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

Lines changed: 12 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -2,6 +2,7 @@ cmake_minimum_required(VERSION 2.8.0 FATAL_ERROR)
22
enable_testing()
33

44
project(HPhi NONE)
5+
option(USE_SCALAPACK "Use Scalapack" OFF)
56

67
if(CONFIG)
78
message(STATUS "Loading configration: " ${PROJECT_SOURCE_DIR}/config/${CONFIG}.cmake)
@@ -14,8 +15,10 @@ message(STATUS "Build type: " ${CMAKE_BUILD_TYPE})
1415

1516
option(BUILD_SHARED_LIBS "Build shared libraries" ON)
1617
option(ENABLE_MPI "Enable MPI Parallelization" ON)
18+
option(ENABLE_SCALAPACK "Use Scalapack" ON)
1719
enable_language(C Fortran)
1820

21+
#set(CMAKE_C_FLAGS "-lscalapack -lgfortran -lm")
1922
set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_PREFIX}/lib")
2023
set(CMAKE_SKIP_BUILD_RPATH FALSE)
2124
set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
@@ -28,10 +31,12 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Intel")
2831
else()
2932
set(OMP_FLAG_Intel "-qopenmp")
3033
endif()
34+
add_definitions(-D_OPENMP)
3135
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OMP_FLAG_Intel}")
3236
else()
3337
find_package(OpenMP)
3438
if(OPENMP_FOUND)
39+
add_definitions(-D_OPENMP)
3540
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
3641
endif(OPENMP_FOUND)
3742
endif()
@@ -46,9 +51,13 @@ if(ENABLE_MPI)
4651
endif(ENABLE_MPI)
4752

4853
find_package(LAPACK)
49-
if(LAPACK_FOUND)
50-
add_definitions(-Dlapack)
51-
endif(LAPACK_FOUND)
54+
if(USE_SCALAPACK MATCHES OFF)
55+
if(LAPACK_FOUND)
56+
add_definitions(-D_lapack)
57+
endif(LAPACK_FOUND)
58+
else()
59+
add_definitions(-D_SCALAPACK)
60+
endif()
5261

5362
add_subdirectory(src)
5463
add_subdirectory(tool)

‎config/gcc.cmake

Lines changed: 10 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,14 @@
11
# for GCC Compiler
2+
if(NOT CMAKE_C_COMPILER)
23
set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE)
34
#set(CMAKE_C_FLAGS_RELEASE "-Wall -Wno-unknown-pragmas -Wformat -Werror=format-security" CACHE STRING "" FORCE)
5+
endif(NOT CMAKE_C_COMPILER)
46
set(CMAKE_Fortran_COMPILER "gfortran" CACHE STRING "" FORCE)
7+
8+
if(USE_SCALAPACK)
9+
if(SCALAPACK_LIBRARIES MATCHES "")
10+
set(SCALAPACK_LIBRARIES "-lscalapack -lgfortran")
11+
endif(SCALAPACK_LIBRARIES MATCHES "")
12+
13+
message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
14+
endif(USE_SCALAPACK)

‎config/intel.cmake

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -4,5 +4,13 @@ set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
44
set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
55
set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -DHAVE_SSE2" CACHE STRING "" FORCE)
66

7+
if(USE_SCALAPACK)
8+
if(SCALAPACK_LIBRARIES MATCHES "")
9+
set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
10+
endif(SCALAPACK_LIBRARIES MATCHES "")
11+
12+
message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
13+
endif(USE_SCALAPACK)
14+
715
# for Intel MKL
816
set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)

‎config/sekirei.cmake

Lines changed: 9 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -4,5 +4,14 @@ set(CMAKE_C_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE
44
set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
55
set(CMAKE_Fortran_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE STRING "" FORCE)
66

7+
if(USE_SCALAPACK)
8+
if(SCALAPACK_LIBRARIES MATCHES "")
9+
set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
10+
endif(SCALAPACK_LIBRARIES MATCHES "")
11+
12+
message(STATUS "SCALAPACK_LIBRARY_DIR is ${SCALAPACK_LIBRARY_DIR}")
13+
message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
14+
endif(USE_SCALAPACK)
15+
716
# for Intel MKL
817
set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)

‎config/sekirei_acc.cmake

Lines changed: 10 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,14 +4,23 @@ set(CMAKE_C_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE
44
set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE)
55
set(CMAKE_Fortran_FLAGS "-O3 -DNDEBUG -xCORE-AVX2 -mcmodel=large -shared-intel" CACHE STRING "" FORCE)
66

