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mitsuaki1987 committed Jan 21, 2016
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1 change: 1 addition & 0 deletions .gitignore
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Expand Up @@ -25,3 +25,4 @@ GPATH
GRTAGS
GTAGS
.idea
.DS_Store
2 changes: 1 addition & 1 deletion HPhiconfig.sh
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Expand Up @@ -23,7 +23,7 @@ if [ -z ${1} ] || [ ${1} = "help" ]; then
else
if [ ${1} = "sekirei" ]; then
cat > src/make.sys <<EOF
CC = mpiicc
CC = mpicc
LAPACK_FLAGS = -Dlapack -mkl=parallel
FLAGS = -qopenmp -O3 -xCORE-AVX2 -mcmodel=large -shared-intel -D MPI -g -traceback
MTFLAGS = -DDSFMT_MEXP=19937 \$(FLAGS)
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59 changes: 55 additions & 4 deletions doc/en/chap02_en.tex
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Expand Up @@ -149,8 +149,8 @@ \subsection{{\it Standard} mode}

When you use a queuing system in workstations or super computers,
sometimes the number of processes is specified as an argument for the job-submitting command.
If you need more information, please refer manuals for your system.

If you need more information, please refer manuals for your system.
A number of processes depend on a target of system for models. The details of setting a number of processes are shown in \ref{subsec:process}.
\end{itemize}

\item Watch calculation logs
Expand Down Expand Up @@ -194,14 +194,14 @@ \subsection{{\it Expert} mode}

\begin{itemize}

\item Serial/OpenMPI
\item Serial/OpenMP

\verb|$ |\textit{Path}\verb|/HPhi -e |\textit{Input\_List\_file\_name}

\item MPI/Hybrid

\verb|$ mpiexec -np |\textit{number\_of\_processes}\verb| |\textit{Path}\verb|/HPhi -e |\textit{Input\_List\_file\_name}

{A number of processes depend on a target of system for models. The details of setting a number of processes are shown in \ref{subsec:process}.}
\end{itemize}

\item Under running\\
Expand All @@ -211,3 +211,54 @@ \subsection{{\it Expert} mode}
\item Results\\
If the calculation is finished normally, the result files are outputted in the ``output" folder. The details of output files are shown in \ref{Sec:outputfile}.
\end{enumerate}



\newpage
\subsection{Setting a process number for MPI/Hybrid parallelization}
\label{subsec:process}
{For using MPI/Hybrid parallelization、a process number must be set as follows.}
\begin{enumerate}
\item{Standard mode}

\begin{itemize}
\item{Hubbard / Kondo model}\\
When \verb|model| in an input file for Standard mode is set as \verb|"Fermion Hubbard"|, \verb|"Kondo Lattice"| or \verb|"Fermion HubbardGC"|, a process number must be equal to $4^n$.

\item{Spin model}\\
When \verb|model| in an input file for Standard mode is set as \verb|"Spin"| or \verb|"SpinGC"|, a process number must be equal to (\verb|2S|+1)${}^n$ where \verb|2S| is set in the input file (a default value is $1$).

\end{itemize}
\item{Expert mode}

\begin{itemize}
\item{Hubbard / Kondo model}

When a model is selected as fermion Hubbard model or Kondo model by setting \verb|CalcModel| in a {\bf CalcMod} file, a process number must be equal to $4^n$.
See \ref{Subsec:calcmod} for details of a \verb|CalcModel| file.

\item{Spin model}

When a model is selected as Spin model by setting \verb|CalcModel| in a {\bf CalcMod} file, a process number is fixed by a {\bf LocSpin} file. A process number must be equal to a number calculated by multiplying a state number of localized spin (\verb|2S|+1) in descending order about site numbers.
See \ref{Subsec:locspn} for details of a {\bf LocSpin} file.

For example, when a {\bf LocSpin} file is given as follws, a process number must be equal to $2=1+1,~6=2\times(2+1),~24=6\times(3+1)$.
\begin{minipage}{10cm}
\begin{screen}
\begin{verbatim}
================================
NlocalSpin 3
================================
========i_0IteElc_2S ======
================================
0 3
1 2
2 1
\end{verbatim}
\end{screen}
\end{minipage}

\end{itemize}

\end{enumerate}

192 changes: 135 additions & 57 deletions doc/en/chap03_2_en.tex
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Expand Up @@ -57,22 +57,30 @@ \subsubsection{Log output}
\end{screen}
\end{minipage}
\\
{The details for the outputted files are shown in \ref{Subsec:checkchemi}-\ref{Subsec:timecgeigenv}.}
The details for the outputted files are shown in \ref{Subsec:checkchemi}-\ref{Subsec:timecgeigenv}.
\\
We execute

