Merge pull request #48 from issp-center-dev/release

Release

CMakeLists.txt

@@ -2,6 +2,7 @@ cmake_minimum_required(VERSION 2.8.0 FATAL_ERROR)
 enable_testing()
 
 project(HPhi NONE)
+option(USE_SCALAPACK "Use Scalapack" OFF)
 
 if(CONFIG)
   message(STATUS "Loading configration: " ${PROJECT_SOURCE_DIR}/config/${CONFIG}.cmake)
@@ -14,8 +15,10 @@ message(STATUS "Build type: " ${CMAKE_BUILD_TYPE})
 
 option(BUILD_SHARED_LIBS "Build shared libraries" ON)
 option(ENABLE_MPI "Enable MPI Parallelization" ON)
+option(ENABLE_SCALAPACK "Use Scalapack" ON)
 enable_language(C Fortran)
 
+#set(CMAKE_C_FLAGS "-lscalapack -lgfortran -lm")
 set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib")
 set(CMAKE_SKIP_BUILD_RPATH FALSE)
 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE) 
@@ -28,10 +31,12 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Intel")
   else()
      set(OMP_FLAG_Intel "-qopenmp")
   endif()
+  add_definitions(-D_OPENMP)
   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OMP_FLAG_Intel}")
 else()
   find_package(OpenMP)
   if(OPENMP_FOUND)
+    add_definitions(-D_OPENMP)
     set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
   endif(OPENMP_FOUND)
 endif()
@@ -46,9 +51,13 @@ if(ENABLE_MPI)
 endif(ENABLE_MPI)
 
 find_package(LAPACK)
-if(LAPACK_FOUND)
-  add_definitions(-Dlapack)
-endif(LAPACK_FOUND)
+if(USE_SCALAPACK MATCHES OFF)
+  if(LAPACK_FOUND)
+    add_definitions(-D_lapack)
+  endif(LAPACK_FOUND)
+else()
+  add_definitions(-D_SCALAPACK)
+endif()
 
 add_subdirectory(src)
 add_subdirectory(tool)

config/gcc.cmake

@@ -1,4 +1,14 @@
 # for GCC Compiler
+if(NOT CMAKE_C_COMPILER)
 set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
 #set(CMAKE_C_FLAGS_RELEASE "-Wall -Wno-unknown-pragmas -Wformat -Werror=format-security" CACHE STRING "" FORCE)
+endif(NOT CMAKE_C_COMPILER)
 set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
+
+if(USE_SCALAPACK)
+  if(SCALAPACK_LIBRARIES MATCHES "")
+    set(SCALAPACK_LIBRARIES "-lscalapack -lgfortran")
+  endif(SCALAPACK_LIBRARIES MATCHES "")
+
+  message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
+endif(USE_SCALAPACK)

config/intel.cmake

@@ -4,5 +4,13 @@ set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
 
+if(USE_SCALAPACK)
+  if(SCALAPACK_LIBRARIES MATCHES "")
+    set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
+  endif(SCALAPACK_LIBRARIES MATCHES "")
+
+  message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
+endif(USE_SCALAPACK)
+
 # for Intel MKL
 set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)

config/sekirei.cmake

@@ -4,5 +4,14 @@ set(CMAKE_C_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE
 set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE STRING "" FORCE)
 
+if(USE_SCALAPACK)
+  if(SCALAPACK_LIBRARIES MATCHES "")
+    set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
+  endif(SCALAPACK_LIBRARIES MATCHES "")
+
+  message(STATUS "SCALAPACK_LIBRARY_DIR is ${SCALAPACK_LIBRARY_DIR}")
+  message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
+endif(USE_SCALAPACK)
+
 # for Intel MKL
 set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)

config/sekirei_acc.cmake

@@ -4,14 +4,23 @@ set(CMAKE_C_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE
 set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
 set(CMAKE_Fortran_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE STRING "" FORCE)
 
