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@machakann
machakann / Comparison_with_QuadGK.ipynb
Last active Apr 8, 2020
quadde の性能評価と quadgk との比較
View Comparison_with_QuadGK.ipynb
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@machakann
machakann / profile_ezfilter.vim
Created Feb 11, 2020
The script to profile osa_filter() function in asyncomplete-ezfilter.vim
View profile_ezfilter.vim
function! Tic(...)
if a:0 > 0 && !empty(a:1)
if exists(':PP') == 2
PP! a:1
else
echomsg string(a:1)
endif
endif
let s:starttime = reltime()
endfunction
@machakann
machakann / kemologo.vim
Created Sep 22, 2018
きょうもどったん!ばったん!お・お・さ・わ・ぎ!!! (ウッホホホーホホwwwwwww)
View kemologo.vim
function! s:KemonofriendsFill(rowoffset, coloffset) abort
let filling = []
for i in range(15 + a:rowoffset*2)
let line = repeat(' ', 187 + a:coloffset*2)
let filling += [line]
endfor
call append(0, filling)
endfunction
function! KemonofriendsLogo(...) abort
@machakann
machakann / gamess.sh
Last active Sep 16, 2018
Bash script to run a new GAMESS process
View gamess.sh
#!/bin/bash
# Version string of gamess to use
if [ -z "$GAMESS_PATH" ]; then
GAMESS_PATH="/opt/gamess/rungms"
fi
# Version string of gamess to use
if [ -z "$GAMESS_VER" ]; then
GAMESS_VER="00"
fi
View coumarin.inp
$CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=B3LYPV3 MAXIT=50 MULT=1 $END
$SYSTEM TIMLIM=525600 MWORDS=100 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END
$SCF DIRSCF=.TRUE. $END
$DATA
Coumarin
C1
C 6.0 2.36439 0.71434 0.00000
C 6.0 2.30658 -0.68323 0.00000
C 6.0 1.08599 -1.33517 0.00000
@machakann
machakann / caffeine.inp
Created Sep 15, 2018
Caffeine - Single Point Energy - MP2/6-311G(d)
View caffeine.inp
$CONTRL SCFTYP=RHF RUNTYP=ENERGY MPLEVL=2 MAXIT=30 MULT=1
NZVAR=66 $END
$SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END
$SCF DIRSCF=.TRUE. $END
$ZMAT DLC=.TRUE. AUTO=.TRUE. $END
$DATA
Caffeine
C1
N 7.0 1.31200 -1.04790 0.00250
@machakann
machakann / alanine.inp
Created Sep 15, 2018
Alanine - Single Point Energy - CCSD(T)/6-311G
View alanine.inp
$CONTRL SCFTYP=RHF RUNTYP=ENERGY CCTYP=CCSD(T) MAXIT=50 MULT=1 NZVAR=33 $END
$SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$SCF DIRSCF=.TRUE. $END
$ZMAT DLC=.TRUE. AUTO=.TRUE. $END
$DATA
Alanine
C1
H 1.0 0.38827 1.48218 -0.22171
C 6.0 0.32693 0.39806 0.04886
View gamess_2018R1_openblas_with_threading.diff
diff -uprN ./gamess_orig/config ./gamess/config
--- ./gamess_orig/config 2018-02-15 11:10:06.000000000 +0800
+++ ./gamess/config 2018-09-11 22:56:48.292120310 +0800
@@ -562,7 +562,7 @@ else
echo "Type 'ls /opt/pgi/osx86-64/*/lib/* to look for libblas.a from PGI"
endif
echo " "
-echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'none': "
+echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'openblas' or 'none': "
set GMS_MATHLIB=$<
View gamess_2018R1_openblas.diff
diff -uprN ./gamess_orig/config ./gamess/config
--- ./gamess_orig/config 2018-02-15 11:10:06.000000000 +0800
+++ ./gamess/config 2018-09-11 22:56:48.292120310 +0800
@@ -562,7 +562,7 @@ else
echo "Type 'ls /opt/pgi/osx86-64/*/lib/* to look for libblas.a from PGI"
endif
echo " "
-echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'none': "
+echo -n "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'pgiblas' or 'openblas' or 'none': "
set GMS_MATHLIB=$<
@machakann
machakann / gamess_2018R1_mkl.diff
Last active Sep 15, 2018
A patch to use intel-mkl BLAS for GAMESS
View gamess_2018R1_mkl.diff
diff -uprN ./gamess_orig/lked ./gamess/lked
--- ./gamess_orig/lked 2018-02-08 05:15:24.000000000 +0800
+++ ./gamess/lked 2018-09-08 23:31:10.713977386 +0800
@@ -575,7 +577,7 @@ if ($TARGET == linux64) then
set MATHLIBS="$MATHLIBS $mpath/libmkl_sequential.a "
set MATHLIBS="$MATHLIBS $mpath/libmkl_core.a "
set MATHLIBS="$MATHLIBS -Wl,--end-group"
- if ($GMS_OPENMP == true) set MATHLIBS="$MATHLIBS -ldl"
+ set MATHLIBS="$MATHLIBS -ldl"
breaksw