\hspace{-0.7cm}
\verb|$ |\textit{Path}\verb|/HPhi -s StdFace.def|
\\
and obtain following standard outputs:
and obtain following standard outputs {(a compilation mode is MPI parallel/ Hybrid parallel)}:
\begin{verbatim}
##### Parallelization Info. #####
OpenMP threads : 4
MPI PEs : 1
###### Standard Intarface Mode STARTS ######
Open Standard-Mode Inputfile StdFace.def
Open Standard-Mode Inputfile ./StdFace.def
KEYWORD : l | VALUE : 16
KEYWORD : model | VALUE : spin
KEYWORD : method | VALUE : lanczos
Skipping a line.
Skipping a line.
KEYWORD : lattice | VALUE : chainlattice
KEYWORD : j | VALUE : 1.0
KEYWORD : 2sz | VALUE : 0
Expand All @@ -81,13 +89,35 @@ \subsubsection{Log output}
L = 16
a = 1.00000 ###### DEFAULT VALUE IS USED ######
\end{verbatim}
(Partly omitted)
\begin{verbatim}
2S = 1 ###### DEFAULT VALUE IS USED ######
h = 0.00000 ###### DEFAULT VALUE IS USED ######
Gamma = 0.00000 ###### DEFAULT VALUE IS USED ######
D = 0.00000 ###### DEFAULT VALUE IS USED ######
J = 1.00000
Jz = 1.00000 ###### DEFAULT VALUE IS USED ######
Jxy = 1.00000 ###### DEFAULT VALUE IS USED ######
Jx = 1.00000 ###### DEFAULT VALUE IS USED ######
Jy = 1.00000 ###### DEFAULT VALUE IS USED ######
J' = 0.00000 ###### DEFAULT VALUE IS USED ######
Jz' = 0.00000 ###### DEFAULT VALUE IS USED ######
Jxy' = 0.00000 ###### DEFAULT VALUE IS USED ######
Jx' = 0.00000 ###### DEFAULT VALUE IS USED ######
Jy' = 0.00000 ###### DEFAULT VALUE IS USED ######
LargeValue = 1 ###### DEFAULT VALUE IS USED ######
filehead = zvo ###### DEFAULT VALUE IS USED ######
Lanczos_max = 2000 ###### DEFAULT VALUE IS USED ######
initial_iv = 1 ###### DEFAULT VALUE IS USED ######
nvec = 1 ###### DEFAULT VALUE IS USED ######
exct = 1 ###### DEFAULT VALUE IS USED ######
LanczosEps = 14 ###### DEFAULT VALUE IS USED ######
LanczosTarget = 2 ###### DEFAULT VALUE IS USED ######
NumAve = 5 ###### DEFAULT VALUE IS USED ######
ExpecInterval = 20 ###### DEFAULT VALUE IS USED ######
2Sz = 0
ioutputmode = 1 ###### DEFAULT VALUE IS USED ######
###### Print Expart input files ######
###### Print Expert input files ######
zlocspin.def is written.
zTrans.def is written.
Expand All @@ -100,59 +130,107 @@ \subsubsection{Log output}
###### Input files are generated. ######
Start: Read File 'namelist.def'.
End: Read File 'namelist.def'.
Read File 'calcmod.def' for CalcMod.
Read File 'modpara.def' for ModPara.
Read File 'zlocspn.def' for LocSpin.
Read File 'zTrans.def' for Trans.
Read File 'zInterAll.def' for InterAll.
Read File 'greenone.def' for OneBodyG.
Read File 'greentwo.def' for TwoBodyG.
Definition files are correct.
Read File 'zlocspn.def'.
Nsite= 16.
Read File 'zTrans.def'.
Read File 'zInterAll.def'.
Read File 'greenone.def'.
Read File 'greentwo.def'.
comb_sum= 12870
MAX DIMENSION idim_max=12870
REQUIRED MEMORY max_mem=0.000618 GB
sdim=256 =2^16
Indices and Parameters of Definition files(*.def) are complete.
LARGE ALLOCATE FINISH !
EDTrans EDNTransfer=0
EDTrans EDNChemi=0
Start: Calc Sz.
idim=65536.000000 irght=255 ilft=65280 ihfbit=256
num_threads==2
Xicnt=12870
End : Calc Sz.
Start: calc diagaonal components of Hamiltonian.
End : calc diagaonal components of Hamiltonian.
Start: Calculate Lanczos Eigenvalue.
initial_mode=0 normal: iv = 6436 i_max=12870 k_exct =1
stp=4 -0.2423006825 1.4795269690 2.8204808612 3.5851499951
stp=6 -1.5930861352 -0.0869006048 1.2794492426 2.3323141732
stp=8 -2.7742729206 -1.2848359197 -0.1095390623 1.0439243217
Read File 'namelist.def'.
Read File 'calcmod.def' for CalcMod.
Read File 'modpara.def' for ModPara.
Read File 'zlocspn.def' for LocSpin.
Read File 'zTrans.def' for Trans.
Read File 'zInterAll.def' for InterAll.
Read File 'greenone.def' for OneBodyG.
Read File 'greentwo.def' for TwoBodyG.
###### Definition files are correct. ######
Read File 'zlocspn.def'.
Read File 'zTrans.def'.
