| 1 |
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| 2 | #include <scconfig.h>
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| 3 | #ifdef HAVE_SSTREAM
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| 4 | # include <sstream>
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| 5 | #else
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| 6 | # include <strstream.h>
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| 7 | #endif
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| 8 | #include <stdlib.h>
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| 9 |
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| 10 | #include <util/misc/formio.h>
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| 11 |
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| 12 | using namespace std;
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| 13 | using namespace sc;
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| 14 |
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| 15 | #undef yyFlexLexer
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| 16 | #define yyFlexLexer MPQCInFlexLexer
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| 17 | #include <FlexLexer.h>
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| 18 |
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| 19 | #include "mpqcin.h"
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| 20 | #include "parse.h"
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| 21 |
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| 22 | int MPQCIn::checking_ = 0;
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| 23 |
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| 24 | MPQCIn::MPQCIn():
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| 25 | nirrep_(0),
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| 26 | mult_(1),
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| 27 | charge_(0),
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| 28 | basis_(0),
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| 29 | auxbasis_(0),
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| 30 | method_(0),
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| 31 | optimize_(0),
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| 32 | gradient_(0),
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| 33 | frequencies_(0),
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| 34 | opt_type_(T_INTERNAL),
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| 35 | redund_coor_(0),
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| 36 | restart_(0),
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| 37 | checkpoint_(1),
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| 38 | atom_charge_(0),
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| 39 | method_xc_(0),
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| 40 | method_grid_(0),
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| 41 | symmetry_(0),
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| 42 | memory_(0),
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| 43 | molecule_bohr_(0),
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| 44 | alpha_(0),
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| 45 | beta_(0),
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| 46 | docc_(0),
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| 47 | socc_(0),
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| 48 | frozen_docc_(0),
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| 49 | frozen_uocc_(0),
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| 50 | method_absmethod_(0),
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| 51 | method_ebc_(0),
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| 52 | method_gbc_(0)
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| 53 | {
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| 54 | lexer_ = new MPQCInFlexLexer;
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| 55 | }
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| 56 |
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| 57 | MPQCIn::~MPQCIn()
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| 58 | {
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| 59 | delete lexer_;
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| 60 | if (basis_.val()) free(basis_.val());
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| 61 | if (auxbasis_.val()) free(auxbasis_.val());
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| 62 | if (method_.val()) free(method_.val());
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| 63 | if (method_xc_.val()) free(method_xc_.val());
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| 64 | if (method_grid_.val()) free(method_grid_.val());
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| 65 | if (symmetry_.val()) free(symmetry_.val());
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| 66 | if (memory_.val()) free(memory_.val());
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| 67 | if (alpha_.val()) free(alpha_.val());
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| 68 | if (beta_.val()) free(beta_.val());
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| 69 | if (docc_.val()) free(docc_.val());
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| 70 | if (socc_.val()) free(socc_.val());
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| 71 | if (frozen_docc_.val()) free(frozen_docc_.val());
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| 72 | if (frozen_uocc_.val()) free(frozen_uocc_.val());
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| 73 | }
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| 74 |
