source: molecuilder/src/config.cpp@ c4a0a2

Last change on this file since c4a0a2 was c4a0a2, checked in by Frederik Heber <heber@…>, 17 years ago

enabled fast parsing (-n)

config::Load(): the repetition and thereby impossible setting of "sequential" makes reading of big configs very slow. Hence, a command line parameter can be specified to skip more instances of Ion_Type...
  • Property mode set to 100644
File size: 57.6 KB
Line 
1/** \file config.cpp
2 *
3 * Function implementations for the class config.
4 *
5 */
6
7#include "molecules.hpp"
8
9/************************************* Functions for class config ***************************/
10
11/** Constructor for config file class.
12 */
13config::config()
14{
15 mainname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
16 defaultpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
17 pseudopotpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
18 configpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
19 configname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
20 strcpy(mainname,"pcp");
21 strcpy(defaultpath,"not specified");
22 strcpy(pseudopotpath,"not specified");
23 configpath[0]='\0';
24 configname[0]='\0';
25
26 FastParsing = false;
27 ProcPEGamma=8;
28 ProcPEPsi=1;
29 DoOutVis=0;
30 DoOutMes=1;
31 DoOutNICS=0;
32 DoOutOrbitals=0;
33 DoOutCurrent=0;
34 DoPerturbation=0;
35 DoFullCurrent=0;
36 CommonWannier=0;
37 SawtoothStart=0.01;
38 VectorPlane=0;
39 VectorCut=0;
40 UseAddGramSch=1;
41 Seed=1;
42
43 MaxOuterStep=0;
44 Deltat=0;
45 OutVisStep=10;
46 OutSrcStep=5;
47 TargetTemp=0.00095004455;
48 ScaleTempStep=25;
49 MaxPsiStep=0;
50 EpsWannier=1e-7;
51
52 MaxMinStep=100;
53 RelEpsTotalEnergy=1e-7;
54 RelEpsKineticEnergy=1e-5;
55 MaxMinStopStep=1;
56 MaxMinGapStopStep=0;
57 MaxInitMinStep=100;
58 InitRelEpsTotalEnergy=1e-5;
59 InitRelEpsKineticEnergy=1e-4;
60 InitMaxMinStopStep=1;
61 InitMaxMinGapStopStep=0;
62
63 //BoxLength[NDIM*NDIM];
64
65 ECut=128.;
66 MaxLevel=5;
67 RiemannTensor=0;
68 LevRFactor=0;
69 RiemannLevel=0;
70 Lev0Factor=2;
71 RTActualUse=0;
72 PsiType=0;
73 MaxPsiDouble=0;
74 PsiMaxNoUp=0;
75 PsiMaxNoDown=0;
76 AddPsis=0;
77
78 RCut=20.;
79 StructOpt=0;
80 IsAngstroem=1;
81 RelativeCoord=0;
82 MaxTypes=0;
83};
84
85
86/** Destructor for config file class.
87 */
88config::~config()
89{
90 Free((void **)&mainname, "config::~config: *mainname");
91 Free((void **)&defaultpath, "config::~config: *defaultpath");
92 Free((void **)&pseudopotpath, "config::~config: *pseudopotpath");
93 Free((void **)&configpath, "config::~config: *configpath");
94 Free((void **)&configname, "config::~config: *configname");
95};
96
97/** Displays menu for editing each entry of the config file.
98 * Nothing fancy here, just lots of cout << Verbose(0)s for the menu and a switch/case
99 * for each entry of the config file structure.
100 */
101void config::Edit(molecule *mol)
102{
103 char choice;
104
105 do {
106 cout << Verbose(0) << "===========EDIT CONFIGURATION============================" << endl;
107 cout << Verbose(0) << " A - mainname (prefix for all runtime files)" << endl;
108 cout << Verbose(0) << " B - Default path (for runtime files)" << endl;
109 cout << Verbose(0) << " C - Path of pseudopotential files" << endl;
110 cout << Verbose(0) << " D - Number of coefficient sharing processes" << endl;
111 cout << Verbose(0) << " E - Number of wave function sharing processes" << endl;
112 cout << Verbose(0) << " F - 0: Don't output density for OpenDX, 1: do" << endl;
113 cout << Verbose(0) << " G - 0: Don't output physical data, 1: do" << endl;
114 cout << Verbose(0) << " H - 0: Don't output densities of each unperturbed orbital for OpenDX, 1: do" << endl;
115 cout << Verbose(0) << " I - 0: Don't output current density for OpenDX, 1: do" << endl;
116 cout << Verbose(0) << " J - 0: Don't do the full current calculation, 1: do" << endl;
117 cout << Verbose(0) << " K - 0: Don't do perturbation calculation to obtain susceptibility and shielding, 1: do" << endl;
118 cout << Verbose(0) << " L - 0: Wannier centres as calculated, 1: common centre for all, 2: unite centres according to spread, 3: cell centre, 4: shifted to nearest grid point" << endl;
119 cout << Verbose(0) << " M - Absolute begin of unphysical sawtooth transfer for position operator within cell" << endl;
120 cout << Verbose(0) << " N - (0,1,2) x,y,z-plane to do two-dimensional current vector cut" << endl;
121 cout << Verbose(0) << " O - Absolute position along vector cut axis for cut plane" << endl;
122 cout << Verbose(0) << " P - Additional Gram-Schmidt-Orthonormalization to stabilize numerics" << endl;
123 cout << Verbose(0) << " Q - Initial integer value of random number generator" << endl;
124 cout << Verbose(0) << " R - for perturbation 0, for structure optimization defines upper limit of iterations" << endl;
125 cout << Verbose(0) << " T - Output visual after ...th step" << endl;
126 cout << Verbose(0) << " U - Output source densities of wave functions after ...th step" << endl;
127 cout << Verbose(0) << " X - minimization iterations per wave function, if unsure leave at default value 0" << endl;
128 cout << Verbose(0) << " Y - tolerance value for total spread in iterative Jacobi diagonalization" << endl;
129 cout << Verbose(0) << " Z - Maximum number of minimization iterations" << endl;
130 cout << Verbose(0) << " a - Relative change in total energy to stop min. iteration" << endl;
131 cout << Verbose(0) << " b - Relative change in kinetic energy to stop min. iteration" << endl;
132 cout << Verbose(0) << " c - Check stop conditions every ..th step during min. iteration" << endl;
133 cout << Verbose(0) << " e - Maximum number of minimization iterations during initial level" << endl;
134 cout << Verbose(0) << " f - Relative change in total energy to stop min. iteration during initial level" << endl;
135 cout << Verbose(0) << " g - Relative change in kinetic energy to stop min. iteration during initial level" << endl;
136 cout << Verbose(0) << " h - Check stop conditions every ..th step during min. iteration during initial level" << endl;
137 cout << Verbose(0) << " j - six lower diagonal entries of matrix, defining the unit cell" << endl;
138 cout << Verbose(0) << " k - Energy cutoff of plane wave basis in Hartree" << endl;
139 cout << Verbose(0) << " l - Maximum number of levels in multi-level-ansatz" << endl;
140 cout << Verbose(0) << " m - Factor by which grid nodes increase between standard and upper level" << endl;
141 cout << Verbose(0) << " n - 0: Don't use RiemannTensor, 1: Do" << endl;
142 cout << Verbose(0) << " o - Factor by which grid nodes increase between Riemann and standard(?) level" << endl;
143 cout << Verbose(0) << " p - Number of Riemann levels" << endl;
144 cout << Verbose(0) << " r - 0: Don't Use RiemannTensor, 1: Do" << endl;
145 cout << Verbose(0) << " s - 0: Doubly occupied orbitals, 1: Up-/Down-Orbitals" << endl;
146 cout << Verbose(0) << " t - Number of orbitals (depends pn SpinType)" << endl;
147 cout << Verbose(0) << " u - Number of SpinUp orbitals (depends on SpinType)" << endl;
148 cout << Verbose(0) << " v - Number of SpinDown orbitals (depends on SpinType)" << endl;
149 cout << Verbose(0) << " w - Number of additional, unoccupied orbitals" << endl;
150 cout << Verbose(0) << " x - radial cutoff for ewald summation in Bohrradii" << endl;
151 cout << Verbose(0) << " y - 0: Don't do structure optimization beforehand, 1: Do" << endl;
