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Viewing changes to src/Display/OrbitalsNBO.c

Committer: Package Import Robot
Author(s): Daniel Leidert (dale)
Date: 2012-03-20 23:23:56 UTC
mfrom: (1.3.19)
Revision ID: package-import@ubuntu.com-20120320232356-40hlj06cauc6pm5o

Tags: 2.4.2-1

* New upstream release.
* debian/control: Used wrap-and-sort.
(Standards-Version): Bumped to 3.9.3.

files added:
.NoName2.log.swp

pixmaps/NBO.xpm

pixmaps/p

src/Display/OrbitalsNBO.c

src/Display/OrbitalsNBO.h

src/Display/p.c

src/Utils/pp

utils/InnosSetupScriptWin32/Gabedit242iss.iss

utils/Others/gabedit64.bat

files modified:
ChangeLog

Makefile

debian/changelog

debian/control

platforms/CONFIG.win32Portable

src/Common/BasisGlobal.h

src/Common/Dep.mk

src/Common/Exit.c

src/Common/Gabedit.c

src/Common/GabeditType.h

src/Common/Global.h

src/Common/Help.c

src/Common/Help.h

src/Common/Install.c

src/Common/Install.h

src/Common/MenuToolBar.c

src/Common/Preferences.c

src/Common/Preferences.h

src/Common/Printer.c

src/Common/Printer.h

src/Common/Run.c

src/Common/Run.h

src/Common/SplashScreen.c

src/Common/SplashScreen.h

src/Common/Status.c

src/Common/Status.h

src/Common/StockIcons.c

src/Common/StockIcons.h

src/Common/TextEdit.c

src/Common/TextEdit.h

src/Common/Windows.c

src/Common/Windows.h

src/Display/AnimationContours.c

src/Display/AnimationContours.h

src/Display/AnimationGeomConv.c

src/Display/AnimationGeomConv.h

src/Display/AnimationGrids.c

src/Display/AnimationGrids.h

src/Display/AnimationIsoSurface.c

src/Display/AnimationIsoSurface.h

src/Display/AnimationMD.c

src/Display/AnimationMD.h

src/Display/AnimationMDOld.c

src/Display/AnimationPlanesMapped.c

src/Display/AnimationPlanesMapped.h

src/Display/AnimationRotation.c

src/Display/AnimationRotation.h

src/Display/AtomicOrbitals.c

src/Display/AtomicOrbitals.h

src/Display/AxisGL.c

src/Display/Basis.c

src/Display/Basis.h

src/Display/BondsOrb.c

src/Display/BondsOrb.h

src/Display/CaptureOrbitals.c

src/Display/CaptureOrbitals.h

src/Display/ColorMap.c

src/Display/ColorMap.h

src/Display/Contours.c

src/Display/Contours.h

src/Display/ContoursDraw.c

src/Display/ContoursDraw.h

src/Display/ContoursPov.c

src/Display/Dep.mk

src/Display/Dipole.c

src/Display/Dipole.h

src/Display/ExportGL.c

src/Display/GLArea.c

src/Display/GLArea.h

src/Display/GeomDraw.c

src/Display/GeomDraw.h

src/Display/GeomOrbXYZ.c

src/Display/GeomOrbXYZ.h

src/Display/GlobalOrb.h

src/Display/Grid.c

src/Display/Grid.h

src/Display/GridAdfDensity.c

src/Display/GridAdfOrbitals.c

src/Display/GridCP.c

src/Display/GridCP.h

src/Display/GridCube.c

src/Display/GridCube.h

src/Display/GridMolcas.c

src/Display/GridMolcas.h

src/Display/GridPlans.c

src/Display/GridPlans.h

src/Display/GridQChem.c

src/Display/GridQChem.h

src/Display/Images.c

src/Display/Images.h

src/Display/IntegralOrbitals.c

src/Display/IntegralOrbitals.h

src/Display/IsoSurface.c

src/Display/IsoSurface.h

src/Display/LabelsGL.c

src/Display/LabelsGL.h

src/Display/Makefile

src/Display/MenuToolBarGL.c

src/Display/Orbitals.c

src/Display/Orbitals.h

src/Display/OrbitalsDalton.c

src/Display/OrbitalsDalton.h

src/Display/OrbitalsGamess.c

src/Display/OrbitalsGamess.h

src/Display/OrbitalsMolpro.c

src/Display/OrbitalsMolpro.h

src/Display/OrbitalsMopac.c

src/Display/OrbitalsMopac.h

src/Display/OrbitalsNWChem.c

src/Display/OrbitalsNWChem.h

src/Display/OrbitalsOrca.c

src/Display/OrbitalsOrca.h

src/Display/OrbitalsQChem.c

src/Display/OrbitalsQChem.h

src/Display/PlanesMapped.c

src/Display/PlanesMapped.h

src/Display/PlanesMappedDraw.c

src/Display/PlanesMappedDraw.h

src/Display/PlanesMappedPov.c

src/Display/PovrayGL.c

src/Display/PreferencesOrb.c

src/Display/PreferencesOrb.h

src/Display/PrincipalAxisGL.c

src/Display/RingsOrb.c

src/Display/RingsOrb.h

src/Display/RingsPov.c

src/Display/StatusOrb.c

src/Display/StatusOrb.h

src/Display/SurfacesPov.c

src/Display/Textures.c

src/Display/Textures.h

src/Display/TriangleDraw.c

src/Display/TriangleDraw.h

src/Display/UtilsOrb.c

src/Display/UtilsOrb.h

src/Display/Vibration.c

src/Display/Vibration.h

src/Display/VibrationDraw.c

src/Display/VibrationDraw.h

src/Display/ViewOrb.c

src/Display/ViewOrb.h

src/Files/FileChooser.c

src/Files/FileChooser.h

src/Files/FolderChooser.c

src/Files/GabeditFileChooser.c

src/Files/GabeditFileChooser.h

src/Files/GabeditFolderChooser.c

src/Files/GabeditFolderChooser.h

src/Files/ListeFiles.c

src/Files/ListeFiles.h

src/FireFly/FireFly.c

src/FireFly/FireFly.h

src/FireFly/FireFlyBasis.c

src/FireFly/FireFlyControl.c

src/FireFly/FireFlyGuess.c

src/FireFly/FireFlyMolecule.c

src/FireFly/FireFlySCF.c

src/Gamess/Gamess.c

src/Gamess/Gamess.h

src/Gamess/GamessBasis.c

src/Gamess/GamessControl.c

src/Gamess/GamessGuess.c

src/Gamess/GamessMolecule.c

src/Gamess/GamessSCF.c

src/Gaussian/GInterfaceBasis.c

src/Gaussian/GInterfaceBasis.h

src/Gaussian/GInterfaceGeom.c

src/Gaussian/GInterfaceGeom.h

