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package maple2c_work;
use Regexp::Common;
use List::Util 'all';
use Exporter;
@ISA = qw(Exporter);
@EXPORT = qw(
%config
maple2c_create_derivatives
maple2c_run_maple
maple2c_replace
maple2c_print_header
maple2c_run
);
our %config = ();
1; # return true value
sub maple2c_create_derivatives
{
my @variables = @{$_[0]};
my @derivatives = @{$_[1]};
my $func = $_[2];
my $out_derivatives = "";
my @out_cgeneration = ();
my $realvars = join(", ", @variables);
foreach $der_order (@derivatives){
foreach $der (@{$der_order}){
my ($order, $name) = @{$der};
# First we find the function to differentiate and wrt what
my @to_derive = @{$order};
# is there something to do?
last if(all { $_ == 0 } @to_derive);
my $i_to_derive = 0;
for(; $i_to_derive <= $#to_derive; $i_to_derive++){
if($to_derive[$i_to_derive] != 0){
$to_derive[$i_to_derive]--;
last;
}
}
my $f_to_derive = "$func";
$f_to_derive = "d".$func."d".join("", @to_derive) if(! all { $_ == 0 } @to_derive);
# we build the expression of the derivative
my $varname = "d".$func."d".join("", @{$order});
my $vars = "v".join(", v", 0..$#{$order});
my $derorder = join(", ", @{$order});
$out_derivatives .= "$varname := ($vars) -> eval(diff($f_to_derive($vars), v".
$i_to_derive.")):\n\n";
push @out_cgeneration, "$name = $varname($realvars)";
}
}
return ($out_derivatives, @out_cgeneration);
}
sub maple2c_run_maple {
my ($type, $code, $derivatives, $start_order) = @_;
# save maple file
# print "Generating: /tmp/$$.mpl\n";
open($mfile, ">/tmp/$$.mpl");
printf $mfile "%s", "
Polarization := \"$type\":
Digits := 20: (* constants will have 20 digits *)
interface(warnlevel=0): (* supress all warnings *)
with(CodeGeneration):
\$include <$config{'functional'}.mpl>:
$code
";
close($mfile);
# include dirs for maple
my @incdirs = ("maple",
"maple/lda_exc", "maple/lda_vxc",
"maple/gga_exc", "maple/gga_vxc",
"maple/mgga_exc", "maple/mgga_vxc"
);
my $maple_inc = "";
foreach my $idir (@incdirs){
$maple_inc .= " -I".$config{"srcdir"}."/".$idir;
}
# run maple
my $c_code = `maple $maple_inc -q -u /tmp/$$.mpl`;
#unlink "/tmp/$$.mpl";
my @variables = ("", "", "", "", "", "");
my @n_var = (0, 0, 0, 0, 0, 0);
my @test_1 = ("zk", "vrho", "v2rho2", "v3rho3", "v4rho4", "v5rho5");
my @test_2 = ("EXC", "VXC", "FXC", "KXC", "LXC", "MXC");
my $new_c_code = "";
my $total_order = $start_order;
# for avoiding compilation when high order derivatives are enabled
if($start_order != 0) {
$new_c_code .= "#ifndef XC_DONT_COMPILE_".$test_2[$start_order]."\n\n";
$new_c_code .= " if(order < ".($start_order).") return;\n\n\n";
}
for (split /^/, $c_code) {
my $found = 0;
foreach my $der_order (@{$derivatives}){
# search for a vrho = statement
foreach my $der (@{$der_order}){
if($_ =~ /^\s*?${$der}[1]\s*=/){
${$der}[1] =~ /_([0-9]+)_/;
if (($type eq "pol") || ($1 == 0)) {
