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

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What is working! ε xc v xc f xc k xc LDA OK OK OK OK GGA OK OK OK NO HYB GGA OK OK OK NO mGGA TEST TEST TEST NO M. A. L. Marques <strong>Libxc</strong>
An example in C switch ( x c f a m i l y f r o m i d ( xc . f u n c t i o n a l ) ) { case XC FAMILY LDA : i f ( xc . f u n c t i o n a l == XC LDA X ) x c l d a x i n i t (& lda func , xc . nspin , 3 , 0 ) ; else x c l d a i n i t (& lda func , xc . f u n c t i o n a l , xc . nspin ) ; x c l d a v x c (& lda func , xc . rho , &xc . zk , xc . vrho ) ; xc lda end (& l d a f u n c ) ; break ; case XC FAMILY GGA : x c g g a i n i t (& gga func , xc . f u n c t i o n a l , xc . nspin ) ; xc gga vxc (& gga func , xc . rho , xc . sigma , &xc . zk , xc . vrho , xc . vsigma xc gga end (& gga func ) ; break ; d e f a u l t : f p r i n t f ( s t d e r r , "Functional ’%d’ not found\n" , xc . f u n c t i o n a l ) ; e x i t ( 1 ) ; } M. A. L. Marques <strong>Libxc</strong>
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 27: Libxc Written in C from scratch Bin
Page 31 and 32: The info structure typedef s t r u
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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