152 cout << Verbose(0) << " z - 0: Units are in Bohr radii, 1: units are in Aengstrom" << endl;
153 cout << Verbose(0) << " i - 0: Coordinates given in file are absolute, 1: ... are relative to unit cell" << endl;
154 cout << Verbose(0) << "=========================================================" << endl;
155 cout << Verbose(0) << "INPUT: ";
156 cin >> choice;
157
158 switch (choice) {
159 case 'A': // mainname
160 cout << Verbose(0) << "Old: " << config::mainname << "\t new: ";
161 cin >> config::mainname;
162 break;
163 case 'B': // defaultpath
164 cout << Verbose(0) << "Old: " << config::defaultpath << "\t new: ";
165 cin >> config::defaultpath;
166 break;
167 case 'C': // pseudopotpath
168 cout << Verbose(0) << "Old: " << config::pseudopotpath << "\t new: ";
169 cin >> config::pseudopotpath;
170 break;
171
172 case 'D': // ProcPEGamma
173 cout << Verbose(0) << "Old: " << config::ProcPEGamma << "\t new: ";
174 cin >> config::ProcPEGamma;
175 break;
176 case 'E': // ProcPEPsi
177 cout << Verbose(0) << "Old: " << config::ProcPEPsi << "\t new: ";
178 cin >> config::ProcPEPsi;
179 break;
180 case 'F': // DoOutVis
181 cout << Verbose(0) << "Old: " << config::DoOutVis << "\t new: ";
182 cin >> config::DoOutVis;
183 break;
184 case 'G': // DoOutMes
185 cout << Verbose(0) << "Old: " << config::DoOutMes << "\t new: ";
186 cin >> config::DoOutMes;
187 break;
188 case 'H': // DoOutOrbitals
189 cout << Verbose(0) << "Old: " << config::DoOutOrbitals << "\t new: ";
190 cin >> config::DoOutOrbitals;
191 break;
192 case 'I': // DoOutCurrent
193 cout << Verbose(0) << "Old: " << config::DoOutCurrent << "\t new: ";
194 cin >> config::DoOutCurrent;
195 break;
196 case 'J': // DoFullCurrent
197 cout << Verbose(0) << "Old: " << config::DoFullCurrent << "\t new: ";
198 cin >> config::DoFullCurrent;
199 break;
200 case 'K': // DoPerturbation
201 cout << Verbose(0) << "Old: " << config::DoPerturbation << "\t new: ";
202 cin >> config::DoPerturbation;
203 break;
204 case 'L': // CommonWannier
205 cout << Verbose(0) << "Old: " << config::CommonWannier << "\t new: ";
206 cin >> config::CommonWannier;
207 break;
208 case 'M': // SawtoothStart
209 cout << Verbose(0) << "Old: " << config::SawtoothStart << "\t new: ";
210 cin >> config::SawtoothStart;
211 break;
212 case 'N': // VectorPlane
213 cout << Verbose(0) << "Old: " << config::VectorPlane << "\t new: ";
214 cin >> config::VectorPlane;
215 break;
216 case 'O': // VectorCut
217 cout << Verbose(0) << "Old: " << config::VectorCut << "\t new: ";
218 cin >> config::VectorCut;
219 break;
220 case 'P': // UseAddGramSch
221 cout << Verbose(0) << "Old: " << config::UseAddGramSch << "\t new: ";
222 cin >> config::UseAddGramSch;
223 break;
224 case 'Q': // Seed
225 cout << Verbose(0) << "Old: " << config::Seed << "\t new: ";
226 cin >> config::Seed;
227 break;
228
229 case 'R': // MaxOuterStep
230 cout << Verbose(0) << "Old: " << config::MaxOuterStep << "\t new: ";
231 cin >> config::MaxOuterStep;
232 break;
233 case 'T': // OutVisStep
234 cout << Verbose(0) << "Old: " << config::OutVisStep << "\t new: ";
235 cin >> config::OutVisStep;
236 break;
237 case 'U': // OutSrcStep
238 cout << Verbose(0) << "Old: " << config::OutSrcStep << "\t new: ";
239 cin >> config::OutSrcStep;
240 break;
241 case 'X': // MaxPsiStep
242 cout << Verbose(0) << "Old: " << config::MaxPsiStep << "\t new: ";
243 cin >> config::MaxPsiStep;
244 break;
245 case 'Y': // EpsWannier
246 cout << Verbose(0) << "Old: " << config::EpsWannier << "\t new: ";
247 cin >> config::EpsWannier;
248 break;
249
250 case 'Z': // MaxMinStep
251 cout << Verbose(0) << "Old: " << config::MaxMinStep << "\t new: ";
252 cin >> config::MaxMinStep;
253 break;
254 case 'a': // RelEpsTotalEnergy
255 cout << Verbose(0) << "Old: " << config::RelEpsTotalEnergy << "\t new: ";
256 cin >> config::RelEpsTotalEnergy;
257 break;
258 case 'b': // RelEpsKineticEnergy
259 cout << Verbose(0) << "Old: " << config::RelEpsKineticEnergy << "\t new: ";
260 cin >> config::RelEpsKineticEnergy;
261 break;
262 case 'c': // MaxMinStopStep
263 cout << Verbose(0) << "Old: " << config::MaxMinStopStep << "\t new: ";
264 cin >> config::MaxMinStopStep;
265 break;
266 case 'e': // MaxInitMinStep
267 cout << Verbose(0) << "Old: " << config::MaxInitMinStep << "\t new: ";
268 cin >> config::MaxInitMinStep;
269 break;
270 case 'f': // InitRelEpsTotalEnergy
271 cout << Verbose(0) << "Old: " << config::InitRelEpsTotalEnergy << "\t new: ";
272 cin >> config::InitRelEpsTotalEnergy;
273 break;
274 case 'g': // InitRelEpsKineticEnergy
275 cout << Verbose(0) << "Old: " << config::InitRelEpsKineticEnergy << "\t new: ";
276 cin >> config::InitRelEpsKineticEnergy;
277 break;
278 case 'h': // InitMaxMinStopStep
279 cout << Verbose(0) << "Old: " << config::InitMaxMinStopStep << "\t new: ";
280 cin >> config::InitMaxMinStopStep;
281 break;
282
283 case 'j': // BoxLength
284 cout << Verbose(0) << "enter lower triadiagonalo form of basis matrix" << endl << endl;
285 for (int i=6;i--;) {
286 cout << Verbose(0) << "Cell size" << i << ": ";
287 cin >> mol->cell_size[i];
288 }
289 break;
290
291 case 'k': // ECut
292 cout << Verbose(0) << "Old: " << config::ECut << "\t new: ";
293 cin >> config::ECut;
294 break;
295 case 'l': // MaxLevel
296 cout << Verbose(0) << "Old: " << config::MaxLevel << "\t new: ";
297 cin >> config::MaxLevel;
298 break;
299 case 'm': // RiemannTensor
300 cout << Verbose(0) << "Old: " << config::RiemannTensor << "\t new: ";
301 cin >> config::RiemannTensor;
302 break;
303 case 'n': // LevRFactor
304 cout << Verbose(0) << "Old: " << config::LevRFactor << "\t new: ";
305 cin >> config::LevRFactor;
306 break;
307 case 'o': // RiemannLevel
308 cout << Verbose(0) << "Old: " << config::RiemannLevel << "\t new: ";
309 cin >> config::RiemannLevel;
310 break;
311 case 'p': // Lev0Factor
312 cout << Verbose(0) << "Old: " << config::Lev0Factor << "\t new: ";
313 cin >> config::Lev0Factor;
314 break;
315 case 'r': // RTActualUse
316 cout << Verbose(0) << "Old: " << config::RTActualUse << "\t new: ";
317 cin >> config::RTActualUse;
318 break;
319 case 's': // PsiType
320 cout << Verbose(0) << "Old: " << config::PsiType << "\t new: ";
321 cin >> config::PsiType;
322 break;
323 case 't': // MaxPsiDouble
324 cout << Verbose(0) << "Old: " << config::MaxPsiDouble << "\t new: ";
325 cin >> config::MaxPsiDouble;
326 break;
327 case 'u': // PsiMaxNoUp
328 cout << Verbose(0) << "Old: " << config::PsiMaxNoUp << "\t new: ";
329 cin >> config::PsiMaxNoUp;
330 break;
331 case 'v': // PsiMaxNoDown
332 cout << Verbose(0) << "Old: " << config::PsiMaxNoDown << "\t new: ";
333 cin >> config::PsiMaxNoDown;
334 break;
335 case 'w': // AddPsis
336 cout << Verbose(0) << "Old: " << config::AddPsis << "\t new: ";
337 cin >> config::AddPsis;
338 break;
339
340 case 'x': // RCut
341 cout << Verbose(0) << "Old: " << config::RCut << "\t new: ";
342 cin >> config::RCut;
343 break;
344 case 'y': // StructOpt
345 cout << Verbose(0) << "Old: " << config::StructOpt << "\t new: ";
346 cin >> config::StructOpt;
347 break;
348 case 'z': // IsAngstroem
349 cout << Verbose(0) << "Old: " << config::IsAngstroem << "\t new: ";
350 cin >> config::IsAngstroem;
351 break;
352 case 'i': // RelativeCoord
353 cout << Verbose(0) << "Old: " << config::RelativeCoord << "\t new: ";
354 cin >> config::RelativeCoord;
355 break;
356 };
357 } while (choice != 'q');
358};
359
360/** Tests whether a given configuration file adhears to old or new syntax.