my $test = $test_1[$total_order]." != NULL";
if(${$der}[1] =~ /lapl/){
$test .= " && (p->info->flags & XC_FLAGS_NEEDS_LAPLACIAN)";
}
$test .= " && (p->info->flags & XC_FLAGS_HAVE_".$test_2[$total_order].")";
$new_c_code .= " if($test)\n";
$new_c_code .= " ".$_."\n";
}
$found = 1;
last;
}
}
# Search the last derivative for each order
my $last_derivative = ${$der_order}[-1][1];
if($type ne "pol"){
$last_derivative =~ s/_\d+_/_0_/;
}
if(/^\s*$last_derivative\s*=/){
$new_c_code .= "#ifndef XC_DONT_COMPILE_".$test_2[$total_order+1]."\n\n";
$new_c_code .= " if(order < ".($total_order+1).") return;\n\n\n";
$total_order++;
}
}
if(($found == 0) && ($_ =~ /^(t\d+) =/)){
if($n_var[$total_order] % 8 == 0){
$variables[$total_order] .= ";\n" if($n_var[$total_order] != 0);
$variables[$total_order] .= " double ";
}else{
$variables[$total_order] .= ", ";
}
$n_var[$total_order]++;
$variables[$total_order] .= "$1";
$new_c_code .= " ".$_;
}elsif($found == 0){
$new_c_code .= " ".$_;
}
}
my $all_variables = "";
for(my $i=0; $i<$total_order; $i++){
if($n_var[$i] != 0){
$all_variables .= "\n#ifndef XC_DONT_COMPILE_".$test_2[$i]."\n". $variables[$i]. ";\n";
}
}
for(my $i=0; $i<$total_order; $i++){
$all_variables .= "#endif\n\n" if($n_var[$i] != 0);
}
for(my $i=$start_order; $i<$total_order; $i++){
$new_c_code .= "#endif\n\n";
}
if($start_order != 0){
$new_c_code .= "#endif\n\n";
}
return ($all_variables, maple2c_replace($new_c_code));
}
sub maple2c_replace {
# The replacements have to be made in order, so
# we can not use a hash table
my @math_replace = (
qr/_s_/, q{"*"},
qr/_a_/, q{"->"},
qr/_d_/, q{"."},
qr/_(\d+)_/, q{"[$1]"},
# have to do it here, as both Dirac(x) and Dirac(n, x) can appear
qr/Dirac\(.*?\)/, q{"0.0"},
# the derivative of the signum is 0 for us
qr/signum\(1.*\)/, q{"0.0"},
# optimizing specific calls to pow (sometimes we need to be careful with nested parenthesis)
qr/pow\(0.1e1, (?:\(.*?\)|[^\(])*?\)/, q{"0.1e1"},
qr/pow\((.*?), *0.10*e1\)/, q{"($1)"},
qr/pow\((.*?), *-0.10*e1\)/, q{"0.1e1/($1)"},
qr/pow\((.*?), *0.15e1\)/, q{"POW_3_2($1)"},
qr/pow\((.*?), *-0.15e1\)/, q{"0.1e1/POW_3_2($1)"},
qr/pow\((.*?), *0.20*e1\)/, q{"POW_2($1)"},
qr/pow\((.*?), *-0.20*e1\)/, q{"0.1e1/POW_2($1)"},
qr/pow\((.*?), *0.30*e1\)/, q{"POW_3($1)"},
qr/pow\((.*?), *-0.30*e1\)/, q{"0.1e1/POW_3($1)"},
qr/pow\((.*?), *0.50*e0\)/, q{"sqrt($1)"},
qr/pow\((.*?), *-0.50*e0\)/, q{"0.1e1/sqrt($1)"},
qr/pow\((.*?), *0.1e1 \/ 0.3e1\)/, q{"POW_1_3($1)"},
qr/pow\((.*?), *-0.1e1 \/ 0.3e1\)/, q{"0.1e1/POW_1_3($1)"},
qr/pow\((.*?), *0.1e1 \/ 0.4e1\)/, q{"POW_1_4($1)"},
qr/pow\((.*?), *-0.1e1 \/ 0.4e1\)/, q{"0.1e1/POW_1_4($1)"},
qr/pow\((.*?), *0.666666666666666666.e0\)/, q{"POW_2_3($1)"},
qr/pow\((.*?), *-0.666666666666666666.e0\)/, q{"0.1e1 / POW_2_3($1)"},
qr/pow\((.*?), *0.333333333333333333.e0\)/, q{"POW_1_3($1)"},
