MADNESS
0.10.1
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#include <madness/mra/mra.h>
#include <madness/mra/commandlineparser.h>
#include <madness/chem/ccpairfunction.h>
#include <madness/mra/QCCalculationParametersBase.h>
#include <algorithm>
#include <iomanip>
#include <iostream>
#include <madness/mra/macrotaskq.h>
#include "lowrankfunction.h"
Go to the source code of this file.
Namespaces | |
madness | |
File holds all helper structures necessary for the CC_Operator and CC2 class. | |
Typedefs | |
template<typename T , std::size_t NDIM> | |
using | madness::intermediateT = Pairs< Function< T, NDIM > > |
f12 and g12 intermediates of the form <f1|op|f2> (with op=f12 or op=g12) will be saved using the pair structure More... | |
Enumerations | |
enum | madness::CalcType { madness::CT_UNDEFINED , madness::CT_MP2 , madness::CT_MP3 , madness::CT_CC2 , madness::CT_LRCCS , madness::CT_LRCC2 , madness::CT_CISPD , madness::CT_ADC2 , madness::CT_TDHF , madness::CT_TEST } |
Calculation Types used by CC2. More... | |
enum | madness::CCState { madness::CCSTATE_UNDEFINED , madness::GROUND_STATE , madness::EXCITED_STATE } |
Type of Pairs used by CC_Pair2 class. More... | |
enum | madness::PotentialType { madness::POT_UNDEFINED , madness::POT_F3D_ , madness::POT_s3a_ , madness::POT_s3b_ , madness::POT_s3c_ , madness::POT_s5a_ , madness::POT_s5b_ , madness::POT_s5c_ , madness::POT_s2b_ , madness::POT_s2c_ , madness::POT_s4a_ , madness::POT_s4b_ , madness::POT_s4c_ , madness::POT_s6_ , madness::POT_ccs_ , madness::POT_cis_ , madness::POT_singles_ } |
CC2 Singles Potentials. More... | |
Functions | |
CalcType | madness::assign_calctype (const std::string name) |
Assigns enum to string. More... | |
std::string | madness::assign_name (const CalcType &inp) |
Assigns strings to enums for formated output. More... | |
std::string | madness::assign_name (const CCState &input) |
Assigns strings to enums for formated output. More... | |
std::string | madness::assign_name (const FuncType &inp) |
Assigns strings to enums for formated output. More... | |
std::string | madness::assign_name (const PotentialType &inp) |
Assigns strings to enums for formated output. More... | |
template<typename T , std::size_t NDIM> | |
std::shared_ptr< CCConvolutionOperator< T, NDIM > > | madness::CCConvolutionOperatorPtr (World &world, const OpType type, typename CCConvolutionOperator< T, NDIM >::Parameters param) |
template<typename T , std::size_t NDIM> | |
double | madness::size_of (const intermediateT< T, NDIM > &im) |
Returns the size of an intermediate. More... | |