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source: molecuilder/src/config.cpp@ 0cc323

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Last change on this file since 0cc323 was 9bfb34, checked in by Frederik Heber <heber@…>, 17 years ago
for bigger molecules listing of found keywords slows things done (yet, parsing is slow nonetheless)
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File size: 57.6 KB

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

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