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| 75 | void
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| 76 | MPQCIn::error(const char* s)
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| 77 | {
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| 78 | ExEnv::outn() << ExEnv::program_name()
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| 79 | << ": error: " << s
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| 80 | << endl;
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| 81 | abort();
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| 82 | }
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| 83 |
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| 84 | void
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| 85 | MPQCIn::error2(const char* s, const char *s2)
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| 86 | {
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| 87 | ExEnv::outn() << ExEnv::program_name()
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| 88 | << ": error: " << s << "\"" << s2 << "\""
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| 89 | << endl;
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| 90 | abort();
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| 91 | }
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| 92 |
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| 93 | void
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| 94 | MPQCIn::yerror(const char* s)
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| 95 | {
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| 96 | ExEnv::outn() << ExEnv::program_name()
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| 97 | << ": " << s
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| 98 | << " at line " << lexer_->lineno()+1
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| 99 | << endl;
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| 100 | abort();
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| 101 | }
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| 102 |
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| 103 | void
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| 104 | MPQCIn::yerror2(const char* s, const char *s2)
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| 105 | {
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| 106 | ExEnv::outn() << ExEnv::program_name()
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| 107 | << ": " << s
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| 108 | << " \"" << s2 << "\" at line " << lexer_->lineno()+1
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| 109 | << endl;
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| 110 | abort();
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| 111 | }
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| 112 |
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| 113 | int
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| 114 | MPQCIn::ylex()
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| 115 | {
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| 116 | return lexer_->yylex();
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| 117 | }
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| 118 |
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| 119 | void
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| 120 | MPQCIn::begin_molecule()
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| 121 | {
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| 122 | if (mol_.nonnull()) {
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| 123 | ExEnv::outn() << ExEnv::program_name()
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| 124 | << ": error: second molecule given at line "
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| 125 | << lexer_->lineno()+1
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| 126 | << endl;
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| 127 | abort();
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| 128 | }
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| 129 | mol_ = new Molecule;
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| 130 | }
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| 131 |
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| 132 | void
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| 133 | MPQCIn::end_molecule()
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| 134 | {
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| 135 | //double symtol = 1e-4;
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| 136 | //mol_->set_point_group(mol_->highest_point_group(symtol), symtol*10.0);
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| 137 | }
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| 138 |
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| 139 | void
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| 140 | MPQCIn::add_atom(char *sym, char *xs, char *ys, char *zs)
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| 141 | {
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| 142 | int Z = mol_->atominfo()->string_to_Z(sym, 0);
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| 143 | if (Z == 0) yerror2("bad element", sym);
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| 144 | free(sym);
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| 145 |
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| 146 | char *xse;
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| 147 | double x = strtod(xs,&xse);
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| 148 | if (xse == xs) yerror2("bad x coordinate", xs);
