Psi4
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#include <v.h>
Public Member Functions | |
VBase (std::shared_ptr< SuperFunctional > functional, std::shared_ptr< BasisSet > primary, Options &options) | |
virtual | ~VBase () |
std::shared_ptr< BasisSet > | basis () const |
std::shared_ptr< SuperFunctional > | functional () const |
std::vector< std::shared_ptr < PointFunctions > > | properties () const |
std::shared_ptr< DFTGrid > | grid () const |
std::shared_ptr< BlockOPoints > | get_block (int block) |
size_t | nblocks () |
std::map< std::string, double > & | quadrature_values () |
void | build_collocation_cache (size_t memory) |
void | clear_collocation_cache () |
void | set_D (std::vector< SharedMatrix > Dvec) |
const std::vector< SharedMatrix > & | Dao () const |
void | set_grac_shift (double value) |
virtual void | compute_V (std::vector< SharedMatrix > ret) |
Throws by default. More... | |
virtual void | compute_Vx (std::vector< SharedMatrix > Dx, std::vector< SharedMatrix > ret) |
virtual SharedMatrix | compute_gradient () |
virtual SharedMatrix | compute_hessian () |
void | set_print (int print) |
void | set_debug (int debug) |
virtual void | initialize () |
virtual void | finalize () |
virtual void | print_header () const |
Static Public Member Functions | |
static std::shared_ptr< VBase > | build_V (std::shared_ptr< BasisSet > primary, std::shared_ptr< SuperFunctional > functional, Options &options, const std::string &type="RV") |
Protected Member Functions | |
void | prepare_vv10_cache (DFTGrid &nlgrid, SharedMatrix D, std::vector< std::map< std::string, SharedVector >> &vv10_cache, std::vector< std::shared_ptr< PointFunctions >> &nl_point_workers, int ansatz=1) |
double | vv10_nlc (SharedMatrix D, SharedMatrix ret) |
SharedMatrix | vv10_nlc_gradient (SharedMatrix D) |
void | common_init () |
Set things up. More... | |
Protected Attributes | |
int | debug_ |
Debug flag. More... | |
int | print_ |
Print flag. More... | |
int | num_threads_ |
Number of threads. More... | |
int | nbf_ |
Number of basis functions;. More... | |
double | v2_rho_cutoff_ |
Rho threshold for the second derivative;. More... | |
double | vv10_rho_cutoff_ |
VV10 interior kernel threshold. More... | |
Options & | options_ |
Options object, used to build grid. More... | |
std::shared_ptr< BasisSet > | primary_ |
Basis set used in the integration. More... | |
std::shared_ptr< SuperFunctional > | functional_ |
Desired superfunctional kernal. More... | |
std::vector< std::shared_ptr < SuperFunctional > > | functional_workers_ |
Desired superfunctional kernal. More... | |
std::vector< std::shared_ptr < PointFunctions > > | point_workers_ |
Point function computer (densities, gammas, basis values) More... | |
std::shared_ptr< DFTGrid > | grid_ |
Integration grid, built by KSPotential. More... | |
std::map< std::string, double > | quad_values_ |
Quadrature values obtained during integration. More... | |
std::unordered_map< size_t, std::map< std::string, SharedMatrix > > | cache_map_ |
int | cache_map_deriv_ |
SharedMatrix | AO2USO_ |
AO2USO matrix (if not C1) More... | |
SharedMatrix | USO2AO_ |
std::vector< SharedMatrix > | D_AO_ |
Vector of C1 D matrices (built by USO2AO) More... | |
bool | grac_initialized_ |
Class VBase
Class to compute KS-V matrices and K-matrix-vector products
psi::VBase::VBase | ( | std::shared_ptr< SuperFunctional > | functional, |
std::shared_ptr< BasisSet > | primary, | ||
Options & | options | ||
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void psi::VBase::build_collocation_cache | ( | size_t | memory | ) |
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Set things up.
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Reimplemented in psi::RV.
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std::shared_ptr< BlockOPoints > psi::VBase::get_block | ( | int | block | ) |
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size_t psi::VBase::nblocks | ( | ) |
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void psi::VBase::set_D | ( | std::vector< SharedMatrix > | Dvec | ) |
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void psi::VBase::set_grac_shift | ( | double | value | ) |
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AO2USO matrix (if not C1)
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Vector of C1 D matrices (built by USO2AO)
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Debug flag.
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Desired superfunctional kernal.
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Desired superfunctional kernal.
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Integration grid, built by KSPotential.
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Number of basis functions;.
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Number of threads.
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Point function computer (densities, gammas, basis values)
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Basis set used in the integration.
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Print flag.
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Quadrature values obtained during integration.
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Rho threshold for the second derivative;.
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VV10 interior kernel threshold.