+if(USE_SCALAPACK)
+  if(SCALAPACK_LIBRARIES MATCHES "")
+    set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
+  endif(SCALAPACK_LIBRARIES MATCHES "")
+
+  message(STATUS "SCALAPACK_LIBRARY_DIR is ${SCALAPACK_LIBRARY_DIR}")
+  message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
+endif(USE_SCALAPACK)
+
 # for Intel MKL
 set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)
 
 # for MAGMA
 set (MAGMA_FOUND ON)
 set (MAGMA_C_LIBRARIES magma)
 # set magma installed directory
-set (MAGMA /home/m0008/m000800/mylib/magma)
+set (MAGMA /home/issp/materiapps/tool/magma/magma-2.2.0)
 include_directories(${MAGMA}/include)
 link_directories(${MAGMA}/lib)
 

doc/en/chap01_en.tex

@@ -48,6 +48,11 @@ \section{What is $\HPhi$?}
 
 \subsection{License}
 The distribution of the program package and the source codes for ${\mathcal H \Phi}$ follow GNU General Public License version 3 (GPL v3). 
+We kindly ask you to cite the article:
+Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takahiro Misawa, Youhei Yamaji, Synge Todo, and Naoki Kawashima, 
+Comp. Phys. Commun. 217 (2017) 180-192. in publications that include results obtained using this software.
+
+
 \subsection{Copyright}
 {\it \copyright 2015- The University of Tokyo.} {\it  All rights reserved.}
 %{\it \copyright 2015- T. Misawa, K. Yoshimi, M. Kawamura, Y. Yamaji, S. Todo and N. Kawashima.} {\it  All rights reserved.}\\
@@ -57,7 +62,8 @@ \subsection{Contributors}
 \label{subsec:contributors}
 This software was developed by the following contributors.
 \begin{itemize}
-\item{ver.3.0.0 (released on 2017/12/25)}
+
+\item{ver.3.1 (released on 2018/9/3)}
 \begin{itemize}
 	\item{\bf Developers}
 	\begin{itemize}
@@ -67,27 +73,23 @@ \subsection{Contributors}
 	\item{Kota Ido\\ (Department of Applied Physics, The University of Tokyo)}
 	\item{Youhei Yamaji\\ (Department of Applied Physics, The University of Tokyo)}
 	\item{Synge Todo\\ (Department of Physics, The University of Tokyo)}
+	\item{Yusuke Konishi\\ (Academeia Co., Ltd.)}
 	\end{itemize}
 	\item{\bf Project coordinator}
 	\begin{itemize}
 	\item{Naoki Kawashima\\ (The Institute for Solid State Physics, The University of Tokyo)}
 	\end{itemize}
 \end{itemize}
 
-\item{ver.2.0.4 (released on 2017/10/24)}
-\item{ver.2.0.3(released on 2017/8/7)}
-\item{ver.2.0.2 (released on 2017/7/5)}
-\item{ver.2.0.1(released on 2017/6/20)}
-\item{ver.2.0 (released on 2017/4/11)}
-\item{ver.1.2 (released on 2016/11/14)}
-\item{ver.1.1 (released on 2016/5/13)}
-\item{ver.1.0 (released on 2016/4/5)}
+
+\item{ver.3.0 (released on 2017/12/25)}
 \begin{itemize}
 	\item{\bf Developers}
 	\begin{itemize}
-	\item{Takahiro Misawa \\(Department of Applied Physics, The University of Tokyo)}
+	\item{Takahiro Misawa \\(The Institute for Solid State Physics, The University of Tokyo)}
 	\item{Kazuyoshi Yoshimi\\ (The Institute for Solid State Physics, The University of Tokyo)}
 	\item{Mitsuaki Kawamura\\ (The Institute for Solid State Physics, The University of Tokyo)}
+	\item{Kota Ido\\ (Department of Applied Physics, The University of Tokyo)}
 	\item{Youhei Yamaji\\ (Department of Applied Physics, The University of Tokyo)}
 	\item{Synge Todo\\ (Department of Physics, The University of Tokyo)}
 	\end{itemize}
@@ -97,18 +99,16 @@ \subsection{Contributors}
 	\end{itemize}
 \end{itemize}
 