361 * \param *filename filename of config file to be tested
362 * \param *periode pointer to a periodentafel class with all elements
363 * \param *mol pointer to molecule containing all atoms of the molecule
364 * \return 0 - old syntax, 1 - new syntax, -1 - unknown syntax
365 */
366int config::TestSyntax(char *filename, periodentafel *periode, molecule *mol)
367{
368 int test;
369 ifstream file(filename);
370
371 // search file for keyword: ProcPEGamma (new syntax)
372 if (ParseForParameter(1,&file,"ProcPEGamma", 0, 1, 1, int_type, &test, 1, optional)) {
373 file.close();
374 return 1;
375 }
376 // search file for keyword: ProcsGammaPsi (old syntax)
377 if (ParseForParameter(1,&file,"ProcsGammaPsi", 0, 1, 1, int_type, &test, 1, optional)) {
378 file.close();
379 return 0;
380 }
381 file.close();
382 return -1;
383}
384
385/** Returns private config::IsAngstroem.
386 * \return IsAngstroem
387 */
388bool config::GetIsAngstroem() const
389{
390 return (IsAngstroem == 1);
391};
392
393/** Returns private config::*defaultpath.
394 * \return *defaultpath
395 */
396char * config::GetDefaultPath() const
397{
398 return defaultpath;
399};
400
401
402/** Returns private config::*defaultpath.
403 * \return *defaultpath
404 */
405void config::SetDefaultPath(const char *path)
406{
407 strcpy(defaultpath, path);
408};
409
410/** Retrieves the path in the given config file name.
411 * \param filename config file string
412 */
413void config::RetrieveConfigPathAndName(string filename)
414{
415 char *ptr = NULL;
416 char *buffer = new char[MAXSTRINGSIZE];
417 strncpy(buffer, filename.c_str(), MAXSTRINGSIZE);
418 int last = -1;
419 for(last=MAXSTRINGSIZE;last--;) {
420 if (buffer[last] == '/')
421 break;
422 }
423 if (last == -1) { // no path in front, set to local directory.
424 strcpy(configpath, "./");
425 ptr = buffer;
426 } else {
427 strncpy(configpath, buffer, last+1);
428 ptr = &buffer[last+1];
429 if (last < 254)
430 configpath[last+1]='\0';
431 }
432 strcpy(configname, ptr);
433 cout << "Found configpath: " << configpath << ", dir slash was found at " << last << ", config name is " << configname << "." << endl;
434 delete[](buffer);
435};
436
437
438/** Initializes config file structure by loading elements from a give file.
439 * \param *file input file stream being the opened config file
440 * \param *periode pointer to a periodentafel class with all elements
441 * \param *mol pointer to molecule containing all atoms of the molecule
442 */
443void config::Load(char *filename, periodentafel *periode, molecule *mol)
444{
445 ifstream *file = new ifstream(filename);
446 if (file == NULL) {
447 cerr << "ERROR: config file " << filename << " missing!" << endl;
448 return;
449 }
450 RetrieveConfigPathAndName(filename);
451 // ParseParameters
452
453 /* Oeffne Hauptparameterdatei */
454 int di;
455 double BoxLength[9];
456 string zeile;
457 string dummy;
458 element *elementhash[128];
459 char name[128];
460 char keyword[128];
461 int Z, No;
462 int verbose = 0;
463
464 /* Namen einlesen */
465
466 ParseForParameter(verbose,file, "mainname", 0, 1, 1, string_type, (config::mainname), 1, critical);
467 ParseForParameter(verbose,file, "defaultpath", 0, 1, 1, string_type, (config::defaultpath), 1, critical);
468 ParseForParameter(verbose,file, "pseudopotpath", 0, 1, 1, string_type, (config::pseudopotpath), 1, critical);
469 ParseForParameter(verbose,file,"ProcPEGamma", 0, 1, 1, int_type, &(config::ProcPEGamma), 1, critical);
470 ParseForParameter(verbose,file,"ProcPEPsi", 0, 1, 1, int_type, &(config::ProcPEPsi), 1, critical);
471
472 if (!ParseForParameter(verbose,file,"Seed", 0, 1, 1, int_type, &(config::Seed), 1, optional))
473 config::Seed = 1;
474
475 if(!ParseForParameter(verbose,file,"DoOutOrbitals", 0, 1, 1, int_type, &(config::DoOutOrbitals), 1, optional)) {
476 config::DoOutOrbitals = 0;
477 } else {
478 if (config::DoOutOrbitals < 0) config::DoOutOrbitals = 0;
479 if (config::DoOutOrbitals > 1) config::DoOutOrbitals = 1;
480 }
481 ParseForParameter(verbose,file,"DoOutVis", 0, 1, 1, int_type, &(config::DoOutVis), 1, critical);
482 if (config::DoOutVis < 0) config::DoOutVis = 0;
483 if (config::DoOutVis > 1) config::DoOutVis = 1;
484 if (!ParseForParameter(verbose,file,"VectorPlane", 0, 1, 1, int_type, &(config::VectorPlane), 1, optional))
485 config::VectorPlane = -1;
486 if (!ParseForParameter(verbose,file,"VectorCut", 0, 1, 1, double_type, &(config::VectorCut), 1, optional))
487 config::VectorCut = 0.;
488 ParseForParameter(verbose,file,"DoOutMes", 0, 1, 1, int_type, &(config::DoOutMes), 1, critical);
489 if (config::DoOutMes < 0) config::DoOutMes = 0;
490 if (config::DoOutMes > 1) config::DoOutMes = 1;
491 if (!ParseForParameter(verbose,file,"DoOutCurr", 0, 1, 1, int_type, &(config::DoOutCurrent), 1, optional))
492 config::DoOutCurrent = 0;
493 if (config::DoOutCurrent < 0) config::DoOutCurrent = 0;
494 if (config::DoOutCurrent > 1) config::DoOutCurrent = 1;
495 ParseForParameter(verbose,file,"AddGramSch", 0, 1, 1, int_type, &(config::UseAddGramSch), 1, critical);
496 if (config::UseAddGramSch < 0) config::UseAddGramSch = 0;
497 if (config::UseAddGramSch > 2) config::UseAddGramSch = 2;
498 if(!ParseForParameter(verbose,file,"CommonWannier", 0, 1, 1, int_type, &(config::CommonWannier), 1, optional)) {
499 config::CommonWannier = 0;
500 } else {
501 if (config::CommonWannier < 0) config::CommonWannier = 0;
502 if (config::CommonWannier > 4) config::CommonWannier = 4;
503 }
504 if(!ParseForParameter(verbose,file,"SawtoothStart", 0, 1, 1, double_type, &(config::SawtoothStart), 1, optional)) {
505 config::SawtoothStart = 0.01;
506 } else {
507 if (config::SawtoothStart < 0.) config::SawtoothStart = 0.;
508 if (config::SawtoothStart > 1.) config::SawtoothStart = 1.;
509 }
510
511 ParseForParameter(verbose,file,"MaxOuterStep", 0, 1, 1, int_type, &(config::MaxOuterStep), 1, critical);
512 ParseForParameter(verbose,file,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional);
513 ParseForParameter(verbose,file,"OutVisStep", 0, 1, 1, int_type, &(config::OutVisStep), 1, optional);
514 ParseForParameter(verbose,file,"OutSrcStep", 0, 1, 1, int_type, &(config::OutSrcStep), 1, optional);
515 ParseForParameter(verbose,file,"TargetTemp", 0, 1, 1, double_type, &(config::TargetTemp), 1, optional);
516 //ParseForParameter(verbose,file,"Thermostat", 0, 1, 1, int_type, &(config::ScaleTempStep), 1, optional);
517 if (!ParseForParameter(verbose,file,"EpsWannier", 0, 1, 1, double_type, &(config::EpsWannier), 1, optional))
518 config::EpsWannier = 1e-8;
519
520 // stop conditions
521 //if (config::MaxOuterStep <= 0) config::MaxOuterStep = 1;
522 ParseForParameter(verbose,file,"MaxPsiStep", 0, 1, 1, int_type, &(config::MaxPsiStep), 1, critical);
523 if (config::MaxPsiStep <= 0) config::MaxPsiStep = 3;
524