src/Gaussian/GInterfaceLink.c

src/Gaussian/GInterfaceLink.h

src/Gaussian/GInterfaceMethodeBase.c

src/Gaussian/GInterfaceMethodeBase.h

src/Gaussian/GInterfaceRoute.c

src/Gaussian/GInterfaceRoute.h

src/Gaussian/GaussGlobal.h

src/Gaussian/Gaussian.c

src/Gaussian/Gaussian.h

src/Geometry/AxesGeomGL.c

src/Geometry/BuildLinear.c

src/Geometry/BuildNanoTube.c

src/Geometry/BuildPolyNucleicAcid.c

src/Geometry/BuildPolyPeptide.c

src/Geometry/BuildPolySaccharide.c

src/Geometry/BuildRing.c

src/Geometry/BuildRoZPhi.c

src/Geometry/DrawGeomCairo.c

src/Geometry/DrawGeomCairo.h

src/Geometry/DrawGeomGL.c

src/Geometry/DrawGeomGL.h

src/Geometry/EnergiesCurves.c

src/Geometry/EnergiesCurves.h

src/Geometry/ExportGeom.c

src/Geometry/Fragments.c

src/Geometry/Fragments.h

src/Geometry/FragmentsPNA.c

src/Geometry/FragmentsPPD.c

src/Geometry/FragmentsPSC.c

src/Geometry/FragmentsSelector.c

src/Geometry/FragmentsTree.c

src/Geometry/GeomConversion.c

src/Geometry/GeomConversion.h

src/Geometry/GeomGlobal.h

src/Geometry/GeomXYZ.c

src/Geometry/GeomXYZ.h

src/Geometry/GeomZmatrix.c

src/Geometry/GeomZmatrix.h

src/Geometry/ImagesGeom.c

src/Geometry/InterfaceGeom.c

src/Geometry/InterfaceGeom.h

src/Geometry/LoadPersonalFragments.c

src/Geometry/Measure.c

src/Geometry/Measure.h

src/Geometry/MenuToolBarGeom.c

src/Geometry/OpenBabel.c

src/Geometry/PersonalFragments.c

src/Geometry/Povray.c

src/Geometry/PreviewGeom.c

src/Geometry/ResultsAnalise.c

src/Geometry/ResultsAnalise.h

src/Geometry/RotFragments.c

src/Geometry/SavePersonalFragments.c

src/Geometry/SelectionDlg.c

src/Geometry/Symmetry.c

src/Geometry/Symmetry.h

src/Geometry/TreeMolecule.c

src/Geometry/TreeMolecule.h

src/IsotopeDistribution/IsotopeDistributionCalculator.c

src/IsotopeDistribution/IsotopeDistributionCalculator.h

src/IsotopeDistribution/IsotopeDistributionCalculatorDlg.c

src/IsotopeDistribution/IsotopeDistributionCalculatorDlg.h

src/MPQC/MPQC.c

src/MPQC/MPQC.h

src/MPQC/MPQCBasis.c

src/MPQC/MPQCBasisLibrary.c

src/MPQC/MPQCFunctionals.c

src/MPQC/MPQCGuessWaveFunction.c

src/MPQC/MPQCLib.c

src/MPQC/MPQCLib.h

src/MPQC/MPQCMole.c

src/MPQC/MPQCMolecule.c

src/MPQC/MPQCMpqc.c

src/MPQC/MPQCOptimization.c

src/MPQC/MPQCProperties.c

src/Molcas/Molcas.c

src/Molcas/Molcas.h

src/Molcas/MolcasBasis.c

src/Molcas/MolcasBasis.h

src/Molcas/MolcasBasisLibrary.c

src/Molcas/MolcasGateWay.c

src/Molcas/MolcasGateWay.h

src/Molcas/MolcasGridIT.c

src/Molcas/MolcasGridIT.h

src/Molcas/MolcasLib.c

src/Molcas/MolcasLib.h

src/Molcas/MolcasOptimization.c

src/Molcas/MolcasOptimization.h

src/Molcas/MolcasScf.c

src/Molcas/MolcasScf.h

src/Molcas/MolcasSeward.c

src/Molcas/MolcasSeward.h

src/Molcas/MolcasVariables.c

src/Molcas/MolcasVariables.h

src/MolecularMechanics/Atom.c

src/MolecularMechanics/Atom.h

src/MolecularMechanics/CalculTypesAmber.c

src/MolecularMechanics/ConjugateGradient.c

src/MolecularMechanics/ConjugateGradient.h

src/MolecularMechanics/CreateDefaultPDBTpl.c

src/MolecularMechanics/CreateMolecularMechanicsFile.c

src/MolecularMechanics/CreatePersonalMMFile.c

src/MolecularMechanics/ForceField.c

src/MolecularMechanics/ForceField.h

src/MolecularMechanics/LoadMMParameters.c

src/MolecularMechanics/LoadPDBTemplate.c

src/MolecularMechanics/MolecularDynamics.c

src/MolecularMechanics/MolecularDynamics.h

src/MolecularMechanics/MolecularMechanics.c

src/MolecularMechanics/MolecularMechanics.h

src/MolecularMechanics/MolecularMechanicsDlg.c

src/MolecularMechanics/MolecularMechanicsDlg.h

src/MolecularMechanics/Molecule.c

src/MolecularMechanics/Molecule.h

src/MolecularMechanics/PDBTemplate.c

src/MolecularMechanics/QuasiNewton.c

src/MolecularMechanics/QuasiNewton.h

src/MolecularMechanics/SavePDBTemplate.c

src/MolecularMechanics/SetMMParameters.c

src/MolecularMechanics/SetPDBTemplate.c

src/MolecularMechanics/SteepestDescent.c

src/MolecularMechanics/SteepestDescent.h

src/Molpro/MInterfaceBasis.c

src/Molpro/MInterfaceBasis.h

src/Molpro/MInterfaceComm.c

src/Molpro/MInterfaceComm.h

src/Molpro/MInterfaceGene.c

src/Molpro/MInterfaceGene.h

src/Molpro/MInterfaceGeom.c

src/Molpro/MInterfaceGeom.h

src/Molpro/Molpro.c

src/Molpro/Molpro.h

src/Molpro/MolproBasisLibrary.c

src/Molpro/MolproLib.c

src/Molpro/MolproLib.h

src/Mopac/Mopac.c

src/Mopac/Mopac.h

src/Mopac/MopacMolecule.c

src/Mopac/MopacRem.c

src/MultiGrid/DomainMG.c

src/MultiGrid/GridMG.c

src/MultiGrid/PoissonMG.c

src/NWChem/NWChem.c

src/NWChem/NWChem.h

src/NWChem/NWChemBasis.c

src/NWChem/NWChemGuess.c

src/NWChem/NWChemKeywords.c

src/NWChem/NWChemMolecule.c

src/NetWork/Batch.c

src/NetWork/Batch.h

src/NetWork/FilesTransfer.c

src/NetWork/FilesTransfer.h

src/NetWork/Ftp.c

src/NetWork/Ftp.h

src/NetWork/Process.c

src/NetWork/Process.h

src/NetWork/RemoteCommand.c

src/NetWork/RemoteCommand.h

src/NetWork/Rsh.c

src/NetWork/Rsh.h

src/NetWork/Scp.c

src/NetWork/Ssh.c

src/Orca/Orca.c

src/Orca/Orca.h

src/Orca/OrcaBasis.c

src/Orca/OrcaGuess.c

src/Orca/OrcaKeywords.c

src/Orca/OrcaMolecule.c