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| 149 | free(xs);
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| 150 |
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| 151 | char *yse;
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| 152 | double y = strtod(ys,&yse);
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| 153 | if (yse == ys) yerror2("bad y coordinate", ys);
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| 154 | free(ys);
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| 155 |
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| 156 | char *zse;
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| 157 | double z = strtod(zs,&zse);
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| 158 | if (zse == zs) yerror2("bad z coordinate", zs);
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| 159 | free(zs);
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| 160 |
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| 161 | mol_->add_atom(Z, x, y, z, 0, 0, atom_charge_.set(), atom_charge_.val());
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| 162 | atom_charge_.reset(0);
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| 163 | }
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| 164 |
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| 165 | void
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| 166 | MPQCIn::set_charge(char *cs)
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| 167 | {
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| 168 | char *cse;
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| 169 | int c = strtol(cs,&cse,10);
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| 170 | if (cse == cs) yerror2("bad charge", cs);
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| 171 | charge_ = c;
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| 172 | free(cs);
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| 173 | }
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| 174 |
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| 175 | void
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| 176 | MPQCIn::set_atom_charge(char *cs)
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| 177 | {
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| 178 | char *cse;
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| 179 | int c = strtol(cs,&cse,10);
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| 180 | if (cse == cs) yerror2("bad atom charge", cs);
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| 181 | atom_charge_ = c;
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| 182 | free(cs);
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| 183 | }
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| 184 |
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| 185 | void
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| 186 | MPQCIn::set_method(char *m)
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| 187 | {
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| 188 | method_ = m;
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| 189 | }
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| 190 |
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| 191 | void
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| 192 | MPQCIn::set_method_xc(char *m)
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| 193 | {
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| 194 | method_xc_ = m;
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| 195 | }
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| 196 |
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| 197 | void
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| 198 | MPQCIn::set_method_grid(char *m)
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| 199 | {
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| 200 | method_grid_ = m;
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| 201 | }
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| 202 |
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| 203 | void
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| 204 | MPQCIn::set_molecule_bohr(int i)
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| 205 | {
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| 206 | molecule_bohr_ = i;
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| 207 | }
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| 208 |
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| 209 | void
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| 210 | MPQCIn::set_basis(char *b)
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| 211 | {
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| 212 | basis_ = b;
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| 213 | }
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| 214 |
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| 215 | void
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| 216 | MPQCIn::set_auxbasis(char *b)
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| 217 | {
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| 218 | auxbasis_ = b;
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| 219 | }
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| 220 |
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| 221 | void
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| 222 | MPQCIn::set_symmetry(char *s)
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| 223 | {
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| 224 | symmetry_ = s;
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| 225 | if (strcmp(s,"auto")) {
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| 226 | Ref<PointGroup> p = new PointGroup(s);