525 ParseForParameter(verbose,file,"MaxMinStep", 0, 1, 1, int_type, &(config::MaxMinStep), 1, critical);
526 ParseForParameter(verbose,file,"RelEpsTotalE", 0, 1, 1, double_type, &(config::RelEpsTotalEnergy), 1, critical);
527 ParseForParameter(verbose,file,"RelEpsKineticE", 0, 1, 1, double_type, &(config::RelEpsKineticEnergy), 1, critical);
528 ParseForParameter(verbose,file,"MaxMinStopStep", 0, 1, 1, int_type, &(config::MaxMinStopStep), 1, critical);
529 ParseForParameter(verbose,file,"MaxMinGapStopStep", 0, 1, 1, int_type, &(config::MaxMinGapStopStep), 1, critical);
530 if (config::MaxMinStep <= 0) config::MaxMinStep = config::MaxPsiStep;
531 if (config::MaxMinStopStep < 1) config::MaxMinStopStep = 1;
532 if (config::MaxMinGapStopStep < 1) config::MaxMinGapStopStep = 1;
533
534 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 1, 1, int_type, &(config::MaxInitMinStep), 1, critical);
535 ParseForParameter(verbose,file,"InitRelEpsTotalE", 0, 1, 1, double_type, &(config::InitRelEpsTotalEnergy), 1, critical);
536 ParseForParameter(verbose,file,"InitRelEpsKineticE", 0, 1, 1, double_type, &(config::InitRelEpsKineticEnergy), 1, critical);
537 ParseForParameter(verbose,file,"InitMaxMinStopStep", 0, 1, 1, int_type, &(config::InitMaxMinStopStep), 1, critical);
538 ParseForParameter(verbose,file,"InitMaxMinGapStopStep", 0, 1, 1, int_type, &(config::InitMaxMinGapStopStep), 1, critical);
539 if (config::MaxInitMinStep <= 0) config::MaxInitMinStep = config::MaxPsiStep;
540 if (config::InitMaxMinStopStep < 1) config::InitMaxMinStopStep = 1;
541 if (config::InitMaxMinGapStopStep < 1) config::InitMaxMinGapStopStep = 1;
542
543 // Unit cell and magnetic field
544 ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
545 mol->cell_size[0] = BoxLength[0];
546 mol->cell_size[1] = BoxLength[3];
547 mol->cell_size[2] = BoxLength[4];
548 mol->cell_size[3] = BoxLength[6];
549 mol->cell_size[4] = BoxLength[7];
550 mol->cell_size[5] = BoxLength[8];
551 if (1) fprintf(stderr,"\n");
552
553 ParseForParameter(verbose,file,"DoPerturbation", 0, 1, 1, int_type, &(config::DoPerturbation), 1, optional);
554 ParseForParameter(verbose,file,"DoOutNICS", 0, 1, 1, int_type, &(config::DoOutNICS), 1, optional);
555 if (!ParseForParameter(verbose,file,"DoFullCurrent", 0, 1, 1, int_type, &(config::DoFullCurrent), 1, optional))
556 config::DoFullCurrent = 0;
557 if (config::DoFullCurrent < 0) config::DoFullCurrent = 0;
558 if (config::DoFullCurrent > 2) config::DoFullCurrent = 2;
559 if (config::DoOutNICS < 0) config::DoOutNICS = 0;
560 if (config::DoOutNICS > 2) config::DoOutNICS = 2;
561 if (config::DoPerturbation == 0) {
562 config::DoFullCurrent = 0;
563 config::DoOutNICS = 0;
564 }
565
566 ParseForParameter(verbose,file,"ECut", 0, 1, 1, double_type, &(config::ECut), 1, critical);
567 ParseForParameter(verbose,file,"MaxLevel", 0, 1, 1, int_type, &(config::MaxLevel), 1, critical);
568 ParseForParameter(verbose,file,"Level0Factor", 0, 1, 1, int_type, &(config::Lev0Factor), 1, critical);
569 if (config::Lev0Factor < 2) {
570 config::Lev0Factor = 2;
571 }
572 ParseForParameter(verbose,file,"RiemannTensor", 0, 1, 1, int_type, &di, 1, critical);
573 if (di >= 0 && di < 2) {
574 config::RiemannTensor = di;
575 } else {
576 fprintf(stderr, "0 <= RiemanTensor < 2: 0 UseNotRT, 1 UseRT");
577 exit(1);
578 }
579 switch (config::RiemannTensor) {
580 case 0: //UseNoRT
581 if (config::MaxLevel < 2) {
582 config::MaxLevel = 2;
583 }
584 config::LevRFactor = 2;
585 config::RTActualUse = 0;
586 break;
587 case 1: // UseRT
588 if (config::MaxLevel < 3) {
589 config::MaxLevel = 3;
590 }
591 ParseForParameter(verbose,file,"RiemannLevel", 0, 1, 1, int_type, &(config::RiemannLevel), 1, critical);
592 if (config::RiemannLevel < 2) {
593 config::RiemannLevel = 2;
594 }
595 if (config::RiemannLevel > config::MaxLevel-1) {
596 config::RiemannLevel = config::MaxLevel-1;
597 }
598 ParseForParameter(verbose,file,"LevRFactor", 0, 1, 1, int_type, &(config::LevRFactor), 1, critical);
599 if (config::LevRFactor < 2) {
600 config::LevRFactor = 2;
601 }
602 config::Lev0Factor = 2;
603 config::RTActualUse = 2;
604 break;
605 }
606 ParseForParameter(verbose,file,"PsiType", 0, 1, 1, int_type, &di, 1, critical);
607 if (di >= 0 && di < 2) {
608 config::PsiType = di;
609 } else {
610 fprintf(stderr, "0 <= PsiType < 2: 0 UseSpinDouble, 1 UseSpinUpDown");
611 exit(1);
612 }
613 switch (config::PsiType) {
614 case 0: // SpinDouble
615 ParseForParameter(verbose,file,"MaxPsiDouble", 0, 1, 1, int_type, &(config::MaxPsiDouble), 1, critical);
616 ParseForParameter(verbose,file,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
617 break;
618 case 1: // SpinUpDown
619 if (config::ProcPEGamma % 2) config::ProcPEGamma*=2;
620 ParseForParameter(verbose,file,"PsiMaxNoUp", 0, 1, 1, int_type, &(config::PsiMaxNoUp), 1, critical);
621 ParseForParameter(verbose,file,"PsiMaxNoDown", 0, 1, 1, int_type, &(config::PsiMaxNoDown), 1, critical);
622 ParseForParameter(verbose,file,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
623 break;
624 }
625
626 // IonsInitRead
627
628 ParseForParameter(verbose,file,"RCut", 0, 1, 1, double_type, &(config::RCut), 1, critical);
629 ParseForParameter(verbose,file,"IsAngstroem", 0, 1, 1, int_type, &(config::IsAngstroem), 1, critical);
630 ParseForParameter(verbose,file,"MaxTypes", 0, 1, 1, int_type, &(config::MaxTypes), 1, critical);
631 if (!ParseForParameter(verbose,file,"RelativeCoord", 0, 1, 1, int_type, &(config::RelativeCoord) , 1, optional))
632 config::RelativeCoord = 0;
633 if (!ParseForParameter(verbose,file,"StructOpt", 0, 1, 1, int_type, &(config::StructOpt), 1, optional))
634 config::StructOpt = 0;
635 for (int i=0; i < config::MaxTypes; i++) {
636 sprintf(name,"Ion_Type%i",i+1);
637 ParseForParameter(verbose,file, (const char*)name, 0, 1, 1, int_type, &No, 1, critical);
638 ParseForParameter(verbose,file, name, 0, 2, 1, int_type, &Z, 1, critical);
639 elementhash[i] = periode->FindElement(Z);
640 for(int j=0;j<No;j++) {
641 int repetition = 1; // which repeated keyword shall be read
642 sprintf(keyword,"%s_%i",name, j+1);
643 atom *neues = new atom();
644 // then parse for each atom the coordinates as often as present
645 if (!FastParsing) {
646 while (ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition, (repetition == 1) ? critical : optional) &&
647 ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition, (repetition == 1) ? critical : optional) &&
648 ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], repetition, (repetition == 1) ? critical : optional))
649 repetition++;
650 repetition--;
651 //cout << "Found " << repetition << " times of the keyword " << keyword << "." << endl;
652 }
653 ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition,critical);
654 ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition,critical);