src/QChem/QChem.c

src/QChem/QChem.h

src/QChem/QChemBasis.c

src/QChem/QChemGuess.c

src/QChem/QChemLib.c

src/QChem/QChemLib.h

src/QChem/QChemMolecule.c

src/QChem/QChemRem.c

src/SemiEmpirical/AtomSE.c

src/SemiEmpirical/AtomSE.h

src/SemiEmpirical/MoleculeSE.c

src/SemiEmpirical/MoleculeSE.h

src/SemiEmpirical/SemiEmpirical.c

src/SemiEmpirical/SemiEmpirical.h

src/SemiEmpirical/SemiEmpiricalDlg.c

src/SemiEmpirical/SemiEmpiricalDlg.h

src/SemiEmpirical/SemiEmpiricalMD.c

src/SemiEmpirical/SemiEmpiricalMD.h

src/SemiEmpirical/SemiEmpiricalModel.c

src/SemiEmpirical/SemiEmpiricalModel.h

src/Spectrum/DOS.c

src/Spectrum/ECDSpectrum.c

src/Spectrum/IRSpectrum.c

src/Spectrum/NMRSpectrum.c

src/Spectrum/RamanSpectrum.c

src/Spectrum/SpectrumWin.c

src/Spectrum/SpectrumWin.h

src/Spectrum/UVSpectrum.c

src/Symmetry/GenerateMolecule.c

src/Symmetry/GenerateMolecule.h

src/Symmetry/MoleculeSymmetry.c

src/Symmetry/MoleculeSymmetry.h

src/Symmetry/MoleculeSymmetryInterface.c

src/Symmetry/MoleculeSymmetryInterface.h

src/Symmetry/PolyHedralOperators.c

src/Symmetry/PolyHedralOperators.h

src/Symmetry/PrincipalAxis.c

src/Symmetry/PrincipalAxis.h

src/Symmetry/ReduceMolecule.c

src/Symmetry/ReduceMolecule.h

src/Symmetry/ReducePolyHedralMolecule.c

src/Symmetry/ReducePolyHedralMolecule.h

src/Symmetry/SymmetryOperators.c

src/Symmetry/SymmetryOperators.h

src/Utils/AtomsProp.c

src/Utils/AtomsProp.h

src/Utils/ConvUtils.c

src/Utils/GTF.c

src/Utils/GabeditContoursPlot.c

src/Utils/GabeditContoursPlot.h

src/Utils/GabeditTextEdit.c

src/Utils/GabeditTextEdit.h

src/Utils/GabeditXYPlot.c

src/Utils/GabeditXYPlot.h

src/Utils/GabeditXYPlotOld.c

src/Utils/GabeditXYPlotWin.h

src/Utils/HydrogenBond.c

src/Utils/Interpolation.c

src/Utils/Interpolation.h

src/Utils/Jacobi.c

src/Utils/Jacobi.h

src/Utils/Matrix3D.c

src/Utils/Matrix3D.h

src/Utils/PovrayUtils.c

src/Utils/QL.c

src/Utils/TTables.c

src/Utils/TTables.h

src/Utils/Transformation.c

src/Utils/Transformation.h

src/Utils/Utils.c

src/Utils/Utils.h

src/Utils/UtilsCairo.c

src/Utils/UtilsCairo.h

src/Utils/UtilsGL.c

src/Utils/UtilsGL.h

src/Utils/UtilsInterface.c

src/Utils/UtilsInterface.h

src/Utils/UtilsOld.c

src/Utils/Vector3d.c

src/Utils/Vector3d.h

src/Utils/Zlm.c

src/VibrationalCorrections/GabeditGaussianInput.c

src/VibrationalCorrections/GabeditGaussianInput.h

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added added

removed removed

src/Display/OrbitalsNBO.c

/* OrbitalsNBO.c */

/**********************************************************************************************************

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated

documentation files (the Gabedit), to deal in the Software without restriction, including without limitation

the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software,

and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions

of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED

TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL

THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF

CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER

DEALINGS IN THE SOFTWARE.

************************************************************************************************************/

#include "../../Config.h"

#include "GlobalOrb.h"

#include "../Utils/AtomsProp.h"

#include "../Utils/UtilsInterface.h"

#include "../Utils/Utils.h"

#include "../Utils/Zlm.h"

#include "../Utils/Constants.h"

#include "../Geometry/GeomGlobal.h"

#include "GeomDraw.h"

#include "GLArea.h"

#include "UtilsOrb.h"

#include "Basis.h"

#include "GeomOrbXYZ.h"

#include "AtomicOrbitals.h"

#include "StatusOrb.h"

#include "Basis.h"

#include "Orbitals.h"

#include "GeomOrbXYZ.h"

#include "BondsOrb.h"

#include "LabelsGL.h"

/********************************************************************************/

typedef enum

{

GABEDIT_ORBLOCALTYPE_BOYS=0,

GABEDIT_ORBLOCALTYPE_EDMISTON,

GABEDIT_ORBLOCALTYPE_PIPEK,

GABEDIT_ORBLOCALTYPE_UNKNOWN

} GabEditOrbLocalType;

typedef enum

{

GABEDIT_ORBTYPE_ALPHA = 0,

GABEDIT_ORBTYPE_BETA,

GABEDIT_ORBTYPE_MOLECULAR,

GABEDIT_ORBTYPE_MCSCF,

GABEDIT_ORBTYPE_EIGENVECTORS,

GABEDIT_ORBTYPE_BOYS_ALPHA,

GABEDIT_ORBTYPE_BOYS_BETA,

GABEDIT_ORBTYPE_BOYS,

GABEDIT_ORBTYPE_EDMISTON_ALPHA,

GABEDIT_ORBTYPE_EDMISTON_BETA,

GABEDIT_ORBTYPE_EDMISTON,

GABEDIT_ORBTYPE_PIPEK_ALPHA,

GABEDIT_ORBTYPE_PIPEK_BETA,

GABEDIT_ORBTYPE_PIPEK,

} GabEditOrbType;

/********************************************************************************/

static gboolean sphericalBasis = TRUE;

/********************************************************************************/

static void get_charges_from_nbo_output_file(FILE* file,gint nAtoms)

{

/* charges not available in a nbo file. I set it to 0.0 */

gint i;

for(i=0;i<nAtoms;i++)

GeomOrb[i].partialCharge = 0.0;

}

/********************************************************************************/

static gboolean goToLine(FILE* file,char* nextString)