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| 227 | nirrep_ = p->char_table().nirrep();
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| 228 | }
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| 229 | }
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| 230 |
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| 231 | void
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| 232 | MPQCIn::set_memory(char *s)
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| 233 | {
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| 234 | memory_ = s;
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| 235 | }
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| 236 |
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| 237 | void
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| 238 | MPQCIn::set_multiplicity(char *ms)
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| 239 | {
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| 240 | char *mse;
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| 241 | int m = strtol(ms,&mse,10);
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| 242 | if (mse == ms || m <= 0) yerror2("bad multiplicity", ms);
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| 243 | mult_ = m;
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| 244 | free(ms);
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| 245 | }
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| 246 |
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| 247 | void
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| 248 | MPQCIn::set_optimize(int i)
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| 249 | {
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| 250 | optimize_ = i;
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| 251 | }
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| 252 |
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| 253 | void
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| 254 | MPQCIn::set_gradient(int i)
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| 255 | {
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| 256 | gradient_ = i;
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| 257 | }
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| 258 |
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| 259 | void
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| 260 | MPQCIn::set_frequencies(int i)
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| 261 | {
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| 262 | frequencies_ = i;
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| 263 | }
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| 264 |
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| 265 | void
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| 266 | MPQCIn::set_restart(int i)
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| 267 | {
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| 268 | restart_ = i;
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| 269 | }
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| 270 |
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| 271 | void
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| 272 | MPQCIn::set_checkpoint(int i)
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| 273 | {
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| 274 | checkpoint_ = i;
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| 275 | }
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| 276 |
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| 277 | void
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| 278 | MPQCIn::set_redund_coor(int i)
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| 279 | {
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| 280 | redund_coor_ = i;
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| 281 | }
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| 282 |
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| 283 | void
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| 284 | MPQCIn::set_opt_type(int i)
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| 285 | {
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| 286 | opt_type_ = i;
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| 287 | }
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| 288 |
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| 289 | void
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| 290 | MPQCIn::set_docc(std::vector<int> *a)
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| 291 | {
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| 292 | docc_ = a;
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| 293 | }
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| 294 |
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| 295 | void
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| 296 | MPQCIn::set_socc(std::vector<int> *a)
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| 297 | {
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| 298 | socc_ = a;
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| 299 | }
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| 300 |
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| 301 | void
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| 302 | MPQCIn::set_alpha(std::vector<int> *a)
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| 303 | {
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| 304 | alpha_ = a;
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| 305 | }
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| 306 |