655 ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], repetition,critical);
656 ParseForParameter(verbose,file, keyword, 0, 4, 1, int_type, &neues->FixedIon, repetition,critical);
657 if(!ParseForParameter(verbose,file, keyword, 0, 5, 1, double_type, &neues->v.x[0], repetition,optional))
658 neues->v.x[0] = 0.;
659 if(!ParseForParameter(verbose,file, keyword, 0, 6, 1, double_type, &neues->v.x[1], repetition,optional))
660 neues->v.x[1] = 0.;
661 if(!ParseForParameter(verbose,file, keyword, (int)FastParsing, 7, 1, double_type, &neues->v.x[2], repetition,optional))
662 neues->v.x[2] = 0.;
663 neues->type = elementhash[i]; // find element type
664 mol->AddAtom(neues);
665 }
666 }
667 file->close();
668 delete(file);
669};
670
671/** Initializes config file structure by loading elements from a give file with old pcp syntax.
672 * \param *file input file stream being the opened config file with old pcp syntax
673 * \param *periode pointer to a periodentafel class with all elements
674 * \param *mol pointer to molecule containing all atoms of the molecule
675 */
676void config::LoadOld(char *filename, periodentafel *periode, molecule *mol)
677{
678 ifstream *file = new ifstream(filename);
679 if (file == NULL) {
680 cerr << "ERROR: config file " << filename << " missing!" << endl;
681 return;
682 }
683 RetrieveConfigPathAndName(filename);
684 // ParseParameters
685
686 /* Oeffne Hauptparameterdatei */
687 int l, i, di;
688 double a,b;
689 double BoxLength[9];
690 string zeile;
691 string dummy;
692 element *elementhash[128];
693 int Z, No, AtomNo, found;
694 int verbose = 0;
695
696 /* Namen einlesen */
697
698 ParseForParameter(verbose,file, "mainname", 0, 1, 1, string_type, (config::mainname), 1, critical);
699 ParseForParameter(verbose,file, "defaultpath", 0, 1, 1, string_type, (config::defaultpath), 1, critical);
700 ParseForParameter(verbose,file, "pseudopotpath", 0, 1, 1, string_type, (config::pseudopotpath), 1, critical);
701 ParseForParameter(verbose,file, "ProcsGammaPsi", 0, 1, 1, int_type, &(config::ProcPEGamma), 1, critical);
702 ParseForParameter(verbose,file, "ProcsGammaPsi", 0, 2, 1, int_type, &(config::ProcPEPsi), 1, critical);
703 config::Seed = 1;
704 config::DoOutOrbitals = 0;
705 ParseForParameter(verbose,file,"DoOutVis", 0, 1, 1, int_type, &(config::DoOutVis), 1, critical);
706 if (config::DoOutVis < 0) config::DoOutVis = 0;
707 if (config::DoOutVis > 1) config::DoOutVis = 1;
708 config::VectorPlane = -1;
709 config::VectorCut = 0.;
710 ParseForParameter(verbose,file,"DoOutMes", 0, 1, 1, int_type, &(config::DoOutMes), 1, critical);
711 if (config::DoOutMes < 0) config::DoOutMes = 0;
712 if (config::DoOutMes > 1) config::DoOutMes = 1;
713 config::DoOutCurrent = 0;
714 ParseForParameter(verbose,file,"AddGramSch", 0, 1, 1, int_type, &(config::UseAddGramSch), 1, critical);
715 if (config::UseAddGramSch < 0) config::UseAddGramSch = 0;
716 if (config::UseAddGramSch > 2) config::UseAddGramSch = 2;
717 config::CommonWannier = 0;
718 config::SawtoothStart = 0.01;
719
720 ParseForParameter(verbose,file,"MaxOuterStep", 0, 1, 1, double_type, &(config::MaxOuterStep), 1, critical);
721 ParseForParameter(verbose,file,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional);
722 ParseForParameter(verbose,file,"VisOuterStep", 0, 1, 1, int_type, &(config::OutVisStep), 1, optional);
723 ParseForParameter(verbose,file,"VisSrcOuterStep", 0, 1, 1, int_type, &(config::OutSrcStep), 1, optional);
724 ParseForParameter(verbose,file,"TargetTemp", 0, 1, 1, double_type, &(config::TargetTemp), 1, optional);
725 ParseForParameter(verbose,file,"ScaleTempStep", 0, 1, 1, int_type, &(config::ScaleTempStep), 1, optional);
726 config::EpsWannier = 1e-8;
727
728 // stop conditions
729 //if (config::MaxOuterStep <= 0) config::MaxOuterStep = 1;
730 ParseForParameter(verbose,file,"MaxPsiStep", 0, 1, 1, int_type, &(config::MaxPsiStep), 1, critical);
731 if (config::MaxPsiStep <= 0) config::MaxPsiStep = 3;
732
733 ParseForParameter(verbose,file,"MaxMinStep", 0, 1, 1, int_type, &(config::MaxMinStep), 1, critical);
734 ParseForParameter(verbose,file,"MaxMinStep", 0, 2, 1, double_type, &(config::RelEpsTotalEnergy), 1, critical);
735 ParseForParameter(verbose,file,"MaxMinStep", 0, 3, 1, double_type, &(config::RelEpsKineticEnergy), 1, critical);
736 ParseForParameter(verbose,file,"MaxMinStep", 0, 4, 1, int_type, &(config::MaxMinStopStep), 1, critical);
737 if (config::MaxMinStep <= 0) config::MaxMinStep = config::MaxPsiStep;
738 if (config::MaxMinStopStep < 1) config::MaxMinStopStep = 1;
739 config::MaxMinGapStopStep = 1;
740
741 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 1, 1, int_type, &(config::MaxInitMinStep), 1, critical);
742 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 2, 1, double_type, &(config::InitRelEpsTotalEnergy), 1, critical);
743 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 3, 1, double_type, &(config::InitRelEpsKineticEnergy), 1, critical);
744 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 4, 1, int_type, &(config::InitMaxMinStopStep), 1, critical);
745 if (config::MaxInitMinStep <= 0) config::MaxInitMinStep = config::MaxPsiStep;
746 if (config::InitMaxMinStopStep < 1) config::InitMaxMinStopStep = 1;
747 config::InitMaxMinGapStopStep = 1;
748
749 ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
750 mol->cell_size[0] = BoxLength[0];
751 mol->cell_size[1] = BoxLength[3];
752 mol->cell_size[2] = BoxLength[4];
753 mol->cell_size[3] = BoxLength[6];
754 mol->cell_size[4] = BoxLength[7];
755 mol->cell_size[5] = BoxLength[8];
756 if (1) fprintf(stderr,"\n");
757 config::DoPerturbation = 0;
758 config::DoFullCurrent = 0;
759
760 ParseForParameter(verbose,file,"ECut", 0, 1, 1, double_type, &(config::ECut), 1, critical);
761 ParseForParameter(verbose,file,"MaxLevel", 0, 1, 1, int_type, &(config::MaxLevel), 1, critical);
762 ParseForParameter(verbose,file,"Level0Factor", 0, 1, 1, int_type, &(config::Lev0Factor), 1, critical);
763 if (config::Lev0Factor < 2) {
764 config::Lev0Factor = 2;
765 }
766 ParseForParameter(verbose,file,"RiemannTensor", 0, 1, 1, int_type, &di, 1, critical);
767 if (di >= 0 && di < 2) {
768 config::RiemannTensor = di;
769 } else {
770 fprintf(stderr, "0 <= RiemanTensor < 2: 0 UseNotRT, 1 UseRT");
771 exit(1);
772 }
773 switch (config::RiemannTensor) {
774 case 0: //UseNoRT
775 if (config::MaxLevel < 2) {
776 config::MaxLevel = 2;
777 }
778 config::LevRFactor = 2;
779 config::RTActualUse = 0;
780 break;
781 case 1: // UseRT
782 if (config::MaxLevel < 3) {
783 config::MaxLevel = 3;
784 }
785 ParseForParameter(verbose,file,"RiemannLevel", 0, 1, 1, int_type, &(config::RiemannLevel), 1, critical);
786 if (config::RiemannLevel < 2) {
787 config::RiemannLevel = 2;
788 }
789 if (config::RiemannLevel > config::MaxLevel-1) {
790 config::RiemannLevel = config::MaxLevel-1;
791 }