qr/pow\((.*?), *-0.333333333333333333.e0\)/, q{"0.1e1 / POW_1_3($1)"},
qr/pow\((.*?), *0.1333333333333333333.e1\)/, q{"POW_4_3($1)"},
qr/pow\((.*?), *-0.1333333333333333333.e1\)/, q{"0.1e1 / POW_4_3($1)"},
qr/pow\((.*?), *0.1666666666666666666.e1\)/, q{"POW_5_3($1)"},
qr/pow\((.*?), *-0.1666666666666666666.e1\)/, q{"0.1e1 / POW_5_3($1)"},
qr/pow\((.*?), *0.2333333333333333333.e1\)/, q{"POW_7_3($1)"},
qr/pow\((.*?), *-0.2333333333333333333.e1\)/, q{"0.1e1 / POW_7_3($1)"},
# cleaning up constant expressions
qr/0.31415926535897932385e1/, q{"M_PI"},
qr/sqrt\(0.2e1\)/, q{"M_SQRT2"},
qr/POW_1_3\(0.2e1\)/, q{"M_CBRT2"},
qr/POW_1_3\(0.3e1\)/, q{"M_CBRT3"},
qr/POW_1_3\(0.4e1\)/, q{"M_CBRT4"},
qr/POW_1_3\(0.5e1\)/, q{"M_CBRT5"},
qr/POW_1_3\(0.6e1\)/, q{"M_CBRT6"},
qr/POW_1_3\(M_PI\)/, q{"M_CBRTPI"},
);
my ($text) = @_;
# _s_zk unfortunatly appears in some expressions
if($text =~ /zk_0_ = (.*);/m){
my $zk = $1;
$text =~ s/zk_0_(?! =)/($zk)/g;
}
for(my $j=0; $j<$#math_replace; $j+=2){
$text =~ s/$math_replace[$j]/$math_replace[$j+1]/eeg;
}
for(my $j=0; $j<$#{$config{"replace"}}; $j+=2){
$text =~ s/${$config{"replace"}}[$j]/${$config{"replace"}}[$j+1]/g;
}
return $text;
}
sub maple2c_print_header
{
my ($out) = @_;
my $maple_version = `echo -e "quit;" | maple 2>&1 | head -n 1 | sed 's/^.*Maple/Maple/'`;
chomp $maple_version;
print $out "/*
This file was generated automatically with $0.
Do not edit this file directly as it can be overwritten!!
This Source Code Form is subject to the terms of the Mozilla Public
License, v. 2.0. If a copy of the MPL was not distributed with this
file, You can obtain one at http://mozilla.org/MPL/2.0/.
Maple version : $maple_version
Maple source : $config{'mathfile'}
Type of functional: $config{'functype'}
*/
#define maple2c_order $config{'max_order'}
";
}
sub maple2c_run
{
my ($variables, $derivatives, $variants, $start_order, $input_args, $output_args) = @_;
# open file to write to
my $fname = $config{'srcdir'}."/src/maple2c/".
$config{'functype'}."/".$config{'functional'}.".c";
open my $out, '>', $fname or die "Could not open file $fname for writing\n";
maple2c_print_header($out, $config{'mathfile'},
$config{'functype'}, $config{'max_order'});
my @test_2 = ("EXC", "VXC", "FXC", "KXC", "LXC", "MXC");
print $out "#define MAPLE2C_FLAGS (";
for(my $i=$start_order; $i<=$config{'max_order'}; $i++){
print $out " | " if($i != $start_order);
print $out "XC_FLAGS_I_HAVE_" . $test_2[$i];
}
print $out ")\n\n";
for(my $j=0; $j<$#{$variants}; $j+=2){
($vars_def, $c_code) = maple2c_run_maple(${$variants}[$j],
${$variants}[$j+1], $derivatives, $start_order);
print $out "
static inline void
func_${$variants}[$j](const xc_func_type *p, int order, $input_args $output_args)
{
$vars_def
$config{'prefix'}
$c_code
}
";
}
close($out);
}
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