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| 307 | void
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| 308 | MPQCIn::set_beta(std::vector<int> *a)
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| 309 | {
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| 310 | beta_ = a;
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| 311 | }
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| 312 |
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| 313 | void
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| 314 | MPQCIn::set_frozen_docc(std::vector<int> *a)
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| 315 | {
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| 316 | frozen_docc_ = a;
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| 317 | }
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| 318 |
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| 319 | void
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| 320 | MPQCIn::set_frozen_uocc(std::vector<int> *a)
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| 321 | {
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| 322 | frozen_uocc_ = a;
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| 323 | }
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| 324 |
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| 325 | void
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| 326 | MPQCIn::set_method_absmethod(const char *m)
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| 327 | {
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| 328 | method_absmethod_ = m;
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| 329 | }
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| 330 |
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| 331 | void
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| 332 | MPQCIn::set_method_ebc(const char *m)
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| 333 | {
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| 334 | method_ebc_ = m;
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| 335 | }
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| 336 |
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| 337 | void
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| 338 | MPQCIn::set_method_gbc(const char *m)
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| 339 | {
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| 340 | method_gbc_ = m;
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| 341 | }
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| 342 |
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| 343 | std::vector<int> *
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| 344 | MPQCIn::make_nnivec(std::vector<int> *a, char *ms)
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| 345 | {
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| 346 | if (ms == 0) return new std::vector<int>;
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| 347 |
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| 348 | char *mse;
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| 349 | int m = strtol(ms,&mse,10);
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| 350 | if (mse == ms || m < 0) yerror2("bad positive integer", ms);
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| 351 | free(ms);
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| 352 |
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| 353 | if (a == 0) a = new std::vector<int>;
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| 354 | a->push_back(m);
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| 355 | return a;
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| 356 | }
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| 357 |
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| 358 | int
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| 359 | MPQCIn::check_string(const char *s)
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| 360 | {
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| 361 | checking_ = 1;
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| 362 | #ifdef HAVE_SSTREAM
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| 363 | istringstream in(s);
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| 364 | #else
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| 365 | istrstream in(s);
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| 366 | #endif
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| 367 | lexer_->switch_streams(&in, &ExEnv::outn());
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| 368 | int token;
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| 369 | while ((token = ylex())) {
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| 370 | if (token == T_OO_INPUT_KEYWORD) return 0;
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| 371 | }
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| 372 | checking_ = 0;
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| 373 | return 1;
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| 374 | }
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| 375 |
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| 376 | char *
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| 377 | MPQCIn::parse_string(const char *s)
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| 378 | {
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| 379 | // read in easy input
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| 380 | #ifdef HAVE_SSTREAM
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| 381 | istringstream in(s);
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| 382 | #else
