Searched refs:_ncoords (Results 1 – 4 of 4) sorted by relevance
824 _ncoords = _mol.NumAtoms() * 3; in Setup()832 _gradientPtr = new double[_ncoords]; in Setup()880 _ncoords = _mol.NumAtoms() * 3; in Setup()888 _gradientPtr = new double[_ncoords]; in Setup()2774 _ncoords = _mol.NumAtoms() * 3; in SteepestDescentTakeNSteps()2880 _ncoords = _mol.NumAtoms() * 3; in ConjugateGradientsInitialize()2897 _grad1 = new double[_ncoords]; in ConjugateGradientsInitialize()2968 if (_ncoords != _mol.NumAtoms() * 3) in ConjugateGradientsTakeNSteps()3426 _ncoords = _mol.NumAtoms() * 3; in GenerateVelocities()3430 _velocityPtr = new double[_ncoords]; in GenerateVelocities()[all …]
50 Mapdesc::Mapdesc( long _type, int _israt, int _ncoords, Backend& b ) in Mapdesc() argument55 ncoords = _ncoords; in Mapdesc()56 hcoords = _ncoords + (_israt ? 0 : 1 ); in Mapdesc()57 inhcoords = _ncoords - (_israt ? 1 : 0 ); in Mapdesc()
512 for (unsigned int i = 0; i < _ncoords; ++i) in ClearGradients()544 unsigned int _ncoords; //!< Number of coordinates for conjugate gradients variable
4053 _ncoords = _mol.NumAtoms() * 3; in Validate()4054 _gradientPtr = new double[_ncoords]; in Validate()