| sc::StdDenFunctional(3) | MPQC | sc::StdDenFunctional(3) |
sc::StdDenFunctional - The StdDenFunctional class is used to construct the standard density functionals.
#include <functional.h>
Inherits sc::SumDenFunctional.
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.
void init_arrays (int n)
char * name_
The StdDenFunctional class is used to construct the standard density functionals.
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
SVWN1RPASlaterXFunctional +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
B3LYP b3lyp B3PW91 0.2 HF-Exchange
B3PW91
B3P86 0.2 HF-Exchange
PBE PBEXFunctional +PBECFunctional xpbe96 cpbe96 PW91
PW91XFunctional +PW91CFunctional
mPW(PW91)PW91 mPW91XFunctional(PW91) +PW91CFunctional PW91PW91
mPWPW91 mPW91XFunctional(mPW91) +PW91CFunctional
mPW1PW910.16 HF-Exchange
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.
Print the object.
Reimplemented from sc::SumDenFunctional.
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.
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| Fri Dec 2 2022 | Version 2.3.1 |