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| 383 | istrstream in(s);
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| 384 | #endif
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| 385 | lexer_->switch_streams(&in, &ExEnv::outn());
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| 386 | yparse();
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| 387 |
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| 388 | // form the oo input
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| 389 | #ifdef HAVE_SSTREAM
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| 390 | ostringstream ostrs;
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| 391 | #else
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| 392 | ostrstream ostrs;
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| 393 | #endif
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| 394 | SCFormIO::init_ostream(ostrs);
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| 395 | ostrs << decindent;
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| 396 | if (mol_.null()) error("no molecule given");
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| 397 | if (symmetry_.set() && strcmp(symmetry_.val(),"auto") != 0) {
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| 398 | mol_->symmetrize(new PointGroup(symmetry_.val()));
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| 399 | }
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| 400 | ostrs << indent << "molecule<Molecule>: (" << endl;
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| 401 | ostrs << incindent;
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| 402 | ostrs << indent << "symmetry = "
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| 403 | << (symmetry_.set()?symmetry_.val():"auto") << endl;
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| 404 | ostrs << indent << "unit = \""
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| 405 | << (molecule_bohr_.val()?"bohr":"angstrom")
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| 406 | << "\"" << endl;
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| 407 | mol_->print_parsedkeyval(ostrs, 0, 0, 0);
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| 408 | ostrs << decindent;
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| 409 | ostrs << indent << ")" << endl;
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| 410 | write_basis_object(ostrs, "basis", basis_.val());
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| 411 | ostrs << indent << "mpqc: (" << endl;
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| 412 | ostrs << incindent;
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| 413 | ostrs << indent << "do_gradient = " << gradient_.val() << endl;
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| 414 | ostrs << indent << "optimize = " << optimize_.val() << endl;
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| 415 | ostrs << indent << "restart = " << restart_.val() << endl;
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| 416 | ostrs << indent << "checkpoint = " << checkpoint_.val() << endl;
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| 417 | ostrs << indent << "savestate = " << checkpoint_.val() << endl;
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| 418 | bool need_cints = false;
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| 419 | write_energy_object(ostrs, "mole", method_.val(), 0, optimize_.val(),
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| 420 | need_cints);
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| 421 | if (need_cints)
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| 422 | ostrs << indent << "integrals<IntegralCints>: ()" << std::endl;
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| 423 | if (optimize_.val()) {
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| 424 | const char *coortype = "SymmMolecularCoor";
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| 425 | if (opt_type_.val() == T_CARTESIAN) coortype = "CartMolecularCoor";
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| 426 | else if (redund_coor_.val()) coortype = "RedundMolecularCoor";
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| 427 | ostrs << indent << "coor<" << coortype << ">: (" << endl;
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| 428 | ostrs << indent << " molecule = $:molecule" << endl;
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| 429 | if (opt_type_.val() == T_INTERNAL) {
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| 430 | ostrs << indent << " generator<IntCoorGen>: (" << endl;
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| 431 | ostrs << indent << " molecule = $:molecule" << endl;
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| 432 | ostrs << indent << " )" << endl;
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| 433 | }
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| 434 | ostrs << indent << ")" << endl;
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| 435 | ostrs << indent << "opt<QNewtonOpt>: (" << endl;
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| 436 | ostrs << indent << " function = $:mpqc:mole" << endl;
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| 437 | ostrs << indent << " update<BFGSUpdate>: ()" << endl;
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| 438 | ostrs << indent << " convergence<MolEnergyConvergence>: (" << endl;
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| 439 | ostrs << indent << " cartesian = yes" << endl;
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| 440 | ostrs << indent << " energy = $:mpqc:mole" << endl;
