Libxc - a library of exchange and correlation functionals - TDDFT.org

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Another example in Fortran program l x c t e s t use l i b x c i m p l i c i t none r e a l ( 8 ) : : rho , e c , v c TYPE( xc func ) : : x c c f u n c TYPE( x c i n f o ) : : x c c i n f o CALL x c f 9 0 l d a i n i t ( xc c func , x c c i n f o , & XC LDA C VWN, XC UNPOLARIZED) CALL x c f 9 0 l d a v x c ( xc c func , rho , e c , v c ) CALL x c f 9 0 l d a e n d ( x c c f u n c ) end program l x c t e s t M. A. L. Marques Libxc
The info structure typedef s t r u c t { i n t number ; / ∗ i n d e n t i f i e r number ∗ / i n t kind ; / ∗ XC EXCHANGE or XC CORRELATION ∗ / char ∗name ; / ∗ name of the f u n c t i o n a l , e . g . ”PBE” ∗ / i n t f a m i l y ; / ∗ type of the f u n c t i o n a l , e . g . XC FAMILY GGA ∗ / char ∗ r e f s ; / ∗ references ∗ / i n t provides ; / ∗ e . g . XC PROVIDES EXC | XC PROVIDES VXC ∗ / . . . } x c f u n c i n f o t y p e ; This is an example on how you can use it: xc gga type b88 ; x c g g a i n i t (&b88 , XC GGA X B88 , XC UNPOLARIZED ) ; p r i n t f ( "The functional ’%s’ is defined in the reference(s):\n%s" , b88 . i n f o −>name , b88 . i n f o −>r e f s ) ; xc gga end (&b88 ) ; M. A. L. Marques Libxc
Page 1 and 2: Libxc a library of exchange and cor
Page 3 and 4: Why the need for libxc The xc funct
Page 9 and 10: Kohn-Sham equations The main equati
Page 11 and 12: Jacob’s ladder Local density appr
Page 13 and 14: Jacob’s ladder Local density appr
Page 15 and 16: What do we need - I The energy is u
Page 17 and 18: What do we need - II For response p
Page 19 and 20: Libxc Written in C from scratch Bin
Page 29: An example in C switch ( x c f a m
Page 33 and 34: The future More functionals! More d
Page 35: Where to find us! http://www.tddft.

Libxc - a library of exchange and correlation functionals - TDDFT.org

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