{

static char t[BSIZE];

while(!feof(file))

{

if(!fgets(t,BSIZE,file))break;

if (strstr(t,nextString)) return TRUE;

}

return FALSE;

}

/********************************************************************************/

static void setTitle(FILE* file)

{

gchar t[BSIZE];

if(!file)

{

set_label_title("",0,0);

return;

}

rewind(file);

if(fgets(t,BSIZE,file))

100

if(fgets(t,BSIZE,file))

101

set_label_title(t,0,0);

102

}

103

/********************************************************************************/

104

static gboolean read_geomorb_nbo_file_geom(gchar *fileName)

105

{

106

gchar *tmp = NULL;

107

FILE *file;

108

gint i;

109

gint k;

110

gint j=0;

111

gint uni=1;

112

gint z = 0;

113

static gchar t[BSIZE];

114

gint nAtoms, nShell, nExp;

115

116

if ((!fileName) || (strcmp(fileName,"") == 0))

117

{

118

Message(_("Sorry\n No file selected"),_("Error"),TRUE);

119

return FALSE;

120

}

121

122

file = FOpen(fileName, "rb");

123

if(file == NULL)

124

{

125

Message(_("Sorry\nI cannot open this file"),_("Error"),TRUE);

126

return FALSE;

127

}

128

if(!goToLine(file,"--------")) return FALSE;

129

if(!fgets(t,BSIZE,file)) return FALSE;

130

sscanf(t,"%d %d %d",&nAtoms,&nShell,&nExp);

131

if(!goToLine(file,"--------")) return FALSE;

132

if(nAtoms<1) return FALSE;

133

Dipole.def = FALSE;

134

GeomOrb=g_malloc(nAtoms*sizeof(TypeGeomOrb));

135

uni = 1;

136

137

tmp = get_name_file(fileName);

138

set_status_label_info(_("File name"),tmp);

139

g_free(tmp);

140

set_status_label_info(_("File type"),"NBO");

141

set_status_label_info(_("Geometry"),_("Reading"));

142

143

j = 0;

144

for(k=0;k<nAtoms;k++)

145

{

146

if(!fgets(t,BSIZE,file)) break;

147

sscanf(t,"%d %lf %lf %lf",&z, &GeomOrb[j].C[0], &GeomOrb[j].C[1], &GeomOrb[j].C[2]);

148

if(z<=0) GeomOrb[j].Symb=g_strdup("X");

149

else GeomOrb[j].Symb=get_symbol_using_z(z);

150

if(uni==1) for(i=0;i<3;i++) GeomOrb[j].C[i] *= ANG_TO_BOHR;

151

GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb);

152

GeomOrb[j].nuclearCharge = get_atomic_number_from_symbol(GeomOrb[j].Symb);

153

GeomOrb[j].variable = TRUE;

154

j++;

155

156

}

157

Ncenters = 0;

158

if(k==nAtoms) Ncenters = nAtoms;

159

if(Ncenters !=0) get_charges_from_nbo_output_file(file,Ncenters);

160

fclose(file);

161

if(Ncenters == 0 )

162

{

163

g_free(GeomOrb);

164

sprintf(t,_("Sorry, I can not read this format from '%s' file\n"),fileName);

165

Message(t,_("Error"),TRUE);

166

set_status_label_info(_("File name"),_("Nothing"));

167

set_status_label_info(_("File type"),_("Nothing"));

168

set_status_label_info(_("Mol. Orb."),_("Nothing"));

169

RebuildGeom = TRUE;

170

return FALSE;

171

}

172

else

173

{

174

/* DefineType();*/

175

gint i;

176

if(Type)

177

for(i=0;i<Ntype;i++)

178

{

179

if(Type[i].Ao != NULL)

180

{

181

for(j=0;j<Type[i].Norb;j++)

182

{

183

if(Type[i].Ao[j].Ex != NULL) g_free(Type[i].Ao[j].Ex);

184

if(Type[i].Ao[j].Coef != NULL) g_free(Type[i].Ao[j].Coef);

185

}

186

g_free(Type[i].Ao);

187

}

188

}

189

if(Type) g_free(Type);

190

Ntype =Ncenters;

191

Type = g_malloc(Ntype*sizeof(TYPE));

192

for(i=0;i<Ncenters;i++)

193

{

194

GeomOrb[i].NumType = i;

195

Type[i].Symb=g_strdup(GeomOrb[i].Symb);

196

Type[i].N=GetNelectrons(GeomOrb[i].Symb);

197

Type[i].Norb = 0;

198

Type[i].Ao = NULL;

199

}

200

buildBondsOrb();

201

RebuildGeom = TRUE;

202

return TRUE;

203

}

204

return TRUE;

205

}

206

/**********************************************/

207

static void DefineNBOSphericalBasis()

208

{

209

gint i,j,k;

210

gint c;

211

gint kl;

212

gint L,M;

213

CGTF *temp;

214

Zlm Stemp;

215

gint N,Nc,n;

216

gint inc;

217

gint klbeg;

218

gint klend;

219

gint klinc;

220

221

222

NOrb = 0;

223

for(i=0;i<Ncenters;i++)

224

{

225

for(j=0;j<Type[GeomOrb[i].NumType].Norb;j++)

226

{

227

L=Type[GeomOrb[i].NumType].Ao[j].L;

228

NOrb += 2*L+1;

229

}

230

}

231

232

temp = g_malloc(NOrb*sizeof(CGTF));

233

234

k=-1;

235

for(i=0;i<Ncenters;i++)

236

for(j=0;j<Type[GeomOrb[i].NumType].Norb;j++)

237

{

238

L =Type[GeomOrb[i].NumType].Ao[j].L;

239

/* Debug("L=%d \n",L);*/

240

241

/*Debug("L =%d \n",L);*/

242

if(L==1)

243

{

244

klbeg = 0;

245

klend = L;

246

klinc = +1;

247

}

248

else

249

{

250

klbeg = 0;

251

klend = L;

252

klinc = +1;

253

}

254

for(kl = klbeg;(klbeg == 0 && kl<=klend) || (klbeg == L && kl>=klend);kl +=klinc)

255

{

256

if(kl!=0) inc = 2*kl;

257

else inc = 1;

258

for(M=kl;M>=-kl;M -=inc)

259

{

260

/*Debug("L =%d kl=%d M=%d \n",L,kl,M);*/

261

k++;

262

Stemp = getZlm(L,M);

263

264

temp[k].numberOfFunctions=Stemp.numberOfCoefficients*Type[GeomOrb[i].NumType].Ao[j].N;

265

temp[k].NumCenter=i;

266

/* Debug("M=%d N=%d\n",M,temp[k].N);*/

267

temp[k].Gtf =g_malloc(temp[k].numberOfFunctions*sizeof(GTF));

268

Nc=-1;

269

for(N=0;N<Type[GeomOrb[i].NumType].Ao[j].N;N++)

