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cp2k/tools/hfx_tools/contraction/create

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#!/bin/bash
###############################################################################################################
# #
# This script generates the file hfx_contraction_methods.F, that provides routines for the contraction of #
# cartesian basis functions into sphericals. The specific routines are highly optimized but produce a lot #
# of code which can result in crazy compilation times. The generic routines are less expensive in terms of #
# size and compilation time but are not quite as fast. #
# #
# The important parameters in this script are as follows: #
# lmax_specific: Maximum angular momentum for specific routines #
# lmax_generic: Maximum angular momentum for generic routines #
# #
# Furthermore, there is the pre-processor flag __MAX_CONTR which specifies up to which angular momentum #
# specific routines should be used. Setting -D__MAX_CONTR=2 at compilation time restricts the compiler to #
# use specific code only up to d-functions even though code for higher quantum number is provided in #
# hfx_contraction_methods.F. #
# #
# There is a default case that is called, if lmax exceeds the lmax-value of the provided routines. #
# #
# Created: 08.2009 #
# Author: Manuel Guidon #
# #
###############################################################################################################
lmax_specific=4
lmax_generic=4
number[0]="0"
number[1]="1"
number[2]="2"
number[3]="3"
number[4]="4"
number[5]="5"
number[6]="6"
number[7]="7"
number[8]="8"
number[9]="9"
number[10]="10"
name[0]="s"
name[1]="p"
name[2]="d"
name[3]="f"
name[4]="g"
name[5]="h"
name[6]="i"
name[7]="j"
name[8]="k"
name[9]="l"
name[10]="m"
#(l+1)*(l+2)/2
nco[0]=1
nco[1]=3
nco[2]=6
nco[3]=10
nco[4]=15
nco[5]=21
nco[6]=28
nco[7]=36
nco[8]=45
nco[9]=55
nco[10]=66
#2*l+1
nso[0]=1
nso[1]=3
nso[2]=5
nso[3]=7
nso[4]=9
nso[5]=11
nso[6]=13
nso[7]=15
nso[8]=17
nso[9]=19
nso[10]=21
lmax=$lmax_specific
echo " SUBROUTINE contract(ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod, &" > select.dat
echo " n_a, n_b, n_c, n_d,nl_a, nl_b, nl_c, nl_d, work,&" >> select.dat
echo " sphi_a, sphi_b, sphi_c, sphi_d,&" >> select.dat
echo " primitives, &" >> select.dat
echo " buffer1, buffer2)" >> select.dat
echo " " >> select.dat
echo " INTEGER, INTENT(IN) :: ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod,&" >> select.dat
echo " n_a, n_b, n_c, n_d, nl_a, nl_b, nl_c, nl_d" >> select.dat
echo " REAL(dp), DIMENSION(ncoa*ncob* ncoc* ncod), INTENT(IN) :: work" >> select.dat
echo " REAL(dp), DIMENSION(ncoa,nsoa*nl_a), INTENT(IN) :: sphi_a" >> select.dat
echo " REAL(dp), DIMENSION(ncob,nsob*nl_b), INTENT(IN) :: sphi_b" >> select.dat
echo " REAL(dp), DIMENSION(ncoc,nsoc*nl_c), INTENT(IN) :: sphi_c" >> select.dat
echo " REAL(dp), DIMENSION(ncod,nsod*nl_d), INTENT(IN) :: sphi_d" >> select.dat
echo " " >> select.dat
echo " REAL(dp), DIMENSION(nsoa*nl_a, nsob*nl_b,nsoc*nl_c,nsod*nl_d) :: primitives" >> select.dat
echo " REAL(dp), DIMENSION(ncoa*ncob*ncoc*ncod) :: buffer1, buffer2" >> select.dat
echo " " >> select.dat
echo "#if defined(__LIBINT)" >> select.dat
echo " SELECT CASE(n_a)" >> select.dat