792 ParseForParameter(verbose,file,"LevRFactor", 0, 1, 1, int_type, &(config::LevRFactor), 1, critical);
793 if (config::LevRFactor < 2) {
794 config::LevRFactor = 2;
795 }
796 config::Lev0Factor = 2;
797 config::RTActualUse = 2;
798 break;
799 }
800 ParseForParameter(verbose,file,"PsiType", 0, 1, 1, int_type, &di, 1, critical);
801 if (di >= 0 && di < 2) {
802 config::PsiType = di;
803 } else {
804 fprintf(stderr, "0 <= PsiType < 2: 0 UseSpinDouble, 1 UseSpinUpDown");
805 exit(1);
806 }
807 switch (config::PsiType) {
808 case 0: // SpinDouble
809 ParseForParameter(verbose,file,"MaxPsiDouble", 0, 1, 1, int_type, &(config::MaxPsiDouble), 1, critical);
810 config::AddPsis = 0;
811 break;
812 case 1: // SpinUpDown
813 if (config::ProcPEGamma % 2) config::ProcPEGamma*=2;
814 ParseForParameter(verbose,file,"MaxPsiUp", 0, 1, 1, int_type, &(config::PsiMaxNoUp), 1, critical);
815 ParseForParameter(verbose,file,"MaxPsiDown", 0, 1, 1, int_type, &(config::PsiMaxNoDown), 1, critical);
816 config::AddPsis = 0;
817 break;
818 }
819
820 // IonsInitRead
821
822 ParseForParameter(verbose,file,"RCut", 0, 1, 1, double_type, &(config::RCut), 1, critical);
823 ParseForParameter(verbose,file,"IsAngstroem", 0, 1, 1, int_type, &(config::IsAngstroem), 1, critical);
824 config::RelativeCoord = 0;
825 config::StructOpt = 0;
826
827 // Routine from builder.cpp
828
829
830 for (i=MAX_ELEMENTS;i--;)
831 elementhash[i] = NULL;
832 cout << Verbose(0) << "Parsing Ions ..." << endl;
833 No=0;
834 found = 0;
835 while (getline(*file,zeile,'\n')) {
836 if (zeile.find("Ions_Data") == 0) {
837 cout << Verbose(1) << "found Ions_Data...begin parsing" << endl;
838 found ++;
839 }
840 if (found > 0) {
841 if (zeile.find("Ions_Data") == 0)
842 getline(*file,zeile,'\n'); // read next line and parse this one
843 istringstream input(zeile);
844 input >> AtomNo; // number of atoms
845 input >> Z; // atomic number
846 input >> a;
847 input >> l;
848 input >> l;
849 input >> b; // element mass
850 elementhash[No] = periode->FindElement(Z);
851 cout << Verbose(1) << "AtomNo: " << AtomNo << "\tZ: " << Z << "\ta:" << a << "\tl:" << l << "\b:" << b << "\tElement:" << elementhash[No] << "\t:" << endl;
852 for(i=0;i<AtomNo;i++) {
853 if (!getline(*file,zeile,'\n')) {// parse on and on
854 cout << Verbose(2) << "Error: Too few items in ionic list of element" << elementhash[No] << "." << endl << "Exiting." << endl;
855 // return 1;
856 } else {
857 //cout << Verbose(2) << "Reading line: " << zeile << endl;
858 }
859 istringstream input2(zeile);
860 atom *neues = new atom();
861 input2 >> neues->x.x[0]; // x
862 input2 >> neues->x.x[1]; // y
863 input2 >> neues->x.x[2]; // z
864 input2 >> l;
865 neues->type = elementhash[No]; // find element type
866 mol->AddAtom(neues);
867 }
868 No++;
869 }
870 }
871 file->close();
872 delete(file);
873};
874
875/** Stores all elements of config structure from which they can be re-read.
876 * \param output open output *file stream to write to
877 * \param *periode pointer to a periodentafel class with all elements
878 * \param *mol pointer to molecule containing all atoms of the molecule
879 */
880bool config::Save(ofstream *output, periodentafel *periode, molecule *mol) const
881{
882 bool result = true;
883 // bring MaxTypes up to date
884 mol->CountElements();
885 if (output != NULL) {
886 *output << "# ParallelCarParinello - main configuration file - created with molecuilder" << endl;
887 *output << endl;
888 *output << "mainname\t" << config::mainname << "\t# programm name (for runtime files)" << endl;
889 *output << "defaultpath\t" << config::defaultpath << "\t# where to put files during runtime" << endl;
890 *output << "pseudopotpath\t" << config::pseudopotpath << "\t# where to find pseudopotentials" << endl;
891 *output << endl;
892 *output << "ProcPEGamma\t" << config::ProcPEGamma << "\t# for parallel computing: share constants" << endl;
893 *output << "ProcPEPsi\t" << config::ProcPEPsi << "\t# for parallel computing: share wave functions" << endl;
894 *output << "DoOutVis\t" << config::DoOutVis << "\t# Output data for OpenDX" << endl;
895 *output << "DoOutMes\t" << config::DoOutMes << "\t# Output data for measurements" << endl;
896 *output << "DoOutOrbitals\t" << config::DoOutOrbitals << "\t# Output all Orbitals" << endl;
897 *output << "DoOutCurr\t" << config::DoOutCurrent << "\t# Ouput current density for OpenDx" << endl;
898 *output << "DoOutNICS\t" << config::DoOutNICS << "\t# Output Nucleus independent current shieldings" << endl;
899 *output << "DoPerturbation\t" << config::DoPerturbation << "\t# Do perturbation calculate and determine susceptibility and shielding" << endl;
900 *output << "DoFullCurrent\t" << config::DoFullCurrent << "\t# Do full perturbation" << endl;
901 *output << "CommonWannier\t" << config::CommonWannier << "\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center" << endl;
902 *output << "SawtoothStart\t" << config::SawtoothStart << "\t# Absolute value for smooth transition at cell border " << endl;
903 *output << "VectorPlane\t" << config::VectorPlane << "\t# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot" << endl;
904 *output << "VectorCut\t" << config::VectorCut << "\t# Cut plane axis value" << endl;
905 *output << "AddGramSch\t" << config::UseAddGramSch << "\t# Additional GramSchmidtOrtogonalization to be safe" << endl;
906 *output << "Seed\t\t" << config::Seed << "\t# initial value for random seed for Psi coefficients" << endl;
907 *output << endl;
908 *output << "MaxOuterStep\t" << config::MaxOuterStep << "\t# number of MolecularDynamics/Structure optimization steps" << endl;
909 *output << "Deltat\t" << config::Deltat << "\t# time per MD step" << endl;
910 *output << "OutVisStep\t" << config::OutVisStep << "\t# Output visual data every ...th step" << endl;
911 *output << "OutSrcStep\t" << config::OutSrcStep << "\t# Output \"restart\" data every ..th step" << endl;
912 *output << "TargetTemp\t" << config::TargetTemp << "\t# Target temperature" << endl;
913 *output << "MaxPsiStep\t" << config::MaxPsiStep << "\t# number of Minimisation steps per state (0 - default)" << endl;
914 *output << "EpsWannier\t" << config::EpsWannier << "\t# tolerance value for spread minimisation of orbitals" << endl;
915 *output << endl;
916 *output << "# Values specifying when to stop" << endl;
917 *output << "MaxMinStep\t" << config::MaxMinStep << "\t# Maximum number of steps" << endl;
918 *output << "RelEpsTotalE\t" << config::RelEpsTotalEnergy << "\t# relative change in total energy" << endl;
919 *output << "RelEpsKineticE\t" << config::RelEpsKineticEnergy << "\t# relative change in kinetic energy" << endl;
920 *output << "MaxMinStopStep\t" << config::MaxMinStopStep << "\t# check every ..th steps" << endl;
921 *output << "MaxMinGapStopStep\t" << config::MaxMinGapStopStep << "\t# check every ..th steps" << endl;
922 *output << endl;