270

for(n=0;n<Stemp.numberOfCoefficients;n++)

271

{

272

Nc++;

273

temp[k].Gtf[Nc].Ex = Type[GeomOrb[i].NumType].Ao[j].Ex[N];

274

temp[k].Gtf[Nc].Coef = Type[GeomOrb[i].NumType].Ao[j].Coef[N]*Stemp.lxyz[n].Coef;

275

for(c=0;c<3;c++)

276

{

277

temp[k].Gtf[Nc].C[c] = GeomOrb[i].C[c];

278

temp[k].Gtf[Nc].l[c] = Stemp.lxyz[n].l[c];

279

}

280

}

281

if(L==0) break;

282

}

283

if(L==0) break;

284

}

285

}

286

for(i=0;i<NAOrb;i++) g_free(AOrb[i].Gtf);

287

g_free(AOrb);

288

NAOrb = NOrb;

289

AOrb = temp;

290

if(SAOrb) g_free(SAOrb);

291

SAOrb = NULL;

292

DefineAtomicNumOrb();

293

}

294

295

/********************************************************************************/

296

static void DefineNBOCartBasis()

297

{

298

gint i,j,k,n;

299

gint l1,l2,l3;

300

gint L;

301

gint *l[3]={NULL,NULL,NULL};

302

gint m;

303

304

NAOrb = 0;

305

for(i=0;i<Ncenters;i++)

306

{

307

for(j=0;j<Type[GeomOrb[i].NumType].Norb;j++)

308

{

309

L=Type[GeomOrb[i].NumType].Ao[j].L;

310

NAOrb += (L+1)*(L+2)/2;

311

}

312

}

313

314

AOrb = g_malloc(NAOrb*sizeof(CGTF));

315

if(SAOrb) g_free(SAOrb);

316

SAOrb = NULL;

317

318

k=-1;

319

for(i=0;i<Ncenters;i++)

320

for(j=0;j<Type[GeomOrb[i].NumType].Norb;j++)

321

{

322

L = Type[GeomOrb[i].NumType].Ao[j].L;

323

324

for(m=0;m<3;m++)

325

{

326

if(l[m])

327

g_free(l[m]);

328

l[m] = g_malloc((L+1)*(L+2)/2*sizeof(gint));

329

}

330

switch(L)

331

{

332

case 1 :

333

m=0;

334

l[0][m] = 1;l[1][m] = 0;l[2][m] = 0; /* X */

335

m++;

336

l[0][m] = 0;l[1][m] = 1;l[2][m] = 0; /* Y */

337

m++;

338

l[0][m] = 0;l[1][m] = 0;l[2][m] = 1; /* Z */

339

break;

340

case 2 :

341

m=0;

342

l[0][m] = 2;l[1][m] = 0;l[2][m] = 0; /* XX */

343

m++;

344

l[0][m] = 0;l[1][m] = 2;l[2][m] = 0; /* YY */

345

m++;

346

l[0][m] = 0;l[1][m] = 0;l[2][m] = 2; /* ZZ */

347

m++;

348

l[0][m] = 1;l[1][m] = 1;l[2][m] = 0; /* XY */

349

m++;

350

l[0][m] = 1;l[1][m] = 0;l[2][m] = 1; /* XZ */

351

m++;

352

l[0][m] = 0;l[1][m] = 1;l[2][m] = 1; /* YZ */

353

break;

354

case 3 :

355

m=0;

356

l[0][m] = 3;l[1][m] = 0;l[2][m] = 0; /* XXX */

357

m++;

358

l[0][m] = 0;l[1][m] = 3;l[2][m] = 0; /* YYY */

359

m++;

360

l[0][m] = 0;l[1][m] = 0;l[2][m] = 3; /* ZZZ */

361

m++;

362

l[0][m] = 2;l[1][m] = 1;l[2][m] = 0; /* XXY */

363

m++;

364

l[0][m] = 2;l[1][m] = 0;l[2][m] = 1; /* XXZ */

365

m++;

366

l[0][m] = 1;l[1][m] = 2;l[2][m] = 0; /* YYX */

367

m++;

368

l[0][m] = 0;l[1][m] = 2;l[2][m] = 1; /* YYZ */

369

m++;

370

l[0][m] = 1;l[1][m] = 0;l[2][m] = 2; /* ZZX */

371

m++;

372

l[0][m] = 0;l[1][m] = 1;l[2][m] = 2; /* ZZY */

373

m++;

374

l[0][m] = 1;l[1][m] = 1;l[2][m] = 1; /* XYZ */

375

break;

376

case 4 :

377

m=0; l[0][m] = 4;l[1][m] = 0;l[2][m] = 0; /* XXXX */

378

m++; l[0][m] = 0;l[1][m] = 4;l[2][m] = 0; /* YYYY */

379

m++; l[0][m] = 0;l[1][m] = 0;l[2][m] = 4; /* ZZZZ */

380

m++; l[0][m] = 3;l[1][m] = 1;l[2][m] = 0; /* XXXY */

381

m++; l[0][m] = 3;l[1][m] = 0;l[2][m] = 1; /* XXXZ */

382

m++; l[0][m] = 1;l[1][m] = 3;l[2][m] = 0; /* YYYX */

383

m++; l[0][m] = 0;l[1][m] = 3;l[2][m] = 1; /* YYYZ */

384

m++; l[0][m] = 1;l[1][m] = 0;l[2][m] = 3; /* ZZZX */

385

m++; l[0][m] = 0;l[1][m] = 1;l[2][m] = 3; /* ZZZY */

386

m++; l[0][m] = 2;l[1][m] = 2;l[2][m] = 0; /* XXYY */

387

m++; l[0][m] = 2;l[1][m] = 0;l[2][m] = 2; /* XXZZ */

388

m++; l[0][m] = 0;l[1][m] = 2;l[2][m] = 2; /* YYZZ */

389

m++; l[0][m] = 2;l[1][m] = 1;l[2][m] = 1; /* XXYZ */

390

m++; l[0][m] = 1;l[1][m] = 2;l[2][m] = 1; /* YYXZ */

391

m++; l[0][m] = 1;l[1][m] = 1;l[2][m] = 2; /* ZZXY */

392

break;

393

default :

394

m=0;

395

for(l3=Type[GeomOrb[i].NumType].Ao[j].L;l3>=0;l3--)

396

for(l2=Type[GeomOrb[i].NumType].Ao[j].L-l3;l2>=0;l2--)

397

{

398

l1 = Type[GeomOrb[i].NumType].Ao[j].L-l2-l3;

399

l[0][m] = l1;

400

l[1][m] = l2;

401

l[2][m] = l3;

402

m++;

403

}

404

}

405

for(m=0;m<(L+1)*(L+2)/2;m++)

406

{

407

l1 = l[0][m];

408

l2 = l[1][m];

409

l3 = l[2][m];

410

k++;

411

AOrb[k].numberOfFunctions=Type[GeomOrb[i].NumType].Ao[j].N;

