這個腳本用于將Gaussian 09的Hartree-Fock計算的.fchk文件轉換到Columbus軟件使用的mocoef文件。

需要說明的是，測試工作還不完善，不保證此腳本的正確性。

注意：兩個軟件所使用的基組以及對稱性等等必須完全一致！

#! /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 (($count + 1) % 4 == 0) {# 4 numbers per lineprint Columbus "\n";$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 (($count + 1) % 4 == 0) {# 4 numbers per lineprint Columbus "\n";}$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 (($count + 1) % 4 == 0) {# 4 numbers per lineprint Columbus "\n";}$count ++;}print Columbus "\n"; }

總結

以上是生活随笔為你收集整理的从Gaussian 09的Hartree-Fock计算的fchk文件转换到Columbus的mocoef文件的脚本的全部內容，希望文章能夠幫你解決所遇到的問題。

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