923 *output << "# Values specifying when to stop for INIT, otherwise same as above" << endl;
924 *output << "MaxInitMinStep\t" << config::MaxInitMinStep << "\t# Maximum number of steps" << endl;
925 *output << "InitRelEpsTotalE\t" << config::InitRelEpsTotalEnergy << "\t# relative change in total energy" << endl;
926 *output << "InitRelEpsKineticE\t" << config::InitRelEpsKineticEnergy << "\t# relative change in kinetic energy" << endl;
927 *output << "InitMaxMinStopStep\t" << config::InitMaxMinStopStep << "\t# check every ..th steps" << endl;
928 *output << "InitMaxMinGapStopStep\t" << config::InitMaxMinGapStopStep << "\t# check every ..th steps" << endl;
929 *output << endl;
930 *output << "BoxLength\t\t\t# (Length of a unit cell)" << endl;
931 *output << mol->cell_size[0] << "\t" << endl;
932 *output << mol->cell_size[1] << "\t" << mol->cell_size[2] << "\t" << endl;
933 *output << mol->cell_size[3] << "\t" << mol->cell_size[4] << "\t" << mol->cell_size[5] << "\t" << endl;
934 // FIXME
935 *output << endl;
936 *output << "ECut\t\t" << config::ECut << "\t# energy cutoff for discretization in Hartrees" << endl;
937 *output << "MaxLevel\t" << config::MaxLevel << "\t# number of different levels in the code, >=2" << endl;
938 *output << "Level0Factor\t" << config::Lev0Factor << "\t# factor by which node number increases from S to 0 level" << endl;
939 *output << "RiemannTensor\t" << config::RiemannTensor << "\t# (Use metric)" << endl;
940 switch (config::RiemannTensor) {
941 case 0: //UseNoRT
942 break;
943 case 1: // UseRT
944 *output << "RiemannLevel\t" << config::RiemannLevel << "\t# Number of Riemann Levels" << endl;
945 *output << "LevRFactor\t" << config::LevRFactor << "\t# factor by which node number increases from 0 to R level from" << endl;
946 break;
947 }
948 *output << "PsiType\t\t" << config::PsiType << "\t# 0 - doubly occupied, 1 - SpinUp,SpinDown" << endl;
949 // write out both types for easier changing afterwards
950 // switch (PsiType) {
951 // case 0:
952 *output << "MaxPsiDouble\t" << config::MaxPsiDouble << "\t# here: specifying both maximum number of SpinUp- and -Down-states" << endl;
953 // break;
954 // case 1:
955 *output << "PsiMaxNoUp\t" << config::PsiMaxNoUp << "\t# here: specifying maximum number of SpinUp-states" << endl;
956 *output << "PsiMaxNoDown\t" << config::PsiMaxNoDown << "\t# here: specifying maximum number of SpinDown-states" << endl;
957 // break;
958 // }
959 *output << "AddPsis\t\t" << config::AddPsis << "\t# Additional unoccupied Psis for bandgap determination" << endl;
960 *output << endl;
961 *output << "RCut\t\t" << config::RCut << "\t# R-cut for the ewald summation" << endl;
962 *output << "StructOpt\t" << config::StructOpt << "\t# Do structure optimization beforehand" << endl;
963 *output << "IsAngstroem\t" << config::IsAngstroem << "\t# 0 - Bohr, 1 - Angstroem" << endl;
964 *output << "RelativeCoord\t" << config::RelativeCoord << "\t# whether ion coordinates are relative (1) or absolute (0)" << endl;
965 *output << "MaxTypes\t" << mol->ElementCount << "\t# maximum number of different ion types" << endl;
966 *output << endl;
967 result = result && mol->Checkout(output);
968 result = result && mol->Output(output);
969 return result;
970 } else
971 return false;
972};
973
974/** Reads parameter from a parsed file.
975 * The file is either parsed for a certain keyword or if null is given for
976 * the value in row yth and column xth. If the keyword was necessity#critical,
977 * then an error is thrown and the programme aborted.
978 * \warning value is modified (both in contents and position)!
979 * \param verbose 1 - print found value to stderr, 0 - don't
980 * \param file file to be parsed
981 * \param name Name of value in file (at least 3 chars!)
982 * \param sequential 1 - do not reset file pointer to begin of file, 0 - set to beginning
983 * (if file is sequentially parsed this can be way faster! However, beware of multiple values per line, as whole line is read -
984 * best approach: 0 0 0 1 (not resetted only on last value of line) - and of yth, which is now
985 * counted from this unresetted position!)
986 * \param xth Which among a number of parameters it is (in grid case it's row number as grid is read as a whole!)
987 * \param yth In grid case specifying column number, otherwise the yth \a name matching line
988 * \param type Type of the Parameter to be read
989 * \param value address of the value to be read (must have been allocated)
990 * \param repetition determines, if the keyword appears multiply in the config file, which repetition shall be parsed, i.e. 1 if not multiply
991 * \param critical necessity of this keyword being specified (optional, critical)
992 * \return 1 - found, 0 - not found
993 * \note Routine is taken from the pcp project and hack-a-slack adapted to C++
994 */
995int config::ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical) {
996 int i,j; // loop variables
997 int length = 0, maxlength = -1;
998 long file_position = file->tellg(); // mark current position
999 char *dummy1, *dummy, *free_dummy; // pointers in the line that is read in per step
1000 dummy1 = free_dummy = (char *) Malloc(256 * sizeof(char), "config::ParseForParameter: *free_dummy");
1001
1002 //fprintf(stderr,"Parsing for %s\n",name);
1003 if (repetition == 0)
1004 //Error(SomeError, "ParseForParameter(): argument repetition must not be 0!");
1005 return 0;
1006
1007 int line = 0; // marks line where parameter was found
1008 int found = (type >= grid) ? 0 : (-yth + 1); // marks if yth parameter name was found
1009 while((found != repetition)) {
1010 dummy1 = dummy = free_dummy;
1011 do {
1012 file->getline(dummy1, 256); // Read the whole line
1013 if (file->eof()) {
1014 if ((critical) && (found == 0)) {
1015 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1016 //Error(InitReading, name);
1017 fprintf(stderr,"Error:InitReading, critical %s not found\n", name);
1018 exit(255);
1019 } else {
1020 //if (!sequential)
1021 file->clear();
1022 file->seekg(file_position, ios::beg); // rewind to start position
1023 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1024 return 0;
1025 }
1026 }
1027 line++;
1028 } while (((dummy1[0] == '#') || (dummy1[0] == '\n')) && dummy != NULL); // skip commentary and empty lines
1029
1030 // C++ getline removes newline at end, thus re-add
1031 if ((dummy1 != NULL) && (strchr(dummy1,'\n') == NULL)) {
1032 i = strlen(dummy1);
1033 dummy1[i] = '\n';
1034 dummy1[i+1] = '\0';
1035 }
1036 //fprintf(stderr,"line ends at %i, newline at %i\n", strlen(dummy1), strchr(dummy1,'\n')-free_dummy);
1037 if (dummy1 == NULL) {
1038 if (verbose) fprintf(stderr,"Error reading line %i\n",line);
1039 } else {
1040 //fprintf(stderr,"Reading next line %i: %s\n", line, dummy1);
1041 }
1042 // Seek for possible end of keyword on line if given ...