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| 441 | ostrs << indent << " )" << endl;
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| 442 | ostrs << indent << ")" << endl;
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| 443 | }
|
|---|
| 444 |
|
|---|
| 445 | if (frequencies_.val()) {
|
|---|
| 446 | ostrs << indent << "freq<MolecularFrequencies>: (" << endl;
|
|---|
| 447 | ostrs << indent << " molecule = $:molecule" << endl;
|
|---|
| 448 | ostrs << indent << ")" << endl;
|
|---|
| 449 | }
|
|---|
| 450 |
|
|---|
| 451 | ostrs << decindent;
|
|---|
| 452 | ostrs << indent << ")" << endl;
|
|---|
| 453 | ostrs << ends;
|
|---|
| 454 |
|
|---|
| 455 | #ifdef HAVE_SSTREAM
|
|---|
| 456 | int n = 1 + strlen(ostrs.str().c_str());
|
|---|
| 457 | char *in_char_array = strcpy(new char[n],ostrs.str().c_str());
|
|---|
| 458 | #else
|
|---|
| 459 | char *in_char_array = ostrs.str();
|
|---|
| 460 | #endif
|
|---|
| 461 | return in_char_array;
|
|---|
| 462 | }
|
|---|
| 463 |
|
|---|
| 464 | void
|
|---|
| 465 | MPQCIn::write_vector(ostream &ostrs,
|
|---|
| 466 | const char *keyvalname,
|
|---|
| 467 | const char *name, MPQCInDatum<std::vector<int> *>&vec,
|
|---|
| 468 | int require_nirrep)
|
|---|
| 469 | {
|
|---|
| 470 | if (vec.set()) {
|
|---|
| 471 | ostrs << indent << keyvalname << " = ";
|
|---|
| 472 | if (!require_nirrep && vec.val()->size() == 1) {
|
|---|
| 473 | ostrs << (*vec.val())[0] << endl;
|
|---|
| 474 | }
|
|---|
| 475 | else if (nirrep_ && vec.val()->size() == nirrep_) {
|
|---|
| 476 | ostrs << "[";
|
|---|
| 477 | for (int i=0; i<nirrep_; i++) {
|
|---|
| 478 | ostrs << " " << (*vec.val())[i];
|
|---|
| 479 | }
|
|---|
| 480 | ostrs << "]" << endl;
|
|---|
| 481 | }
|
|---|
| 482 | else {
|
|---|
| 483 | if (!require_nirrep) error2("need 1 or n_irrep elements in ", name);
|
|---|
| 484 | else {
|
|---|
| 485 | error2("need n_irrep (must give symmetry) elements in ", name);
|
|---|
| 486 | }
|
|---|
| 487 | }
|
|---|
| 488 | }
|
|---|
| 489 | }
|
|---|
| 490 |
|
|---|
| 491 | void
|
|---|
| 492 | MPQCIn::write_energy_object(ostream &ostrs,
|
|---|
| 493 | const char *keyword,
|
|---|
| 494 | const char *method,
|
|---|
| 495 | const char *basis,
|
|---|
| 496 | int coor, bool &need_cints)
|
|---|
| 497 | {
|
|---|
| 498 | int nelectron = int(mol_->nuclear_charge()+1e-6) - charge_.val();
|
|---|
| 499 | if (nelectron < 0) {
|
|---|
| 500 | error("charge is impossibly large");
|
|---|
| 501 | }
|
|---|
| 502 | if (nelectron%2 == 0 && mult_.val()%2 == 0
|
|---|
| 503 | ||nelectron%2 == 1 && mult_.val()%2 == 1) {
|
|---|
| 504 | error("given multiplicity is not possible");
|
|---|
| 505 | }
|
|---|
| 506 |
|
|---|
| 507 | const char *method_object = 0;
|
|---|
| 508 | const char *reference_method = 0;
|
|---|
| 509 | const char *guess_method = method;
|
|---|
| 510 | const char *auxbasis_key = 0;
|
|---|
| 511 | int dft = 0;
|
|---|
| 512 | int uscf = 0;
|
|---|
| 513 | ostringstream o_extra;
|
|---|
| 514 | SCFormIO::init_ostream(o_extra);
|
|---|
| 515 | o_extra << incindent;
|
|---|
| 516 | if (method) {
|
|---|
| 517 | // Hartree-Fock methods
|
|---|
| 518 | if (!strcmp(method, "HF")) {
|
|---|
| 519 | if (mult_.val() == 1) method_object = "CLHF";
|
|---|
| 520 | else { uscf = 1; method_object = "UHF"; }
|
|---|
| 521 | }
|
|---|
| 522 | else if (!strcmp(method, "RHF")) {
|
|---|
| 523 | if (mult_.val() == 1) method_object = "CLHF";
|
|---|
| 524 | else method_object = "HSOSHF";
|
|---|
| 525 | }
|
|---|
| 526 | else if (!strcmp(method, "UHF")) {
|
|---|
| 527 | method_object = "UHF";
|
|---|
| 528 | uscf = 1;
|
|---|
| 529 | }
|
|---|
| 530 | // Density Functional Methods
|
|---|
| 531 | else if (!strcmp(method, "KS")) {
|
|---|
| 532 | guess_method = "HF";
|
|---|
| 533 | if (mult_.val() == 1) method_object = "CLKS";
|
|---|
| 534 | else { uscf = 1; method_object = "UKS"; }
|
|---|
| 535 | dft = 1;
|
|---|
| 536 | }
|
|---|
| 537 | else if (!strcmp(method, "RKS")) {
|
|---|
| 538 | guess_method = "RHF";
|
|---|
| 539 | if (mult_.val() == 1) method_object = "CLKS";
|
|---|
| 540 | else method_object = "HSOSKS";
|
|---|
| 541 | dft = 1;
|
|---|
| 542 | }
|
|---|
| 543 | else if (!strcmp(method, "UKS")) {
|
|---|
| 544 | guess_method = "UHF";
|
|---|
| 545 | method_object = "UKS";
|
|---|
| 546 | dft = 1;
|
|---|
| 547 | uscf = 1;
|
|---|
| 548 | }
|
|---|
| 549 | // Perturbation Theory
|
|---|
| 550 | else if (!strcmp(method, "MP2")) {
|
|---|
| 551 | guess_method = 0;
|
|---|
| 552 | method_object = "MBPT2";
|
|---|
| 553 | reference_method = "HF";
|
|---|
| 554 | if (mult_.val() != 1) {
|
|---|
| 555 | error("MP2 can only be used with multiplicity 1: try ZAPT2");
|
|---|
| 556 | }
|
|---|
| 557 | }
|
|---|
| 558 | // Perturbation Theory
|
|---|
| 559 | else if (!strcmp(method, "MP2-R12/A")) {
|
|---|
| 560 | need_cints = true;
|
|---|
| 561 | auxbasis_key = "aux_basis";
|
|---|
| 562 | guess_method = 0;
|
|---|
| 563 | method_object = "MBPT2_R12";
|
|---|
| 564 | reference_method = "HF";
|
|---|
| 565 | o_extra << indent << "stdapprox = \"A\"" << endl;
|
|---|
| 566 | if (method_absmethod_.val() != 0)
|
|---|
| 567 | o_extra << indent
|
|---|
| 568 | << "abs_method = " << method_absmethod_.val() << endl;
|
|---|
| 569 | if (method_ebc_.val() != 0)
|
|---|
| 570 | o_extra << indent
|
|---|
| 571 | << "ebc = " << method_ebc_.val() << endl;
|
|---|
| 572 | if (method_gbc_.val() != 0)
|
|---|
| 573 | o_extra << indent
|
|---|
| 574 | << "gbc = " << method_gbc_.val() << endl;
|
|---|
| 575 | if (mult_.val() != 1) {
|
|---|
| 576 | error("MP2-R12 can only be used with multiplicity 1");
|
|---|
| 577 | }
|
|---|
| 578 | }
|
|---|
| 579 | // Perturbation Theory
|
|---|
| 580 | else if (!strcmp(method, "MP2-R12/A'")) {
|
|---|
| 581 | need_cints = true;