7+
if(USE_SCALAPACK)
8+
if(SCALAPACK_LIBRARIES MATCHES "")
9+
set(SCALAPACK_LIBRARIES "-L$ENV{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_sgimpt_lp64")
10+
endif(SCALAPACK_LIBRARIES MATCHES "")
11+
12+
message(STATUS "SCALAPACK_LIBRARY_DIR is ${SCALAPACK_LIBRARY_DIR}")
13+
message(STATUS "SCALAPACK_LIBRARIES is ${SCALAPACK_LIBRARIES}")
14+
endif(USE_SCALAPACK)
15+
716
# for Intel MKL
817
set(BLA_VENDOR "Intel10_64lp" CACHE STRING "" FORCE)
918

1019
# for MAGMA
1120
set (MAGMA_FOUND ON)
1221
set (MAGMA_C_LIBRARIES magma)
1322
# set magma installed directory
14-
set (MAGMA /home/m0008/m000800/mylib/magma)
23+
set (MAGMA /home/issp/materiapps/tool/magma/magma-2.2.0)
1524
include_directories(${MAGMA}/include)
1625
link_directories(${MAGMA}/lib)
1726

‎doc/en/chap01_en.tex

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -48,6 +48,11 @@ \section{What is $\HPhi$?}
4848

4949
\subsection{License}
5050
The distribution of the program package and the source codes for ${\mathcal H \Phi}$ follow GNU General Public License version 3 (GPL v3).
51+
We kindly ask you to cite the article:
52+
Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takahiro Misawa, Youhei Yamaji, Synge Todo, and Naoki Kawashima,
53+
Comp. Phys. Commun. 217 (2017) 180-192. in publications that include results obtained using this software.
54+
55+
5156
\subsection{Copyright}
5257
{\it \copyright 2015- The University of Tokyo.} {\it All rights reserved.}
5358
%{\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}
5762
\label{subsec:contributors}
5863
This software was developed by the following contributors.
5964
\begin{itemize}
60-
\item{ver.3.0.0 (released on 2017/12/25)}
65+
66+
\item{ver.3.1 (released on 2018/9/3)}
6167
\begin{itemize}
6268
\item{\bf Developers}
6369
\begin{itemize}
@@ -67,27 +73,23 @@ \subsection{Contributors}
6773
\item{Kota Ido\\ (Department of Applied Physics, The University of Tokyo)}
6874
\item{Youhei Yamaji\\ (Department of Applied Physics, The University of Tokyo)}
6975
\item{Synge Todo\\ (Department of Physics, The University of Tokyo)}
76+
\item{Yusuke Konishi\\ (Academeia Co., Ltd.)}
7077
\end{itemize}
7178
\item{\bf Project coordinator}
7279
\begin{itemize}
7380
\item{Naoki Kawashima\\ (The Institute for Solid State Physics, The University of Tokyo)}
7481
\end{itemize}
7582
\end{itemize}
7683

77-
\item{ver.2.0.4 (released on 2017/10/24)}
78-
\item{ver.2.0.3(released on 2017/8/7)}
79-
\item{ver.2.0.2 (released on 2017/7/5)}
80-
\item{ver.2.0.1(released on 2017/6/20)}
81-
\item{ver.2.0 (released on 2017/4/11)}
82-
\item{ver.1.2 (released on 2016/11/14)}
83-
\item{ver.1.1 (released on 2016/5/13)}
84-
\item{ver.1.0 (released on 2016/4/5)}
84+
85+
\item{ver.3.0 (released on 2017/12/25)}
8586
\begin{itemize}
8687
\item{\bf Developers}
8788
\begin{itemize}
88-
\item{Takahiro Misawa \\(Department of Applied Physics, The University of Tokyo)}
89+
\item{Takahiro Misawa \\(The Institute for Solid State Physics, The University of Tokyo)}
8990
\item{Kazuyoshi Yoshimi\\ (The Institute for Solid State Physics, The University of Tokyo)}
9091
\item{Mitsuaki Kawamura\\ (The Institute for Solid State Physics, The University of Tokyo)}
92+
\item{Kota Ido\\ (Department of Applied Physics, The University of Tokyo)}
9193
\item{Youhei Yamaji\\ (Department of Applied Physics, The University of Tokyo)}
9294
\item{Synge Todo\\ (Department of Physics, The University of Tokyo)}
9395
\end{itemize}
@@ -97,18 +99,16 @@ \subsection{Contributors}
9799
\end{itemize}
98100
\end{itemize}
99101