1043 if (name != NULL) {
1044 dummy = strchr(dummy1,'\t'); // set dummy on first tab or space which ever's nearer
1045 if (dummy == NULL) {
1046 dummy = strchr(dummy1, ' '); // if not found seek for space
1047 while ((dummy != NULL) && ((*dummy == '\t') || (*dummy == ' '))) // skip some more tabs and spaces if necessary
1048 dummy++;
1049 }
1050 if (dummy == NULL) {
1051 dummy = strchr(dummy1, '\n'); // set on line end then (whole line = keyword)
1052 //fprintf(stderr,"Error: Cannot find tabs or spaces on line %i in search for %s\n", line, name);
1053 //Free((void **)&free_dummy);
1054 //Error(FileOpenParams, NULL);
1055 } else {
1056 //fprintf(stderr,"found tab at %i\n",(char *)dummy-(char *)dummy1);
1057 }
1058 } else dummy = dummy1;
1059 // ... and check if it is the keyword!
1060 //fprintf(stderr,"name %p, dummy %i/%c, dummy1 %i/%c, strlen(name) %i\n", &name, dummy, *dummy, dummy1, *dummy1, strlen(name));
1061 if ((name == NULL) || ((dummy-dummy1 >= 3) && (strncmp(dummy1, name, strlen(name)) == 0)) && ((unsigned int)(dummy-dummy1) == strlen(name))) {
1062 found++; // found the parameter!
1063 //fprintf(stderr,"found %s at line %i between %i and %i\n", name, line, dummy1, dummy);
1064
1065 if (found == repetition) {
1066 for (i=0;i<xth;i++) { // i = rows
1067 if (type >= grid) {
1068 // grid structure means that grid starts on the next line, not right after keyword
1069 dummy1 = dummy = free_dummy;
1070 do {
1071 file->getline(dummy1, 256); // Read the whole line, skip commentary and empty ones
1072 if (file->eof()) {
1073 if ((critical) && (found == 0)) {
1074 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1075 //Error(InitReading, name);
1076 fprintf(stderr,"Error:InitReading, critical %s not found\n", name);
1077 exit(255);
1078 } else {
1079 //if (!sequential)
1080 file->clear();
1081 file->seekg(file_position, ios::beg); // rewind to start position
1082 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1083 return 0;
1084 }
1085 }
1086 line++;
1087 } while ((dummy1[0] == '#') || (dummy1[0] == '\n'));
1088 if (dummy1 == NULL){
1089 if (verbose) fprintf(stderr,"Error reading line %i\n", line);
1090 } else {
1091 //fprintf(stderr,"Reading next line %i: %s\n", line, dummy1);
1092 }
1093 } else { // simple int, strings or doubles start in the same line
1094 while ((*dummy == '\t') || (*dummy == ' ')) // skip interjacent tabs and spaces
1095 dummy++;
1096 }
1097 // C++ getline removes newline at end, thus re-add
1098 if ((dummy1 != NULL) && (strchr(dummy1,'\n') == NULL)) {
1099 j = strlen(dummy1);
1100 dummy1[j] = '\n';
1101 dummy1[j+1] = '\0';
1102 }
1103
1104 int start = (type >= grid) ? 0 : yth-1 ;
1105 for (j=start;j<yth;j++) { // j = columns
1106 // check for lower triangular area and upper triangular area
1107 if ( ((i > j) && (type == upper_trigrid)) || ((j > i) && (type == lower_trigrid))) {
1108 *((double *)value) = 0.0;
1109 fprintf(stderr,"%f\t",*((double *)value));
1110 value = (void *)((long)value + sizeof(double));
1111 //value += sizeof(double);
1112 } else {
1113 // otherwise we must skip all interjacent tabs and spaces and find next value
1114 dummy1 = dummy;
1115 dummy = strchr(dummy1, '\t'); // seek for tab or space
1116 if (dummy == NULL) {
1117 dummy = strchr(dummy1, ' '); // if not found seek for space
1118 while ((dummy != NULL) && ((*dummy == '\t') || (*dummy == ' '))) // skip some more tabs and spaces if necessary
1119 dummy++;
1120 }
1121/* while ((dummy != NULL) && ((*dummy == '\t') || (*dummy == ' '))) // skip some more tabs and spaces if necessary
1122 dummy++;*/
1123 if (dummy == NULL) { // if still zero returned ...
1124 dummy = strchr(dummy1, '\n'); // ... at line end then
1125 if ((j < yth-1) && (type < 4)) { // check if xth value or not yet
1126 if (critical) {
1127 if (verbose) fprintf(stderr,"Error: EoL at %i and still missing %i value(s) for parameter %s\n", line, yth-j, name);
1128 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1129 //return 0;
1130 exit(255);
1131 //Error(FileOpenParams, NULL);
1132 } else {
1133 //if (!sequential)
1134 file->clear();
1135 file->seekg(file_position, ios::beg); // rewind to start position
1136 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1137 return 0;
1138 }
1139 }
1140 } else {
1141 //fprintf(stderr,"found tab at %i\n",(char *)dummy-(char *)free_dummy);
1142 }
1143 //fprintf(stderr,"value from %i to %i\n",(char *)dummy1-(char *)free_dummy,(char *)dummy-(char *)free_dummy);
1144 switch(type) {
1145 case (row_int):
1146 *((int *)value) = atoi(dummy1);
1147 if ((verbose) && (i==0) && (j==0)) fprintf(stderr,"%s = ", name);
1148 if (verbose) fprintf(stderr,"%i\t",*((int *)value));
1149 value = (void *)((long)value + sizeof(int));
1150 //value += sizeof(int);
1151 break;
1152 case(row_double):
1153 case(grid):
1154 case(lower_trigrid):
1155 case(upper_trigrid):
1156 *((double *)value) = atof(dummy1);
1157 if ((verbose) && (i==0) && (j==0)) fprintf(stderr,"%s = ", name);
1158 if (verbose) fprintf(stderr,"%lg\t",*((double *)value));
1159 value = (void *)((long)value + sizeof(double));
1160 //value += sizeof(double);
1161 break;
1162 case(double_type):
1163 *((double *)value) = atof(dummy1);
1164 if ((verbose) && (i == xth-1)) fprintf(stderr,"%s = %lg\n", name, *((double *) value));
1165 //value += sizeof(double);
1166 break;
1167 case(int_type):
1168 *((int *)value) = atoi(dummy1);
1169 if ((verbose) && (i == xth-1)) fprintf(stderr,"%s = %i\n", name, *((int *) value));
1170 //value += sizeof(int);
1171 break;
1172 default:
1173 case(string_type):
1174 if (value != NULL) {
1175 //if (maxlength == -1) maxlength = strlen((char *)value); // get maximum size of string array
1176 maxlength = MAXSTRINGSIZE;
1177 length = maxlength > (dummy-dummy1) ? (dummy-dummy1) : maxlength; // cap at maximum
1178 strncpy((char *)value, dummy1, length); // copy as much
1179 ((char *)value)[length] = '\0'; // and set end marker
1180 if ((verbose) && (i == xth-1)) fprintf(stderr,"%s is '%s' (%i chars)\n",name,((char *) value), length);
1181 //value += sizeof(char);
1182 } else {
1183 }
1184 break;
1185 }
1186 }
1187 while (*dummy == '\t')
1188 dummy++;
1189 }
1190 }
1191 }
1192 }
1193 }
1194 if ((type >= row_int) && (verbose)) fprintf(stderr,"\n");
1195 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1196 if (!sequential) {
1197 file->clear();
1198 file->seekg(file_position, ios::beg); // rewind to start position
1199 }
1200 //fprintf(stderr, "End of Parsing\n\n");
1201
1202 return (found); // true if found, false if not
1203}
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