#include <functional.h>
Inheritance diagram for sc::StdDenFunctional:
Public Member Functions | |
StdDenFunctional (const Ref< KeyVal > &) | |
The name keyword is read from the input and is used to initialize the functional. | |
StdDenFunctional (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 | print (std::ostream &=ExEnv::out0()) const |
Print the object. | |
Protected Member Functions | |
void | init_arrays (int n) |
Protected Attributes | |
char * | name_ |
The table below lists the functional names and the equivalent functionals in other packages. The Name column gives the name as it is given in the input file (this is case sensitive). Functional names with non-alpha-numeric names should be given in double quotes. The description column gives the classes used to build up the functional and its coefficient, if it is other than one. The G98 column lists the equivalent functional in Gaussian 98 A.6. The NWChem column lists the equivalent functional in NWChem 3.3.1.
Name | Description | G98 | NWChem |
XALPHA | XalphaFunctional | XALPHA | |
HFS | SlaterXFunctional | HFS | slater |
HFB | Becke88XFunctional | HFB | becke88 |
HFG96 | G96XFunctional | ||
G96LYP | G96XFunctional +LYPCFunctional | G96LYP | |
BLYP | SlaterXFunctional +Becke88XFunctional +LYPCFunctional | BLYP | |
SVWN1 | SlaterXFunctional +VWN1LCFunctional | slater vwn_1 | |
SVWN1RPA | SlaterXFunctional +VWN1LCFunctional(1) | slater vwn_1_rpa | |
SVWN2 | SlaterXFunctional +VWN2LCFunctional | slater vwn_2 | |
SVWN3 | SlaterXFunctional +VWN2LCFunctional | slater vwn_3 | |
SVWN4 | SlaterXFunctional +VWN4LCFunctional | slater vwn_4 | |
SVWN5 | SlaterXFunctional +VWN5LCFunctional | SVWN5 | slater vwn_5 |
SPZ81 | SlaterXFunctional +PZ81LCFunctional | SPL | |
SPW92 | SlaterXFunctional +PW92LCFunctional | slater pw91lda | |
BP86 | SlaterXFunctional +Becke88XFunctional +P86CFunctional +PZ81LCFunctional | becke88 perdue86 | |
B3LYP | 0.2 HF-Exchange + 0.8 SlaterXFunctional + 0.72 Becke88XFunctional + 0.19 VWN1LCFunctional(1) + 0.81 LYPCFunctional | B3LYP | b3lyp |
B3PW91 | 0.2 HF-Exchange + 0.8 SlaterXFunctional + 0.72 Becke88XFunctional + 0.19 PW91CFunctional + 0.81 PW92LCFunctional | B3PW91 | |
B3P86 | 0.2 HF-Exchange + 0.8 SlaterXFunctional + 0.72 Becke88XFunctional + 0.19 P86CFunctional + 0.81 VWN1LCFunctional (1) | ||
PBE | PBEXFunctional +PBECFunctional | xpbe96 cpbe96 | |
PW91 | PW91XFunctional +PW91CFunctional | ||
mPW(PW91)PW91 | mPW91XFunctional(PW91) +PW91CFunctional | PW91PW91 | |
mPWPW91 | mPW91XFunctional(mPW91) +PW91CFunctional | ||
mPW1PW91 | 0.16 HF-Exchange + 0.84 mPW91XFunctional(mPW91) +PW91CFunctional |
|
The name
keyword is read from the input and is used to initialize the functional.
See the general StdDenFunctional description for a list of valid values for name
.
void sc::StdDenFunctional::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::SumDenFunctional.