412

AOrb[k].NumCenter = i;

413

AOrb[k].Gtf =g_malloc(AOrb[k].numberOfFunctions*sizeof(GTF));

414

for(n=0;n<AOrb[k].numberOfFunctions;n++)

415

{

416

AOrb[k].Gtf[n].Ex = Type[GeomOrb[i].NumType].Ao[j].Ex[n];

417

AOrb[k].Gtf[n].Coef = Type[GeomOrb[i].NumType].Ao[j].Coef[n];

418

AOrb[k].Gtf[n].C[0] = GeomOrb[i].C[0];

419

AOrb[k].Gtf[n].C[1] = GeomOrb[i].C[1];

420

AOrb[k].Gtf[n].C[2] = GeomOrb[i].C[2];

421

AOrb[k].Gtf[n].l[0] = l1;

422

AOrb[k].Gtf[n].l[1] = l2;

423

AOrb[k].Gtf[n].l[2] = l3;

424

}

425

426

}

427

}

428

429

NOrb = NAOrb;

430

DefineAtomicNumOrb();

431

/* DefineNorb();*/

432

}

433

/********************************************************************************/

434

static gboolean read_basis_from_a_nbo_output_file(gchar *fileName)

435

{

436

static gchar t[BSIZE];

437

FILE *file;

438

gint nAtoms = 0, nShell = 0, nExp = 0;

439

gdouble* expo = NULL;

440

gdouble** coefs = NULL;

441

gint* numCenters = NULL;

442

gint* nOrbs = NULL;

443

gint** numTypes = NULL;

444

gint* iPointers = NULL;

445

gint* nGauss = NULL;

446

gint i;

447

gint j;

448

gint k;

449

gint is;

450

gint ie;

451

gint jj;

452

gint lmax = 0;

453

454

455

if ((!fileName) || (strcmp(fileName,"") == 0))

456

{

457

Message(_("Sorry No file selected\n"),_("Error"),TRUE);

458

return FALSE;

459

}

460

461

file = FOpen(fileName, "rb");

462

if(file == NULL)

463

{

464

gchar buffer[BSIZE];

465

sprintf(buffer,_("Sorry, I can not open '%s' file\n"),fileName);

466

Message(buffer,_("Error"),TRUE);

467

return FALSE;

468

}

469

if(!goToLine(file,"--------")) return FALSE;

470

if(!fgets(t,BSIZE,file)) return FALSE;

471

sscanf(t,"%d %d %d",&nAtoms,&nShell,&nExp);

472

if(nAtoms!=Ncenters || nAtoms <= 0 || nShell <= 0 || nExp <= 0) return FALSE;

473

if(!goToLine(file,"--------")) return FALSE;

474

if(!goToLine(file,"--------")) return FALSE;

475

476

numCenters = g_malloc(nShell*sizeof(gint));

477

nOrbs = g_malloc(nShell*sizeof(gint));

478

numTypes = g_malloc(nShell*sizeof(gint*));

479

for(j=0;j<nShell;j++) numTypes[j] = g_malloc(nShell*sizeof(gint));

480

iPointers = g_malloc(nShell*sizeof(gint));

481

nGauss = g_malloc(nShell*sizeof(gint));

482

483

lmax = 0;

484

for(is = 0; is<nShell; is++)

485

{

486

//fgets(t,BSIZE,file);

487

//printf("%s\n",t);

488

if(1!=fscanf(file,"%d",&numCenters[is])) break;

489

numCenters[is]--;

490

if(1!=fscanf(file,"%d",&nOrbs[is])) break;

491

if(1!=fscanf(file,"%d",&iPointers[is])) break;

492

if(1!=fscanf(file,"%d",&nGauss[is])) break;

493

for(k=0;k<nOrbs[is];k++)

494

{

495

if(1!=fscanf(file,"%d",&numTypes[is][k]))break;

496

gint l = numTypes[is][k]/100;

497

if(lmax<l) lmax = l;

498

}

499

if(k!=nOrbs[is]) break;

500

}

501

if(is!=nShell)

502

{

503

if(numCenters) g_free(numCenters);

504

if(nOrbs) g_free(nOrbs);

505

if(numTypes) for(j=0;j<nShell;j++) if(numTypes[j]) g_free(numTypes[j]);

506

if(numTypes) g_free(numTypes);

507

if(iPointers) g_free(iPointers);

508

if(nGauss) g_free(nGauss);

509

return FALSE;

510

}

511

if(!goToLine(file,"--------"))

512

{

513

if(numCenters) g_free(numCenters);

514

if(nOrbs) g_free(nOrbs);

515

if(numTypes) for(j=0;j<nShell;j++) if(numTypes[j]) g_free(numTypes[j]);

516

if(numTypes) g_free(numTypes);

517

if(iPointers) g_free(iPointers);

518

if(nGauss) g_free(nGauss);

519

return FALSE;

520

}

521

522

expo = g_malloc(nExp*sizeof(gdouble));

523

coefs = g_malloc((lmax+1)*sizeof(gdouble*));

524

for(i=0;i<=lmax;i++)

525

{

526

coefs[i] = g_malloc(nExp*sizeof(gdouble));

527

for(j=0;j<nExp;j++) coefs[i][j] = 0.0;

528

}

529

for(ie = 0; ie<nExp; ie++)

530

{

531

fscanf(file,"%lf",&expo[ie]);

532

}

533

if(!fgets(t,BSIZE,file))

534

{

535

if(numCenters) g_free(numCenters);

536

if(nOrbs) g_free(nOrbs);

537

if(numTypes) for(j=0;j<nShell;j++) if(numTypes[j]) g_free(numTypes[j]);

538

if(numTypes) g_free(numTypes);

539

if(iPointers) g_free(iPointers);

540

if(nGauss) g_free(nGauss);

541

if(expo) g_free(expo);

542

if(coefs)

543

{

544

for(i=0;i<=lmax;i++) if(coefs[i]) g_free(coefs[i]);

545

g_free(coefs);

546

}

547

return FALSE;

548

}

549

550

for(i=0;i<=lmax;i++)

551

{

552

for(ie = 0; ie<nExp; ie++)

553

if(1!=fscanf(file,"%lf",&coefs[i][ie])) break;

554

if(!fgets(t,BSIZE,file)) break; /* f orb is not always available */

555

}

556

for(i=0;i<Ncenters;i++)

557

{

558

Type[i].Norb = 0;

559

Type[i].Ao = NULL;

560

}

561

for(is = 0; is<nShell; is++)

562

{

563

i = numCenters[is];

564

Type[i].Norb++;

565

566

for(k=1;k<nOrbs[is];k++)

567

if(numTypes[is][k]/100 != numTypes[is][k-1]/100) Type[i].Norb++;

568

}

569

570

for(i=0;i<Ncenters;i++)

571

{

572

Type[i].Ao=g_malloc(Type[i].Norb*sizeof(AO));