for a in $(seq 0 $lmax)
do
echo " CASE("${number[$a]}")" >> select.dat
echo " SELECT CASE(n_b)" >> select.dat
for b in $(seq 0 $lmax)
do
echo " CASE("${number[$b]}")" >> select.dat
echo " SELECT CASE(n_c)" >> select.dat
for c in $(seq 0 $lmax)
do
echo " CASE("${number[$c]}")" >> select.dat
echo " SELECT CASE(n_d)" >> select.dat
for d in $(seq 0 $lmax)
do
echo " CASE("${number[$d]}")" >> select.dat
max=$a
if [ $b -gt $max ]
then
max=$b
fi
if [ $c -gt $max ]
then
max=$c
fi
if [ $d -gt $max ]
then
max=$d
fi
echo "#if __MAX_CONTR >" $max "|| __MAX_CONTR ==" $max >> select.dat
echo " CALL contract_"${name[$a]}${name[$b]}${name[$c]}${name[$d]}"(work,&" >> select.dat
echo " nl_a, nl_b, nl_c, nl_d, &" >> select.dat
echo " sphi_a, sphi_b, sphi_c, sphi_d, &" >> select.dat
echo " primitives,&" >> select.dat
echo " buffer1,buffer2 )" >> select.dat
echo "#else" >> select.dat
echo " CALL contract_generic(ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod,&" >> select.dat
echo " work, nl_a, nl_b, nl_c, nl_d, &" >> select.dat
echo " sphi_a, &" >> select.dat
echo " sphi_b, &" >> select.dat
echo " sphi_c, &" >> select.dat
echo " sphi_d, &" >> select.dat
echo " primitives, &" >> select.dat
echo " buffer1, buffer2)" >> select.dat
echo "#endif" >> select.dat
done
echo " CASE DEFAULT" >> select.dat
echo " CALL contract_generic(ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod,&" >> select.dat
echo " work, nl_a, nl_b, nl_c, nl_d, &" >> select.dat
echo " sphi_a, &" >> select.dat
echo " sphi_b, &" >> select.dat
echo " sphi_c, &" >> select.dat
echo " sphi_d, &" >> select.dat
echo " primitives, &" >> select.dat
echo " buffer1, buffer2)" >> select.dat
echo " END SELECT" >> select.dat
done
echo " CASE DEFAULT" >> select.dat
echo " CALL contract_generic(ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod,&" >> select.dat
echo " work, nl_a, nl_b, nl_c, nl_d, &" >> select.dat
echo " sphi_a, &" >> select.dat
echo " sphi_b, &" >> select.dat
echo " sphi_c, &" >> select.dat
echo " sphi_d, &" >> select.dat
echo " primitives, &" >> select.dat
echo " buffer1, buffer2)" >> select.dat
echo " END SELECT" >> select.dat
done
echo " CASE DEFAULT" >> select.dat
echo " CALL contract_generic(ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod,&" >> select.dat
echo " work, nl_a, nl_b, nl_c, nl_d, &" >> select.dat
echo " sphi_a, &" >> select.dat
echo " sphi_b, &" >> select.dat
echo " sphi_c, &" >> select.dat
echo " sphi_d, &" >> select.dat
echo " primitives, &" >> select.dat
echo " buffer1, buffer2)" >> select.dat
echo " END SELECT" >> select.dat
done
echo " CASE DEFAULT" >> select.dat
echo " CALL contract_generic(ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod,&" >> select.dat
echo " work, nl_a, nl_b, nl_c, nl_d, &" >> select.dat
echo " sphi_a, &" >> select.dat
echo " sphi_b, &" >> select.dat
echo " sphi_c, &" >> select.dat
echo " sphi_d, &" >> select.dat
echo " primitives, &" >> select.dat
echo " buffer1, buffer2)" >> select.dat
echo " END SELECT" >> select.dat
echo "#else" >> select.dat
echo " RETURN" >> select.dat
echo "#endif" >> select.dat
echo " END SUBROUTINE contract" >> select.dat
lmax=$lmax_specific
for a in $(seq 0 $lmax)
do
ncoa=${nco[$a]}
nsoa=${nso[$a]}
for b in $(seq 0 $lmax)
do
ncob=${nco[$b]}
nsob=${nso[$b]}
