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hfx_contraction_methods.F File Reference

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Modules

module  hfx_contraction_methods
 Contains routines for contraction without dgemms. \notes Contains specific routines for contraction. The compiler flag -D__MAX_CONTR defines the maximum angular momentum up to which specialized code will be used. Default setting is d-functions. Increasing -D__MAX_CONTR produces faster code but might overburden the optimization capabilities of some poor compilers. Templates are available up to l=10. The Fypp parameters lmax_specific and lmax_generic control the generated specialized routines and sparse cases in the generic routine; both default to 4 (g-functions). Fypp preserves compile-time dimensions and explicit sparse sums.

Macros

#define __MAX_CONTR   2

Functions/Subroutines

subroutine, public hfx_contraction_methods::contract (ncoa, ncob, ncoc, ncod, nsoa, nsob, nsoc, nsod, n_a, n_b, n_c, n_d, nl_a, nl_b, nl_c, nl_d, work, sphi_a, sphi_b, sphi_c, sphi_d, primitives, buffer1, buffer2)
 ...

Macro Definition Documentation

◆ __MAX_CONTR

#define __MAX_CONTR   2