573

for(j=0;j< Type[i].Norb;j++)

574

{

575

Type[i].Ao[j].Ex = NULL;

576

Type[i].Ao[j].Coef = NULL;

577

}

578

j = 0;

579

for(is = 0; is<nShell; is++)

580

{

581

gint ncont = nGauss[is];

582

if(i != numCenters[is]) continue;

583

for(k=0;k<nOrbs[is];k++)

584

{

585

gint l = numTypes[is][k]/100;

586

if(k>0 && numTypes[is][k]/100 == numTypes[is][k-1]/100) continue;

587

Type[i].Ao[j].L = l;

588

Type[i].Ao[j].N = ncont;

589

Type[i].Ao[j].Ex=g_malloc(Type[i].Ao[j].N*sizeof(gdouble));

590

Type[i].Ao[j].Coef=g_malloc(Type[i].Ao[j].N*sizeof(gdouble));

591

for(jj=0;jj<Type[i].Ao[j].N;jj++)

592

{

593

gint jjP = iPointers[is] - 1 + jj;

594

Type[i].Ao[j].Ex[jj] = expo[jjP];

595

Type[i].Ao[j].Coef[jj] = coefs[l][jjP];

596

}

597

j++;

598

}

599

}

600

601

}

602

/* free tables */

603

if(numCenters) g_free(numCenters);

604

if(nOrbs) g_free(nOrbs);

605

if(expo) g_free(expo);

606

if(coefs)

607

{

608

for(i=0;i<=lmax;i++) if(coefs[i]) g_free(coefs[i]);

609

g_free(coefs);

610

}

611

612

if(numTypes)

613

for(j=0;j<nShell;j++) if(numTypes[j]) g_free(numTypes[j]);

614

if(numTypes) g_free(numTypes);

615

if(iPointers) g_free(iPointers);

616

if(nGauss) g_free(nGauss);

617

618

fclose(file);

619

return TRUE;

620

}

621

/********************************************************************************/

622

/* typeobr = ALPHA or BETA */

623

static gboolean read_orbitals_in_nbo_file_alpha_or_beta(gchar *fileName,gint nAlpha, gint nBeta, gchar* typeOrb)

624

{

625

FILE *file;

626

gint i;

627

gint k;

628

gint j;

629

gdouble **CoefOrbitals;

630

gdouble *EnerOrbitals;

631

gchar **SymOrbitals;

632

gboolean om = FALSE;

633

gdouble dum;

634

635

if ((!fileName) || (strcmp(fileName,"") == 0))

636

{

637

Message(_("Sorry No file selected\n"),_("Error"),TRUE);

638

return FALSE;

639

}

640

641

file = FOpen(fileName, "rb");

642

if(file ==NULL)

643

{

644

gchar buffer[BSIZE];

645

sprintf(buffer,_("Sorry, I can not open '%s' file\n"),fileName);

646

Message(buffer,_("Error"),TRUE);

647

return FALSE;

648

}

649

{

650

gchar t[BSIZE];

651

fgets(t,BSIZE,file);

652

fgets(t,BSIZE,file);

653

if(strstr(t," MOs ")) om = TRUE;

654

}

655

656

if(!goToLine(file,"--------")) return FALSE;

657

if(!goToLine(file,typeOrb)) return FALSE;

658

659

660

CoefOrbitals = CreateTable2(NOrb);

661

EnerOrbitals = g_malloc(NOrb*sizeof(gdouble));

662

SymOrbitals = g_malloc(NOrb*sizeof(gchar*));

663

664

for(j=0;j<NOrb;j++)

665

{

666

EnerOrbitals[j]=0.0;

667

for(i=0;i<NOrb;i++)

668

{

669

if(1!=fscanf(file,"%lf",&dum))break;

670

if(om) CoefOrbitals[i][j] = dum;

671

else CoefOrbitals[j][i] = dum;

672

}

673

if(i!=NOrb)

674

{

675

for(k=j;k<NOrb;k++) SymOrbitals[k] = g_strdup("DELETED");

676

break;

677

}

678

SymOrbitals[j] = g_strdup("UNK");

679

}

680

681

printf("norb read=%d\n",j);

682

683

if(strstr(typeOrb,"ALPHA"))

684

{

685

CoefAlphaOrbitals = CoefOrbitals;

686

EnerAlphaOrbitals = EnerOrbitals;

687

SymAlphaOrbitals = SymOrbitals;

688

OccAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble));

689

for(i=0;i<nAlpha;i++) OccAlphaOrbitals[i] = 1.0;

690

for(i=nAlpha;i<NOrb;i++) OccAlphaOrbitals[i] = 0.0;

691

}

692

else{

693

CoefBetaOrbitals = CoefOrbitals;

694

EnerBetaOrbitals = EnerOrbitals;

695

OccBetaOrbitals = OccAlphaOrbitals;

696

SymBetaOrbitals = SymOrbitals;

697

NAlphaOcc = nAlpha;

698

NBetaOcc = nBeta;

699

NAlphaOrb = NOrb;

700

NBetaOrb = NOrb;

701

}

702

setTitle(file);

703

fclose(file);

704

705

return TRUE;

706

}

707

/********************************************************************************/

708

static gboolean read_orbitals_in_nbo_file_all(gchar *fileName,gint nAlpha, gint nBeta)

709

{

710

FILE *file;

711

gint i;

712

gint k;

713

gint j;

714

gdouble **CoefOrbitals;

715

gdouble *EnerOrbitals;

716

gchar **SymOrbitals;

717

gboolean om = FALSE;

718

gdouble dum;

719

720

if ((!fileName) || (strcmp(fileName,"") == 0))

721

{

722

Message(_("Sorry No file selected\n"),_("Error"),TRUE);

723

return FALSE;

724

}

725

726

file = FOpen(fileName, "rb");

727

if(file ==NULL)

728

{

729

gchar buffer[BSIZE];

730

sprintf(buffer,_("Sorry, I can not open '%s' file\n"),fileName);

731

Message(buffer,_("Error"),TRUE);

732

return FALSE;

733

}

734

{

735

gchar t[BSIZE];

736

fgets(t,BSIZE,file);

737

fgets(t,BSIZE,file);

738

if(strstr(t," MOs ")) om = TRUE;

739

}

740

if(!goToLine(file,"--------")) return FALSE;

741

742

743

CoefOrbitals = CreateTable2(NOrb);

744

EnerOrbitals = g_malloc(NOrb*sizeof(gdouble));

745

SymOrbitals = g_malloc(NOrb*sizeof(gchar*));

746

747

for(j=0;j<NOrb;j++)

748

{

749

EnerOrbitals[j]=0.0;

750

for(i=0;i<NOrb;i++)

751

{

752

if(1!=fscanf(file,"%lf",&dum))break;

753

if(om) CoefOrbitals[i][j] = dum;

754

else CoefOrbitals[j][i] = dum;

755

}

756

if(i!=NOrb)

