MPQC 2.3.1
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Public Member Functions | |
GDIISOpt (const Ref< KeyVal > &) | |
GDIISOpt (StateIn &) | |
void | save_data_state (StateOut &) |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
void | init () |
Initialize the optimizer. | |
int | update () |
Take a step. | |
Protected Attributes | |
int | nsave |
int | diis_iter |
double | maxabs_gradient |
double | convergence_ |
double | accuracy_ |
RefSCVector * | coords_ |
RefSCVector * | grad_ |
RefSCVector * | error_ |
RefSymmSCMatrix | ihessian_ |
Ref< HessianUpdate > | update_ |
void sc::GDIISOpt::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::Optimize.
int sc::GDIISOpt::update | ( | ) | [virtual] |