Read File 'zInterAll.def'.
Read File 'greenone.def'.
Read File 'greentwo.def'.
###### Indices and Parameters of Definition files(*.def) are complete. ######
MAX DIMENSION idim_max=12870
APPROXIMATE REQUIRED MEMORY max_mem=0.001236 GB
###### MPI site separation summary ######
INTRA process site
Site Bit
0 2
1 2
2 2
3 2
4 2
5 2
6 2
7 2
8 2
9 2
10 2
11 2
12 2
13 2
14 2
15 2
INTER process site
Site Bit
Process element info
Process Dimension Nup Ndown Nelec Total2Sz State
0 12870 8 8 8 0
Total dimension : 12870
###### LARGE ALLOCATE FINISH ! ######
Start: Calculate HilbertNum for fixed Sz.
End : Calculate HilbertNum for fixed Sz.
Start: Calculate diagaonal components of Hamiltonian.
End : Calculate diagaonal components of Hamiltonian.
###### Start: Calculate Lanczos Eigenvalue. ######
initial_mode=0 normal: iv = 6437 i_max=12870 k_exct =1
LanczosStep E[1] E[2] E[3] E[4]
stp = 2 0.7192235936 2.7807764064 xxxxxxxxxx xxxxxxxxx
stp = 4 -1.1878294823 0.6833997592 2.1864630296 3.4242789858
stp = 6 -2.4623912732 -0.8925857144 0.5104359160 1.7443963706
stp = 8 -3.5878334190 -2.0969913075 -0.8250723080 0.3369317092
\end{verbatim}
(partly omitted)
(中略)
\begin{verbatim}
stp=60 -7.1422963606 -6.6965474266 -6.5234070574 -6.2986527242
stp=62 -7.1422963606 -6.6965474266 -6.5234070574 -6.2986527253
End : Calculate Lanczos EigenValue.
Start: Calculate Lanczos Eigenvector.
End: Calculate Lanczos Eigenvector.
Start: Calculate Energy.
End : Calculate Energy by Lanczos method.
energy=-7.142296
Accuracy check !!!
-7.1422963606167746 -7.1422963606168191: diff_ere=0.000000000 ...
Accuracy of Lanczos vector is enough
stp = 60 -7.1422963606 -6.8721066784 -6.6965474265 -6.5234070570
stp = 62 -7.1422963606 -6.8721066784 -6.6965474266 -6.5234070573
stp = 64 -7.1422963606 -6.8721066784 -6.6965474266 -6.5234070574
\end{verbatim}
###### End : Calculate Lanczos EigenValue. ######
###### Start: Calculate Eigenvector. ######
Start: Calculate Lanczos Eigenvector.
End : Calculate Lanczos Eigenvector.
Start: Calculate Energy.
End : Calculate Energy.
Accuracy check !!!
LanczosEnergy = -7.14229636061676e+00
EnergyByVec = -7.14229636061616e+00
diff_ene = 8.50586433832080e-14
var = 9.97303843188625e-14
Accuracy of Lanczos vectors is enough.
###### End : Calculate Eigenvector. ######
Start: Calculate one body Green functions.
End : Calculate one body Green functions.
Start: Calculate two bodies Green functions.
End : Calculate two bodies Green functions.\end{verbatim}

In the beginning of this run,
files describing the detail of considered Hamiltonian
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23 changes: 20 additions & 3 deletions doc/en/chap04_1_en.tex
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Expand Up @@ -362,10 +362,27 @@ \subsection{Parameters for the numerical condition}

\item \verb|initial_iv|

{\bf Type :} Positive integer (\verb|1| as a default)
{\bf Type :} Integer (\verb|1| as a default)

{\bf Description :}
{An initial vector is specified with this parameter.}
\begin{itemize}
\item{Lanczos method}
\begin{itemize}
\item{For canonical ensemble and \verb|initial_iv| $\geq 0$}

The non-zero components of an initial vector is specified with this parameter.

{\bf Description :} The non-zero components of an initial vector is specified with this parameter.
For grand canonical ensemble, the random vector is used as initial vector.
\item{For grand canonical ensemble or \verb|initial_iv| $< 0$}

A seed of random generator is given by this parametar and the random vector is used as an initial vector.
\end{itemize}

\item{TPQ method}

A seed of random generator is given by this parametar and the random vector is used as an initial vector.
\end{itemize}
See \ref{Ch:algorithm} for details of setting an initial vector.

\item \verb|nvec|

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