for c in $(seq 0 $lmax)
do
ncoc=${nco[$c]}
nsoc=${nso[$c]}
for d in $(seq 0 $lmax)
do
ncod=${nco[$d]}
nsod=${nso[$d]}
max=$a
if [ $b -gt $max ]
then
max=$b
fi
if [ $c -gt $max ]
then
max=$c
fi
if [ $d -gt $max ]
then
max=$d
fi
sed "s/nco(n_a)/$ncoa/g" templates/subroutine_specific > tmp
sed "s/nco(n_b)/$ncob/g" tmp > tmp1
sed "s/nco(n_c)/$ncoc/g" tmp1 > tmp
sed "s/nco(n_d)/$ncod/g" tmp > tmp1
sed "s/nso(n_a)/$nsoa/g" tmp1 > tmp
sed "s/nso(n_b)/$nsob/g" tmp > tmp1
sed "s/nso(n_c)/$nsoc/g" tmp1 > tmp
sed "s/nso(n_d)/$nsod/g" tmp > tmp1
sed "s/angmom1/${name[$a]}/g" tmp1 > tmp
sed "s/angmom2/${name[$b]}/g" tmp > tmp1
sed "s/angmom3/${name[$c]}/g" tmp1 > tmp
sed "s/angmom4/${name[$d]}/g" tmp > tmp1
sed "s/INCLUDEA/templates\/sphi${a}a/g" tmp1 > tmp
sed "s/INCLUDEB/templates\/sphi${b}b/g" tmp > tmp1
sed "s/INCLUDEC/templates\/sphi${c}c/g" tmp1 > tmp
sed "s/CURRENT_MAX/${max}/g" tmp > tmp1
sed "s/INCLUDED/templates\/sphi${d}d/g" tmp1 >> all.dat
done
done
done
done
cpp -P all.dat all2.dat
sed "s/if/#if/g" all2.dat > all.dat
sed "s/end#if/#endif/g" all.dat > specific.dat
rm all.dat
rm all2.dat
rm tmp
rm tmp1
lmax=$lmax_generic
echo "#include \"templates/part1\"" > tmp
echo " SELECT CASE(kmax)" >> tmp
for a in $(seq 0 $lmax)
do
ncoa=${nco[$a]}
nsoa=${nso[$a]}
echo " CASE($ncoa)" >> tmp
echo " DO i = 1,imax" >> tmp
echo "#include \"templates/sphi${a}a\"" >> tmp
echo " END DO" >> tmp
done
echo " CASE DEFAULT" >> tmp
echo "#include \"templates/part1_default\"" >> tmp
echo " END SELECT" >> tmp
echo "#include \"templates/part2\"" >> tmp
echo " SELECT CASE(kmax)" >> tmp
for a in $(seq 0 $lmax)
do
ncoa=${nco[$a]}
nsoa=${nso[$a]}
echo " CASE($ncoa)" >> tmp
echo " DO i = 1,imax" >> tmp
echo "#include \"templates/sphi${a}b\"" >> tmp
echo " END DO" >> tmp
done
echo " CASE DEFAULT" >> tmp
echo "#include \"templates/part2_default\"" >> tmp
echo " END SELECT" >> tmp
echo "#include \"templates/part3\"" >> tmp
echo " SELECT CASE(kmax)" >> tmp
for a in $(seq 0 $lmax)
do
ncoa=${nco[$a]}
nsoa=${nso[$a]}
echo " CASE($ncoa)" >> tmp
echo " DO i = 1,imax" >> tmp
echo "#include \"templates/sphi${a}c\"" >> tmp
echo " END DO" >> tmp
done
echo " CASE DEFAULT" >> tmp
echo "#include \"templates/part3_default\"" >> tmp
echo " END SELECT" >> tmp
echo "#include \"templates/part4\"" >> tmp
echo " SELECT CASE(kmax)" >> tmp
for a in $(seq 0 $lmax)
do
ncoa=${nco[$a]}
nsoa=${nso[$a]}
echo " CASE($ncoa)" >> tmp
echo " DO i1=1,nsoc" >> tmp
echo " DO i2=1,nsob" >> tmp
echo " DO i3=1,nsoa" >> tmp
echo " i = i + 1" >> tmp
echo "#include \"templates/sphi${a}d\"" >> tmp
echo " END DO" >> tmp
echo " END DO" >> tmp
echo " END DO" >> tmp
done
echo " CASE DEFAULT" >> tmp
echo "#include \"templates/part4_default\"" >> tmp
echo " END SELECT" >> tmp
echo "#include \"templates/part5\"" >> tmp
#echo "END MODULE test" >> tmp
cpp -P tmp generic.dat
rm tmp
cat templates/header > hfx_contraction_methods.F
cat select.dat >> hfx_contraction_methods.F
echo "#if defined (__LIBINT)" >> hfx_contraction_methods.F
cat specific.dat >> hfx_contraction_methods.F
cat generic.dat >> hfx_contraction_methods.F
echo "#endif" >> hfx_contraction_methods.F
cat templates/footer >> hfx_contraction_methods.F
rm select.dat
rm generic.dat
rm specific.dat
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