33 #ifndef ELECTRONICSTRUCTUREPARAMS_H_
34 #define ELECTRONICSTRUCTUREPARAMS_H_
117 template <
typename Archive>
182 else if (s ==
"nelec")
187 else if (s ==
"solver")
195 else if (s ==
"functional")
199 else if (s ==
"basis")
207 else if (s ==
"swidth")
215 else if (s ==
"restart") {
218 else if (s ==
"norestart") {
221 else if (s ==
"spinpol") {
224 else if (s ==
"nospinpol") {
227 else if (s ==
"canon") {
230 else if (s ==
"nocanon") {
233 else if (s ==
"periodic") {
236 else if (s ==
"noperiodic") {
239 else if (s ==
"usepotential") {
242 else if (s ==
"nousepotential") {
245 else if (s ==
"maxits")
249 else if (s ==
"maxsub")
253 else if (s ==
"maxrotn")
257 else if (s ==
"damping")
261 else if (s ==
"thresh")
266 else if (s ==
"waveorder")
271 else if (s ==
"nempty")
275 else if (s ==
"kpoints")
279 if (tempstr ==
"true")
283 else if (tempstr ==
"false")
292 else if (s ==
"fractional") {
295 else if (s ==
"nofractional") {
298 else if (s ==
"ngridk")
302 else if (s ==
"koffset")
306 else if (s ==
"print_matrices") {
309 else if (s ==
"noprint_matrices") {
312 else if (s ==
"center") {
315 else if (s ==
"nocenter") {
318 else if (s ==
"plotorbs") {
321 else if (s ==
"noplotorbs") {
324 else if (s ==
"rcriterion")
330 std::cout <<
"esolver: unrecognized input keyword " << s << std::endl;
344 MADNESS_EXCEPTION(
"input error -- k-points only valid with periodic calculation", 0);
double smallest_length_scale() const
Definition: mentity.cc:403
Contracted Gaussian basis.
Definition: madness/chem/molecularbasis.h:465
#define MADNESS_EXCEPTION(msg, value)
Macro for throwing a MADNESS exception.
Definition: madness_exception.h:119
Header to declare stuff which has not yet found a home.
Main include file for MADNESS and defines Function interface.
File holds all helper structures necessary for the CC_Operator and CC2 class.
Definition: DFParameters.h:10
static const char * filename
Definition: legendre.cc:96
std::istream & position_stream(std::istream &f, const std::string &tag, bool rewind=true)
Definition: position_stream.cc:37
NDIM & f
Definition: mra.h:2416
Definition: electronicstructureparams.h:46
int maxwaveorder
Definition: electronicstructureparams.h:70
unsigned int maxsub
Definition: electronicstructureparams.h:86
bool spinpol
Definition: electronicstructureparams.h:56
int nio
Definition: electronicstructureparams.h:98
bool fractional
Definition: electronicstructureparams.h:84
double ncharge
Definition: electronicstructureparams.h:103
double maxthresh
Definition: electronicstructureparams.h:68
bool kpoints
Definition: electronicstructureparams.h:82
double koffset2
Definition: electronicstructureparams.h:94
int ngridk1
Definition: electronicstructureparams.h:78
void set_molecular_info(const MolecularEntity &mentity, const AtomicBasisSet &aobasis)
Definition: electronicstructureparams.h:347
bool ispotential
Definition: electronicstructureparams.h:62
int restart
Definition: electronicstructureparams.h:101
bool canon
Definition: electronicstructureparams.h:90
void serialize(Archive &ar)
Definition: electronicstructureparams.h:118
int maxits
Definition: electronicstructureparams.h:60
double rcriterion
Definition: electronicstructureparams.h:111
int nempty
Definition: electronicstructureparams.h:72
int nelec
Definition: electronicstructureparams.h:50
double koffset1
Definition: electronicstructureparams.h:94
int nbands
Definition: electronicstructureparams.h:76
std::string basis
Definition: electronicstructureparams.h:96
void read_file(const std::string &filename)
Definition: electronicstructureparams.h:170
int waveorder
Definition: electronicstructureparams.h:66
double swidth
Definition: electronicstructureparams.h:105
double smear
Definition: electronicstructureparams.h:74
double sd
Definition: electronicstructureparams.h:115
double lo
Definition: electronicstructureparams.h:54
ElectronicStructureParams()
Definition: electronicstructureparams.h:130
double maxocc
Definition: electronicstructureparams.h:80
double thresh
Definition: electronicstructureparams.h:64
bool plotorbs
Definition: electronicstructureparams.h:109
int functional
Definition: electronicstructureparams.h:52
int ngridk0
Definition: electronicstructureparams.h:78
double L
Definition: electronicstructureparams.h:48
bool centered
Definition: electronicstructureparams.h:113
bool print_matrices
Definition: electronicstructureparams.h:107
int solver
Definition: electronicstructureparams.h:92
bool periodic
Definition: electronicstructureparams.h:58
int ngridk2
Definition: electronicstructureparams.h:78
double maxrotn
Definition: electronicstructureparams.h:88
double koffset0
Definition: electronicstructureparams.h:94
void e()
Definition: test_sig.cc:75
static AtomicBasisSet aobasis
Definition: testperiodicdft.cc:39
Defines operations on vectors of Functions.