从Gaussian 09的Hartree-Fock计算的fchk文件转换到Columbus的mocoef文件的脚本

这个脚本用于将Gaussian 09的Hartree-Fock计算的.fchk文件转换到Columbus软件使用的mocoef文件。

需要说明的是，测试工作还不完善，不保证此脚本的正确性。

注意：两个软件所使用的基组以及对称性等等必须完全一致！

#! /usr/bin/perl

# code by luozhen

# ATTENTION: MAKE SURE that the SAME BASIS SET has been used in the two softwares.

# results saved in the file "mocoef"
# you MUST have the access to write in the work directory.
open (Columbus, ">mocoef") or die "Can not create file \"mocoef\"!";

# read input data
# use command as "./hfg09tocol.pl inputfile" in bash shell.
while (<>) {
	push @lines, $_;
}

# check necessary info
while ($id < @lines) {
        if ($lines[$id] =~ m/Number of electrons.*([0-9][0-9]+)/) {
                $count_electrons = $1;
        } elsif ($lines[$id] =~ m/basis functions.*([0-9][0-9]+)/) {
		$count_basis_func = $1;
	} elsif ($lines[$id] =~ m/independent functions.*([0-9][0-9]+)/) {
		$count_indp_func = $1;
	} elsif ($lines[$id] =~ m/Alpha Orbital Energies/) {
		$id_start_energy = $id + 1;
	} elsif ($lines[$id] =~ m/Alpha MO coefficients/) {
		$id_start_mocoef = $id + 1;
		$id_end_energy = $id - 1;
	} elsif ($lines[$id] =~ m/Total SCF Density/) {
		$id_end_mocoef = $id - 1;
	}
	$id++;	
}

# read orbital energies
$lines_count_orbeng = $id_end_energy - $id_start_energy + 1;
@data_orbeng = splice @lines, $id_start_energy, $lines_count_orbeng;

# read MO coefficients
$lines_count_mocoef = $id_end_mocoef - $id_start_mocoef + 1;
$id_start_mocoef -= $lines_count_orbeng;
@data_mocoef = splice @lines, $id_start_mocoef, $lines_count_mocoef;

# necessary lines in the file "mocoef"
print Columbus " 2mocoef\nheader\n" . "\t" x 5 . " 2\nHermit Integral Program : Gaussian 09 \nmo coefficients generated by Gaussian 09\n" . "\t" x 5 . " 1\n" . "\t" x 5 . "$count_basis_func" . "\t" x 5 . "$count_indp_func\n A\n";

# MO coefficients, print
print Columbus "mocoef\n(1p4e16.8)\n";
{
        my @numbers;
        foreach (@data_mocoef) {
                my @temp = split;
                push @numbers, @temp;
        }
        my $count = 0;
        my $counts = @numbers;
        while ($count < $counts) {
                printf Columbus "%16s", $numbers[$count];
                if (($count + 1) % 4 == 0) {# 4 numbers per line
                        print Columbus "\n";
                        $count ++;
                } elsif (($count + 1) % $count_basis_func == 0) {
                        print Columbus "\n";
                        splice @numbers, 0, $count_basis_func;
                        $counts = @numbers;
                        $count = 0;
                } else {
                        $count ++;
                }
        }
}

# orbocc, calculate and print
# there's no data about orbitals occupation in Gaussian's *.fchk file.
# so I have to do some calculations myself,
# and I can not ensure that the result of the following block is perfectly correct.
print Columbus "orbocc\n(1p4e16.8)\n";
{
        my $count = 0;
        my @numbers;
        my $count_double_occ = $count_electrons / 2;
        if ($count_electrons % 2 == 0) {
                while ($count < $count_basis_func) {
                        if ($count < $count_double_occ) {
                                push @numbers, "2.00000000E+00";
                        } else {
                                push @numbers, "0.00000000E+00";
                        }
                        $count ++;
                }
        } else {
                while ($count < $count_basis_func) {
                        if ($count < $count_double_occ) {
                                push @numbers, "2.00000000E+00";
                        } elsif ($count < $count_double_occ) {
                                push @numbers, "1.00000000E+00";
                        } else {
                                push @numbers, "0.00000000E+00";
                        }
                        $count ++;
                }
        }
        my $count = 0;
        my $counts = @numbers;
        while ($count < $counts) {
                printf Columbus "%16s", $numbers[$count];
                if (($count + 1) % 4 == 0) {# 4 numbers per line
                        print Columbus "\n";
                }
                $count ++;
        }
        print Columbus "\n";
}
                
# energy, print
print Columbus "energy\n(1p4e16.8)\n";
{
        my @numbers;
        foreach (@data_orbeng) {
                my @temp = split;
                push @numbers, @temp;
        }
        my $count = 0;
        my $counts = @numbers;
        while ($count < $counts) {
                printf Columbus "%16s", $numbers[$count];
                if (($count + 1) % 4 == 0) {# 4 numbers per line
                        print Columbus "\n";
                }
                $count ++;
        }
        print Columbus "\n";
}