<commit_before>#include "xcint.hpp"

static struct alias_data aliases_array[XC_MAX_ALIASES] =
{
  {"null","No functional",{{"slaterx",0.0}} },
  {"lda","Slater exchange and VWN5 correlation",{{"slaterx",1.0},{"vwn5c",1.0}} },
  {"blyp","Becke exchange and LYP correlation",{{"beckex",1.0},{"lypc",1.0}} },
  {"pbe","PBE exchange and correlation",{{"pbex",1.0},{"pbec",1.0}} },
  {"bp86","Becke-Perdew 1986",{{"beckex",1.0},{"p86c",1.0}} },
  {"kt2","Keal-Tozer 2",{{"slaterx",1.07173},{"ktx",-0.006},{"vwn5c",0.576727}} },
  {"kt3","Keal-Tozer 3",{{"slaterx",1.092},{"ktx",-0.004},{"optxcorr",-0.925452},{"lypc",0.864409}} },
  // Hybrid Functionals
  {"pbe0","Perdew-Burke-Ernzerhof",{{"pbex",0.75},{"pbec",1.0},{"exx",0.25}} }, 
  {"b3lyp","Becke-3-paramater-LYP (VWN5 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"lypc",0.81},{"vwn5c",0.19},{"exx",0.20}} }, 
  {"m06","M06", {{"m06c",1.0},{"m06x",1.0}} }, 
  {"m06-2x","M06 2X", {{"m06x2c",1.0},{"m06x2x",1.0}} }, 
  {"m06L","M06 L", {{"m06lc",1.0},{"m06lx",1.0}} }, 
  {"b3lyp-g","Becke-3-paramater-LYP (VWN3 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"lypc",0.81},{"vwn3c",0.19},{"exx",0.20}} }, 
  {"b3p86","Becke-3-paramater-LYP (VWN5 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"p86c",0.81},{"vwn5c",1.0},{"exx",0.20}} }, 
  {"b3p86-g","Becke-3-paramater-LYP (VWN3 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"p86c",0.81},{"vwn3c",1.0},{"exx",0.20}} }, 
  {"bpw91","Becke 88 exchange+PW91",{{"beckex",1.0},{"pw91c",1.0}} },
};

// TODO: OLYP


struct alias_data *xcint_aliases = aliases_array;
<commit_msg>Add b97 and b97_2 to aliases<commit_after>#include "xcint.hpp"

static struct alias_data aliases_array[XC_MAX_ALIASES] =
{
  {"null","No functional",{{"slaterx",0.0}} },
  {"lda","Slater exchange and VWN5 correlation",{{"slaterx",1.0},{"vwn5c",1.0}} },
  {"blyp","Becke exchange and LYP correlation",{{"beckex",1.0},{"lypc",1.0}} },
  {"pbe","PBE exchange and correlation",{{"pbex",1.0},{"pbec",1.0}} },
  {"bp86","Becke-Perdew 1986",{{"beckex",1.0},{"p86c",1.0}} },
  {"kt2","Keal-Tozer 2",{{"slaterx",1.07173},{"ktx",-0.006},{"vwn5c",0.576727}} },
  {"kt3","Keal-Tozer 3",{{"slaterx",1.092},{"ktx",-0.004},{"optxcorr",-0.925452},{"lypc",0.864409}} },
  // Hybrid Functionals
  {"pbe0","Perdew-Burke-Ernzerhof",{{"pbex",0.75},{"pbec",1.0},{"exx",0.25}} }, 
  {"b3lyp","Becke-3-paramater-LYP (VWN5 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"lypc",0.81},{"vwn5c",0.19},{"exx",0.20}} }, 
  {"m06","M06", {{"m06c",1.0},{"m06x",1.0}} }, 
  {"m06-2x","M06 2X", {{"m06x2c",1.0},{"m06x2x",1.0}} }, 
  {"m06L","M06 L", {{"m06lc",1.0},{"m06lx",1.0}} }, 
  {"b3lyp-g","Becke-3-paramater-LYP (VWN3 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"lypc",0.81},{"vwn3c",0.19},{"exx",0.20}} }, 
  {"b3p86","Becke-3-paramater-LYP (VWN5 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"p86c",0.81},{"vwn5c",1.0},{"exx",0.20}} }, 
  {"b3p86-g","Becke-3-paramater-LYP (VWN3 form)", {{"slaterx",0.80},{"beckecorrx",0.72},{"p86c",0.81},{"vwn3c",1.0},{"exx",0.20}} }, 
  {"bpw91","Becke 88 exchange+PW91",{{"beckex",1.0},{"pw91c",1.0}} },
  {"b97","B97 exchange and correlation", {{"b97x",1.0},{"b97c",1.0},{"exx",0.1943}} },
  {"b97_2","B97-2 exchange and correlation", {{"b97_2x",1.0},{"b97_2c",1.0},{"exx",0.21}} },
};

// TODO: OLYP


struct alias_data *xcint_aliases = aliases_array;

{'fraction_non_alphanumeric': 0.3426949507021213, 'fraction_numerical': 0.14072303555422766, 'mean_word_length': 6.557562076749436, 'pattern_counts': {'":': 0, '<': 3, '<?xml version=': 0, '>': 3, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '1179281', 'n_tokens_mistral': 1887, 'n_tokens_neox': 1702, 'n_words': 143}