100-
\item{ver.0.3 (released on 2016/2/24)}
101-
\item{ver.0.2 (released on 2015/12/28)}
102-
\item{ver.0.1 (released on 2015/10/09)}
102+
\item{ver.2.0 (released on 2017/4/11)}
103+
\item{ver.1.2 (released on 2016/11/14)}
104+
\item{ver.1.1 (released on 2016/5/13)}
105+
\item{ver.1.0 (released on 2016/4/5)}
103106
\begin{itemize}
104107
\item{\bf Developers}
105108
\begin{itemize}
106109
\item{Takahiro Misawa \\(Department of Applied Physics, The University of Tokyo)}
107110
\item{Kazuyoshi Yoshimi\\ (The Institute for Solid State Physics, The University of Tokyo)}
108111
\item{Mitsuaki Kawamura\\ (The Institute for Solid State Physics, The University of Tokyo)}
109-
\end{itemize}
110-
\item{\bf Advisers}
111-
\begin{itemize}
112112
\item{Youhei Yamaji\\ (Department of Applied Physics, The University of Tokyo)}
113113
\item{Synge Todo\\ (Department of Physics, The University of Tokyo)}
114114
\end{itemize}

‎doc/en/chap02_en.tex

Lines changed: 12 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -10,6 +10,8 @@ \section{Prerequisite}
1010
\item C/fortran compiler (Intel, Fujitsu, GNU, etc. )
1111
\item BLAS/LAPACK library (Intel MKL, Fujitsu, ATLAS, etc.)
1212
\item MPI library (if you do not use MPI, this is not requied).
13+
\item ScaLAPACK library (if you do not use ScaLAPACK for full diagonalization, this is not required).
14+
\item MAGMA library (if you do not use MAGMA for full diagonalization, this is not required).
1315
\end{itemize}
1416

1517
\begin{screen}
@@ -66,7 +68,8 @@ \section{Installation}
6668
We can select a compiler by using the following options:
6769
\begin{itemize}
6870
\item \verb|sekirei| : ISSP system-B ``sekirei''
69-
\item \verb|fujitsu| : Fujitsu compiler (ISSP system-C ``maki'')
71+
\item \verb|sekirei_acc| : ISSP system-B ``sekirei'' (for using MAGMA library)
72+
\item \verb|fujitsu| : Fujitsu compiler
7073
\item \verb|intel| : Intel compiler + Linux PC
7174
\item \verb|gcc| : GCC compiler + Linux PC.
7275
\end{itemize}
@@ -77,6 +80,7 @@ \section{Installation}
7780
cmake -DCONFIG=intel ../
7881
make
7982
\end{verbatim}
83+
To use ScaLAPACK library for full diagonalization, the cmake option \verb|-DUSE_SCALAPACK=ON| is needed.
8084
After compilation,
8185
\verb|src| folder is created below the \verb|build| folder and
8286
an execute $\HPhi$ in the \verb|src| folder.
@@ -89,11 +93,7 @@ \section{Installation}
8993
\normalsize\\
9094
Before using cmake for sekirei, you must type
9195
\begin{verbatim}
92-
source /home/issp/materiapps/tool/env.sh
93-
\end{verbatim}
94-
while for maki, you must type
95-
\begin{verbatim}
96-
source /global/app/materiapps/tool/env.sh
96+
source /home/issp/materiapps/tool/env.sh.
9797
\end{verbatim}
9898
\end{screen}
9999

@@ -185,26 +185,24 @@ \section{Directory structure}
185185
| |--fujitsu.cmake
186186
| |--gcc.cmake
187187
| |--intel.cmake
188-
| ---sekirei.cmake
188+
| |--sekirei.cmake
189+
| |--sekirei_acc.cmake
189190
|--doc/
190191
| |--en/
191192
| |--jp/
192193
| |--fourier/
193-
| | |--en/
194-
| | |--figs/
195-
| | ---ja/
194+
| |--sphinx/
196195
| |--userguide_en.pdf
197-
| ---userguide_jp.pdf
198-
|--HPhiconfig.sh
196+
| |--userguide_jp.pdf
199197
|--samples/
200198
|--src/
201199
| |--*.c
202200
| |--CMakeLists.txt
203201
| |--include/*.h
204202
| |--makefile_src
205-
| ---StdFace/
203+
| |--StdFace/
206204
|--test/
207-
---test_tool/
205+
|--tool/
208206
\end{verbatim}
209207