757

{

758

for(k=j;k<NOrb;k++) SymOrbitals[k] = g_strdup("DELETED");

759

break;

760

}

761

SymOrbitals[j] = g_strdup("UNK");

762

}

763

764

printf("norb read=%d\n",j);

765

766

CoefAlphaOrbitals = CoefOrbitals;

767

EnerAlphaOrbitals = EnerOrbitals;

768

SymAlphaOrbitals = SymOrbitals;

769

OccAlphaOrbitals = g_malloc(NOrb*sizeof(gdouble));

770

nAlpha = nBeta;

771

for(i=0;i<nAlpha;i++) OccAlphaOrbitals[i] = 1.0;

772

for(i=nAlpha;i<NOrb;i++) OccAlphaOrbitals[i] = 0.0;

773

774

CoefBetaOrbitals = CoefOrbitals;

775

EnerBetaOrbitals = EnerOrbitals;

776

OccBetaOrbitals = OccAlphaOrbitals;

777

SymBetaOrbitals = SymOrbitals;

778

NAlphaOcc = nAlpha;

779

NBetaOcc = nBeta;

780

NAlphaOrb = NOrb;

781

NBetaOrb = NOrb;

782

setTitle(file);

783

fclose(file);

784

785

return TRUE;

786

}

787

/********************************************************************************/

788

static gboolean read_orbitals_in_nbo_file(gchar *fileName,gint nAlpha, gint nBeta)

789

{

790

if(read_orbitals_in_nbo_file_alpha_or_beta(fileName, nAlpha, nBeta, "ALPHA"))

791

{

792

return read_orbitals_in_nbo_file_alpha_or_beta(fileName, nAlpha, nBeta, "BETA");

793

}

794

else

795

return read_orbitals_in_nbo_file_all(fileName, nAlpha, nBeta);

796

797

return TRUE;

798

}

799

/********************************************************************************/

800

void read_nbo_orbitals(gchar* fileName)

801

{

802

gint typefile;

803

/* gint typebasis=1;*/ /* NBO print OM in cartezian presentation even ISPHER=0 or 1 or -1 */

804

gchar *t = NULL;

805

gint i;

806

gint nAlpha;

807

gint nBeta;

808

gint typebasis = 0;

809

gboolean Ok;

810

gchar* fileName31 = NULL;

811

812

813

typefile =get_type_file_orb(fileName);

814

if(typefile==GABEDIT_TYPEFILE_UNKNOWN) return;

815

816

817

if(typefile != GABEDIT_TYPEFILE_NBO)

818

{

819

gchar buffer[BSIZE];

820

sprintf(buffer,_("Sorry, I can not read this format from '%s' file\n"),fileName);

821

Message(buffer,_("Error"),TRUE);

822

return ;

823

}

824

fileName31 = g_strdup_printf("%s.31",get_suffix_name_file(fileName));

825

826

free_data_all();

827

t = get_name_file(fileName31);

828

set_status_label_info(_("File name"),t);

829

g_free(t);

830

set_status_label_info(_("File type"),"NBO");

831

set_status_label_info(_("Mol. Orb."),_("Reading"));

832

833

free_orbitals();

834

835

/* typebasis =get_type_basis_in_nbo_file(fileName);

836

if(typebasis == -1)

837

{

838

gchar buffer[BSIZE];

839

sprintf(buffer,

840

"Sorry, Gabedit does not support spherical basis with contaminant cartezian function\n\n"

841

"Use ISPHER=-1 or ISPHER=1 in CONTROL block"

842

);

843

Message(buffer,_("Error"),TRUE);

844

set_status_label_info(_("File name"),_("Nothing"));

845

set_status_label_info(_("File type"),_("Nothing"));

846

set_status_label_info(_("Mol. Orb."),_("Nothing"));

847

return;

848

}

849

850

851

if(!read_geomorb_nbo_file_geom(fileName31))

852

{

853

free_geometry();

854

set_status_label_info(_("File name"),_("Nothing"));

855

set_status_label_info(_("File type"),_("Nothing"));

856

set_status_label_info(_("Mol. Orb."),_("Nothing"));

857

return;

858

}

859

set_status_label_info(_("Geometry"),_("Ok"));

860

glarea_rafresh(GLArea); /* for geometry*/

861

init_atomic_orbitals();

862

if(!read_basis_from_a_nbo_output_file(fileName31))

863

{

864

gchar buffer[BSIZE];

865

sprintf(buffer,_("Sorry, I cannot read basis from '%s' file\n"),fileName31);

866

Message(buffer,_("Error"),TRUE);

867

if(GeomOrb)

868

{

869

init_atomic_orbitals();

870

for(i=0;i<Ncenters;i++) GeomOrb[i].Prop = prop_atom_get("H");

871

free_geometry();

872

}

873

set_status_label_info(_("File name"),_("Nothing"));

874

set_status_label_info(_("File type"),_("Nothing"));

875

set_status_label_info(_("Mol. Orb."),_("Nothing"));

876

return;

877

}

878

879

g_free(fileName31);

880

881

t = get_name_file(fileName);

882

set_status_label_info(_("File name"),t);

883

g_free(t);

884

set_status_label_info(_("Mol. Orb."),_("Reading"));

885

InitializeAll();

886

buildBondsOrb();

887

RebuildGeom = TRUE;

888

reset_grid_limits();

889

init_atomic_orbitals();

890

891

892

if(typebasis == 0)

893

{

894

DefineNBOSphericalBasis();

895

sphericalBasis = TRUE;

896

}

897

else

898

{

899

DefineNBOCartBasis();

900

sphericalBasis = FALSE;

901

}

902

903

904

printf("Not normalized basis\n");

905

PrintAllBasis();

906

907

/* NormaliseAllBasis();*/

908

NormaliseAllNoRadBasis();

909

910

printf("Normalized basis\n");

911

PrintAllBasis();

912

913

DefineNOccs();

914

915

nAlpha = NOrb;

916

nBeta = NOrb;

917

nAlpha = NAlphaOcc;

918

nBeta = NBetaOcc;

919

920

921

printf("Number of ALPHA occ = %d\n",nAlpha);

922

printf("Number of BETA occ = %d\n",nBeta);

923

printf("NOrb = %d\n",NOrb);

924

925

Ok = read_orbitals_in_nbo_file(fileName,nAlpha,nBeta);

926

927

if(Ok)

928

{

929

/*PrintAllOrb(CoefAlphaOrbitals);*/

930

set_status_label_info(_("Mol. Orb."),_("Ok"));

931

glarea_rafresh(GLArea); /* for geometry*/

932

NumSelOrb = NAlphaOcc-1;

933

create_list_orbitals();

934

}

935

else

936

{

937

free_orbitals();

938

set_status_label_info(_("File name"),_("Nothing"));

939

set_status_label_info(_("File type"),_("Nothing"));

940

set_status_label_info(_("Mol. Orb."),_("Nothing"));

941

}

942

943

}

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