-\item{ver.0.3 (released on 2016/2/24)}
-\item{ver.0.2 (released on 2015/12/28)}
-\item{ver.0.1 (released on 2015/10/09)}
+\item{ver.2.0 (released on 2017/4/11)}
+\item{ver.1.2 (released on 2016/11/14)}
+\item{ver.1.1 (released on 2016/5/13)}
+\item{ver.1.0 (released on 2016/4/5)}
 \begin{itemize}
 	\item{\bf Developers}
 	\begin{itemize}
 	\item{Takahiro Misawa \\(Department of Applied Physics, The University of Tokyo)}
 	\item{Kazuyoshi Yoshimi\\ (The Institute for Solid State Physics, The University of Tokyo)}
 	\item{Mitsuaki Kawamura\\ (The Institute for Solid State Physics, The University of Tokyo)}
-	\end{itemize}
-	\item{\bf Advisers}
-	\begin{itemize}
 	\item{Youhei Yamaji\\ (Department of Applied Physics, The University of Tokyo)}
 	\item{Synge Todo\\ (Department of Physics, The University of Tokyo)}
 	\end{itemize}

doc/en/chap02_en.tex

@@ -10,6 +10,8 @@ \section{Prerequisite}
 \item C/fortran compiler (Intel, Fujitsu, GNU, etc. )
 \item BLAS/LAPACK library (Intel MKL, Fujitsu, ATLAS, etc.)
 \item MPI library (if you do not use MPI, this is not requied).
+\item ScaLAPACK library (if you do not use ScaLAPACK for full diagonalization, this is not required).
+\item MAGMA library (if you do not use MAGMA for full diagonalization, this is not required).
 \end{itemize}
 
 \begin{screen}
@@ -66,7 +68,8 @@ \section{Installation}
 We can select a compiler by using the following options:
 \begin{itemize}
 \item \verb|sekirei| : ISSP system-B ``sekirei''
-\item \verb|fujitsu| : Fujitsu compiler (ISSP system-C ``maki'')
+\item \verb|sekirei_acc| : ISSP system-B ``sekirei'' (for using MAGMA library)
+\item \verb|fujitsu| : Fujitsu compiler
 \item \verb|intel| : Intel compiler + Linux PC
 \item \verb|gcc| : GCC compiler + Linux PC.
 \end{itemize}
@@ -77,6 +80,7 @@ \section{Installation}
 cmake -DCONFIG=intel ../
 make
 \end{verbatim}
+To use ScaLAPACK library for full diagonalization,  the cmake option \verb|-DUSE_SCALAPACK=ON| is needed.
 After compilation,
 \verb|src| folder is created below the \verb|build| folder and
 an execute $\HPhi$ in the \verb|src| folder.
@@ -89,11 +93,7 @@ \section{Installation}
 \normalsize\\
 Before using cmake for sekirei, you must type 
 \begin{verbatim}
-source /home/issp/materiapps/tool/env.sh
-\end{verbatim}
-while for maki, you must type
-\begin{verbatim}
-source /global/app/materiapps/tool/env.sh
+source /home/issp/materiapps/tool/env.sh.
 \end{verbatim}
 \end{screen}
 
@@ -185,26 +185,24 @@ \section{Directory structure}
 |    |--fujitsu.cmake
 |    |--gcc.cmake
 |    |--intel.cmake
-|    ---sekirei.cmake
+|    |--sekirei.cmake
+|    |--sekirei_acc.cmake
 |--doc/
 |    |--en/
 |    |--jp/
 |    |--fourier/
-|    |    |--en/
-|    |    |--figs/
-|    |    ---ja/
+|    |--sphinx/
 |    |--userguide_en.pdf
-|    ---userguide_jp.pdf
-|--HPhiconfig.sh
+|    |--userguide_jp.pdf
 |--samples/
 |--src/
 |    |--*.c
 |    |--CMakeLists.txt
 |    |--include/*.h
 |    |--makefile_src
-|    ---StdFace/
+|    |--StdFace/
 |--test/
----test_tool/
+|--tool/
 \end{verbatim}
 
 \section{Basic usage}

doc/en/chap03_en.tex

@@ -87,7 +87,7 @@ \subsubsection{Log output}
   ~@@b      @@@@@@@      ,@@~    @@          @@     @@@@@@@@
     ~@@@m,,@@@@@@@@@  ,m@~`      @@          @@        @@
         ~~9@@@@@@@@@  ~
-           9@P~~~9@P             Version 2.0.3
+           9@P~~~9@P             Version 3.1.0
 
 
 

doc/en/chap04_en.tex

@@ -368,13 +368,19 @@ \subsubsection{Local terms}
 and the exchange coupling \verb|J| are specified in the input file,
 $\HPhi$ will stop.
 