|
|---|
| 582 | auxbasis_key = "aux_basis";
|
|---|
| 583 | guess_method = 0;
|
|---|
| 584 | method_object = "MBPT2_R12";
|
|---|
| 585 | reference_method = "HF";
|
|---|
| 586 | o_extra << indent << "stdapprox = \"A'\"" << endl;
|
|---|
| 587 | if (method_absmethod_.val() != 0)
|
|---|
| 588 | o_extra << indent
|
|---|
| 589 | << "abs_method = " << method_absmethod_.val() << endl;
|
|---|
| 590 | if (method_ebc_.val() != 0)
|
|---|
| 591 | o_extra << indent
|
|---|
| 592 | << "ebc = " << method_ebc_.val() << endl;
|
|---|
| 593 | if (method_gbc_.val() != 0)
|
|---|
| 594 | o_extra << indent
|
|---|
| 595 | << "gbc = " << method_gbc_.val() << endl;
|
|---|
| 596 | if (mult_.val() != 1) {
|
|---|
| 597 | error("MP2-R12 can only be used with multiplicity 1");
|
|---|
| 598 | }
|
|---|
| 599 | }
|
|---|
| 600 | else if (!strcmp(method, "ZAPT2")) {
|
|---|
| 601 | guess_method = 0;
|
|---|
| 602 | method_object = "MBPT2";
|
|---|
| 603 | reference_method = "RHF";
|
|---|
| 604 | if (mult_.val() == 1) {
|
|---|
| 605 | error("ZAPT2 can only be used with multiplicity != 1: try MP2");
|
|---|
| 606 | }
|
|---|
| 607 | if (optimize_.val() || gradient_.val() || frequencies_.val()) {
|
|---|
| 608 | error("cannot do a gradient or optimization with ZAPT2");
|
|---|
| 609 | }
|
|---|
| 610 | }
|
|---|
| 611 | else error2("invalid method: ", method);
|
|---|
| 612 | }
|
|---|
| 613 | else error("no method given");
|
|---|
| 614 | ostrs << indent << keyword << "<" << method_object << ">: (" << endl;
|
|---|
| 615 | ostrs << incindent;
|
|---|
| 616 | ostrs << o_extra.str();
|
|---|
| 617 | if (auxbasis_key
|
|---|
| 618 | && auxbasis_.val() != 0
|
|---|
| 619 | && strcmp(auxbasis_.val(),basis_.val()) != 0) write_basis_object(ostrs, auxbasis_key, auxbasis_.val());
|
|---|
| 620 | if (need_cints) ostrs << indent << "integrals<IntegralCints>: ()" << endl;
|
|---|
| 621 | ostrs << indent << "total_charge = " << charge_.val() << endl;
|
|---|
| 622 | ostrs << indent << "multiplicity = " << mult_.val() << endl;
|
|---|
| 623 | ostrs << indent << "molecule = $:molecule" << endl;
|
|---|
| 624 | if (memory_.val()) ostrs << indent << "memory = " << memory_.val() << endl;
|
|---|
| 625 | if (!strcmp(keyword, "mole") && !reference_method) {
|
|---|
| 626 | ostrs << indent << "print_npa = 1" << endl;
|
|---|
| 627 | }
|
|---|
| 628 | if (reference_method) {
|
|---|
| 629 | write_vector(ostrs, "nfzc", "frozen_docc", frozen_docc_, 0);
|
|---|
| 630 | write_vector(ostrs, "nfzv", "frozen_uocc", frozen_uocc_, 0);
|
|---|
| 631 | }
|
|---|
| 632 | else {
|
|---|
| 633 | if (uscf && (docc_.set() || socc_.set())) {
|
|---|
| 634 | error("cannot set docc or socc for unrestricted methods"
|
|---|
| 635 | " (use alpha and beta)");
|
|---|
| 636 | }
|
|---|
| 637 | else if (uscf) {
|
|---|
| 638 | write_vector(ostrs, "alpha", "alpha", alpha_, 1);
|
|---|
| 639 | write_vector(ostrs, "beta", "beta", beta_, 1);
|
|---|
| 640 | }
|
|---|
| 641 | else if (alpha_.set() || beta_.set()) {
|
|---|
| 642 | error("cannot set alpha or beta for restricted methods"
|
|---|
| 643 | " (use docc and socc)");
|
|---|
| 644 | }
|
|---|
| 645 | else {
|
|---|
| 646 | write_vector(ostrs, "docc", "docc", docc_, 1);
|
|---|
| 647 | write_vector(ostrs, "socc", "socc", socc_, 1);
|
|---|
| 648 | }
|
|---|
| 649 | }
|
|---|
| 650 | if (coor) ostrs << indent << "coor = $:mpqc:coor" << endl;
|
|---|
| 651 | if (basis) {
|
|---|
| 652 | write_basis_object(ostrs, "basis", basis);
|
|---|
| 653 | }
|
|---|
| 654 | else {
|
|---|
| 655 | ostrs << indent << "basis = $:basis" << endl;
|
|---|
| 656 | }
|
|---|
| 657 | if (dft) {
|
|---|
| 658 | if (method_xc_.set()) {
|
|---|
| 659 | ostrs << indent << "functional<StdDenFunctional>: ( name = \""
|
|---|
| 660 | << method_xc_.val()
|
|---|
| 661 | << "\" )" << endl;
|
|---|
| 662 | }
|
|---|
| 663 | else error("no exchange-correlation functional given");
|
|---|
| 664 | if (method_grid_.set()) {
|
|---|
| 665 | ostrs << indent << "integrator<RadialAngularIntegrator>: ( grid = \""
|
|---|
| 666 | << method_grid_.val()
|
|---|
| 667 | << "\" )" << endl;
|
|---|
| 668 | }
|
|---|
| 669 | }
|
|---|
| 670 | if (dft || (!(basis
|
|---|
| 671 | && !strncmp("STO",basis,3))
|
|---|
| 672 | && !(basis
|
|---|
| 673 | && !strncmp("DZ",basis,2))
|
|---|
| 674 | && strncmp("STO",basis_.val(),3)
|
|---|
| 675 | && guess_method)) {
|
|---|
| 676 | if (frequencies_.val()) {
|
|---|
| 677 | ostrs << indent << "keep_guess_wavefunction = 1" << endl;;
|
|---|
| 678 | }
|
|---|
| 679 | const char *guess_basis;
|
|---|
| 680 | if (need_cints) guess_basis = "DZ (Dunning)";
|
|---|
| 681 | else guess_basis = "STO-3G";
|
|---|
| 682 | write_energy_object(ostrs, "guess_wavefunction",
|
|---|
| 683 | guess_method, guess_basis, 0, need_cints);
|
|---|
| 684 | }
|
|---|
| 685 | if (reference_method) {
|
|---|
| 686 | ostrs << indent << "nfzc = auto" << endl;;
|
|---|
| 687 | write_energy_object(ostrs, "reference",
|
|---|
| 688 | reference_method, 0, 0, need_cints);
|
|---|
| 689 | }
|
|---|
| 690 | ostrs << decindent;
|
|---|
| 691 | ostrs << indent << ")" << endl;
|
|---|
| 692 | }
|
|---|
| 693 |
|
|---|
| 694 | void
|
|---|
| 695 | MPQCIn::write_basis_object(ostream &ostrs,
|
|---|
| 696 | const char *keyword,
|
|---|
| 697 | const char *basis)
|
|---|
| 698 | {
|
|---|
| 699 | if (!basis) error("no basis given");
|
|---|
| 700 | ostrs << indent << keyword << "<GaussianBasisSet>: (" << endl;
|
|---|
| 701 | ostrs << incindent;
|
|---|
| 702 | ostrs << indent << "molecule = $:molecule" << endl;
|
|---|
| 703 | ostrs << indent << "name = \"" << basis << "\"" << endl;
|
|---|
| 704 | ostrs << decindent;
|
|---|
| 705 | ostrs << indent << ")" << endl;
|
|---|
| 706 | }
|
|---|
