MADNESS 0.10.1
Classes | Namespaces | Typedefs | Functions
SCF.h File Reference
#include <memory>
#include <madness/chem/molecular_functors.h>
#include <madness/mra/mra.h>
#include <madness/chem/CalculationParameters.h>
#include "madness/mra/commandlineparser.h"
#include <madness/chem/molecule.h>
#include <madness/chem/molecularbasis.h>
#include <madness/chem/corepotential.h>
#include <madness/chem/xcfunctional.h>
#include <madness/chem/potentialmanager.h>
#include <madness/chem/gth_pseudopotential.h>
#include <madness/chem/SCFOperators.h>
#include <madness/tensor/solvers.h>
#include <madness/tensor/distributed_matrix.h>
#include <madness/chem/pcm.h>
#include <madness/chem/QCPropertyInterface.h>
#include <madness/tensor/tensor_json.hpp>
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Classes

class  madness::DipoleFunctor
 A MADNESS functor to compute either x, y, or z. More...
 
struct  madness::lbcost< T, NDIM >
 
class  madness::MolecularEnergy
 
class  madness::MomentFunctor
 A MADNESS functor to compute the cartesian moment x^i * y^j * z^k (i, j, k integer and >= 0) More...
 
class  madness::SCF
 
class  madness::scf_data
 

Namespaces

namespace  madness
 Namespace for all elements and tools of MADNESS.
 

Typedefs

typedef Function< std::complex< double >, 3 > madness::complex_functionT
 
typedef Convolution1D< double_complexmadness::complex_operatorT
 
typedef std::vector< complex_functionTmadness::cvecfuncT
 
typedef DistributedMatrix< double > madness::distmatT
 
typedef SeparatedConvolution< double, 3 > madness::operatorT
 
typedef std::pair< vecfuncT, vecfuncTmadness::pairvecfuncT
 
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > > madness::pmapT
 
typedef std::shared_ptr< operatorTmadness::poperatorT
 
typedef std::vector< pairvecfuncTmadness::subspaceT
 

Functions

double madness::mask1 (double x)
 
static double madness::mask3 (const coordT &ruser)