-\item \verb|h|, \verb|Gamma|, \verb|D|
+\item \verb|h|
+
+{\bf Type :} Real
+
+{\bf Description :} 
+The longitudinal magnetic field is specified with this parameter.
+
+\item \verb|Gamma|, \verb|D|
 
 {\bf Type :} Real
 
 {\bf Description :} (Spin model)
-The longitudinal magnetic field, transverse magnetic field, 
-and the single-site anisotropy parameter are specified with these parameters.
+The transverse magnetic field and the single-site anisotropy parameter are specified with these parameters.
 The single-site anisotropy parameter is not available for \verb|model=SpinGCCMA|.
 
 \end{itemize}
@@ -680,7 +686,7 @@ \subsection{Parameters for the numerical condition}
 For \verb|method="CG"|, we assume the calculation is converged
 when the 2-norm of the residual vector becomes smaller than $10^{-{\tt LanczosEps}/2}$.
 
-\item \verb|LancczosTarget|
+\item \verb|LanczosTarget|
 
 {\bf Type :} Positive integer (default value: \verb|2|)
 
@@ -1202,6 +1208,25 @@ \subsubsection{Use rules}
 1: input Hamiltonian.\\
 }
 
+\item  \verb|Scalapack|
+
+{\bf Type :} {Int (default value: 0)}
+
+{\bf Description :} {(Full Diag)Select to use ScaLAPACK library for full diagonalization:\\
+0: not to use ScaLAPACK.\\
+ 1: use ScaLAPACK.\\
+}
+
+\item  \verb|NGPU|
+
+{\bf Type :} {Int (default value: 2)}
+
+{\bf Description :} {
+Select the number of GPU devices for full diagonalization:\\
+$\HPhi$ does not support to use GPU devices at multi-nodes. 
+}
+
+
 
 \end{itemize}
 
@@ -1482,9 +1507,9 @@ \subsubsection{Use rules}
 
 {\bf Type :} Int (positive integer)
 
-{\bf Description :}   An integer giving the expansion order $n$ for real time evolution method; 
+{\bf Description :}   An integer giving the expansion order $N$ for real time evolution method; 
 \begin{equation}
-\exp\left(-i \hat{\cal H} \Delta t \right) = \sum_{i=0}^{N}\frac{1}{n!}\left(-i \hat{\cal H} \Delta t \right)^n .
+\exp\left(-i \hat{\cal H} \Delta t \right) = \sum_{n=0}^{N}\frac{1}{n!}\left(-i \hat{\cal H} \Delta t \right)^n .
 \end{equation}
 
 \item \verb|ExpecInterval|
@@ -3733,7 +3758,7 @@ \subsubsection{Parameters}
 
  {\bf Type :} Double
 
-{\bf Description :} Inverse temperature $1/{k_{\rm B}T}$.
+{\bf Description :} Inverse temperature $1/{k_{\rm B}T}~( k_{\rm  B}=1)$.
 
   \item $[$double02$]$
 
@@ -3751,8 +3776,7 @@ \subsubsection{Parameters}
 
  {\bf Type :} Double 
 
-{\bf Description :} The expected value of the doublon, 
-$\frac{1}{N_s} \sum_{i}\langle n_{i\uparrow}n_{i\downarrow}\rangle$ ($N_{s}$ is the total number of sites).
+{\bf Description :} The expected value of the doublon $\sum_{i}\langle n_{i\uparrow}n_{i\downarrow}\rangle$.
 
   \item $[$double05$]$