$(WindowsSDK_LibraryPath_x86)</LibraryPath>
   </PropertyGroup>
   <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">
-    <IncludePath>$(UniversalCRT_IncludePath);C:\boost\boost_1_60_0;C:\eigen_c++;$(VCInstallDir)include;$(VCInstallDir)atlmfc\include;$(WindowsSDK_IncludePath);$(IncludePath)</IncludePath>
+    <IncludePath>$(UniversalCRT_IncludePath);C:\boost\include\boost-1_67;C:\boost\boost_1_60_0;C:\eigen_c++;$(VCInstallDir)include;$(VCInstallDir)atlmfc\include;$(WindowsSDK_IncludePath);$(IncludePath)</IncludePath>
     <LibraryPath>$(UniversalCRT_LibraryPath_x86);C:\boost\boost_1_60_0\lib;$(VCInstallDir)lib;$(VCInstallDir)atlmfc\lib;$(WindowsSDK_LibraryPath_x86);$(LibraryPath)</LibraryPath>
   </PropertyGroup>
   <ItemDefinitionGroup Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">

diff --git a/anphon/Makefile.linux b/anphon/Makefile.linux
@@ -26,8 +26,8 @@ PROG = anphon
 
 CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp  \
 	main.cpp memory.cpp system.cpp timer.cpp write_phonons.cpp kpoint.cpp \
-	phonon_dos.cpp phonon_velocity.cpp integration.cpp relaxation.cpp \
-	thermodynamics.cpp conductivity.cpp symmetry_core.cpp \
+	phonon_dos.cpp phonon_velocity.cpp integration.cpp anharmonic_core.cpp \
+	thermodynamics.cpp conductivity.cpp symmetry_core.cpp mode_analysis.cpp \
         mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \
 	scph.cpp ewald.cpp
 

diff --git a/anphon/Makefile.osx b/anphon/Makefile.osx
@@ -6,7 +6,7 @@
 #-----------------------------------------------
 
 MPICXX = mpic++
-CXXFLAGS = -O3 -std=c++11
+CXXFLAGS = -O3 -std=c++11 -fopenmp
 INCLUDE = -I../include  -I$(HOME)/include
 
 LINKER = ${MPICXX}
@@ -30,8 +30,8 @@ PROG = anphon
 
 CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp  \
 	main.cpp memory.cpp system.cpp timer.cpp write_phonons.cpp kpoint.cpp \
-	phonon_dos.cpp phonon_velocity.cpp integration.cpp relaxation.cpp \
-	thermodynamics.cpp conductivity.cpp symmetry_core.cpp \
+	phonon_dos.cpp phonon_velocity.cpp integration.cpp anharmonic_core.cpp \
+	thermodynamics.cpp conductivity.cpp symmetry_core.cpp mode_analysis.cpp \
         mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \
 	scph.cpp ewald.cpp
 

diff --git a/anphon/Makefile.osx_gcc b/anphon/Makefile.osx_gcc
@@ -0,0 +1,55 @@
+.SUFFIXES: .h .cpp
+#-----------------------------------------------
+# Makefile for the program 'ANPHON'.
+# Please modify the variables properly.
+# We recommend to use Intel c++ compiler.
+#-----------------------------------------------
+
+MPICXX = g++-7
+CXXFLAGS = -O3 -std=c++11 -fopenmp
+INCLUDE = -I../include  -I$(HOME)/include -I/usr/local/opt/openmpi/include
+
+LINKER = ${MPICXX}
+
+## Mavericks
+#LDFLAGS = -framework vecLib
+## Yosemite
+LDFLAGS = -framework Accelerate
+
+LAPACK = -llapack -L/usr/local/opt/openmpi/lib -lmpi_cxx -lmpi -lgomp
+LIBS = ${LAPACK}  -lfftw3
+
+#----------------------------------------------
+# General rules
+#----------------------------------------------
+
+.cpp.o:
+	${MPICXX} ${CXXFLAGS} ${INCLUDE} -c $<
+
+PROG = anphon
+
+CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp  \
+	main.cpp memory.cpp system.cpp timer.cpp write_phonons.cpp kpoint.cpp \
+	phonon_dos.cpp phonon_velocity.cpp integration.cpp anharmonic_core.cpp \
+	thermodynamics.cpp conductivity.cpp symmetry_core.cpp mode_analysis.cpp \
+        mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \
+	scph.cpp ewald.cpp
+
+OBJS= ${CXXSRC:.cpp=.o}
+
+default: anphon
+
+all: ${PROG}
+
+anphon: ${OBJS}
+	${LINKER} ${LDFLAGS} -o $@ ${OBJS} ${LIBS}
+
+clean:
+	rm -f ${OBJS}
+
+.PHONY: clean
+
+depend:
+	gcc -MM *.cpp > .depend
+
+-include .depend