210208
\section{Basic usage}

‎doc/en/chap03_en.tex

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -87,7 +87,7 @@ \subsubsection{Log output}
8787
~@@b @@@@@@@ ,@@~ @@ @@ @@@@@@@@
8888
~@@@m,,@@@@@@@@@ ,m@~` @@ @@ @@
8989
~~9@@@@@@@@@ ~
90-
9@P~~~9@P Version 2.0.3
90+
9@P~~~9@P Version 3.1.0
9191
9292
9393

‎doc/en/chap04_en.tex

Lines changed: 33 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -368,13 +368,19 @@ \subsubsection{Local terms}
368368
and the exchange coupling \verb|J| are specified in the input file,
369369
$\HPhi$ will stop.
370370

371-
\item \verb|h|, \verb|Gamma|, \verb|D|
371+
\item \verb|h|
372+
373+
{\bf Type :} Real
374+
375+
{\bf Description :}
376+
The longitudinal magnetic field is specified with this parameter.
377+
378+
\item \verb|Gamma|, \verb|D|
372379

373380
{\bf Type :} Real
374381

375382
{\bf Description :} (Spin model)
376-
The longitudinal magnetic field, transverse magnetic field,
377-
and the single-site anisotropy parameter are specified with these parameters.
383+
The transverse magnetic field and the single-site anisotropy parameter are specified with these parameters.
378384
The single-site anisotropy parameter is not available for \verb|model=SpinGCCMA|.
379385

380386
\end{itemize}
@@ -680,7 +686,7 @@ \subsection{Parameters for the numerical condition}
680686
For \verb|method="CG"|, we assume the calculation is converged
681687
when the 2-norm of the residual vector becomes smaller than $10^{-{\tt LanczosEps}/2}$.
682688

683-
\item \verb|LancczosTarget|
689+
\item \verb|LanczosTarget|
684690

685691
{\bf Type :} Positive integer (default value: \verb|2|)
686692

@@ -1202,6 +1208,25 @@ \subsubsection{Use rules}
12021208
1: input Hamiltonian.\\
12031209
}
12041210

1211+
\item \verb|Scalapack|
1212+
1213+
{\bf Type :} {Int (default value: 0)}
1214+
1215+
{\bf Description :} {(Full Diag)Select to use ScaLAPACK library for full diagonalization:\\
1216+
0: not to use ScaLAPACK.\\
1217+
1: use ScaLAPACK.\\
1218+
}
1219+
1220+
\item \verb|NGPU|
1221+
1222+
{\bf Type :} {Int (default value: 2)}
1223+
1224+
{\bf Description :} {
1225+
Select the number of GPU devices for full diagonalization:\\
1226+
$\HPhi$ does not support to use GPU devices at multi-nodes.
1227+
}
1228+
1229+
12051230

12061231
\end{itemize}
12071232

@@ -1482,9 +1507,9 @@ \subsubsection{Use rules}
14821507

14831508
{\bf Type :} Int (positive integer)
14841509

1485-
{\bf Description :} An integer giving the expansion order $n$ for real time evolution method;
1510+
{\bf Description :} An integer giving the expansion order $N$ for real time evolution method;
14861511
\begin{equation}
1487-
\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 .
1512+
\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 .
14881513
\end{equation}
14891514

14901515
\item \verb|ExpecInterval|
@@ -3733,7 +3758,7 @@ \subsubsection{Parameters}
37333758

37343759
{\bf Type :} Double
37353760

3736-
{\bf Description :} Inverse temperature $1/{k_{\rm B}T}$.
3761+
{\bf Description :} Inverse temperature $1/{k_{\rm B}T}~( k_{\rm B}=1)$.
37373762

37383763
\item $[$double02$]$
37393764

@@ -3751,8 +3776,7 @@ \subsubsection{Parameters}
37513776

37523777
{\bf Type :} Double
37533778

3754-
{\bf Description :} The expected value of the doublon,
3755-
$\frac{1}{N_s} \sum_{i}\langle n_{i\uparrow}n_{i\downarrow}\rangle$ ($N_{s}$ is the total number of sites).
3779+
{\bf Description :} The expected value of the doublon $\sum_{i}\langle n_{i\uparrow}n_{i\downarrow}\rangle$.
37563780

37573781
\item $[$double05$]$
37583782

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