Contains routines for contraction without dgemms. PLEASE DO NOT MODIFY. 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. This file contains specific code up to g-functions. If you need more look at cp2k/tools/hfx_tools/contraction/. More...
Functions | |
| subroutine, public | 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) |
Detailed Description
Contains routines for contraction without dgemms. PLEASE DO NOT MODIFY. 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. This file contains specific code up to g-functions. If you need more look at cp2k/tools/hfx_tools/contraction/.
- History
- 07.2009 created [Manuel Guidon]
Function Documentation
| subroutine,public hfx_contraction_methods::contract | ( | INTEGER,intent(in) | ncoa, |
| INTEGER,intent(in) | ncob, | ||
| INTEGER,intent(in) | ncoc, | ||
| INTEGER,intent(in) | ncod, | ||
| INTEGER,intent(in) | nsoa, | ||
| INTEGER,intent(in) | nsob, | ||
| INTEGER,intent(in) | nsoc, | ||
| INTEGER,intent(in) | nsod, | ||
| INTEGER,intent(in) | n_a, | ||
| INTEGER,intent(in) | n_b, | ||
| INTEGER,intent(in) | n_c, | ||
| INTEGER,intent(in) | n_d, | ||
| INTEGER,intent(in) | nl_a, | ||
| INTEGER,intent(in) | nl_b, | ||
| INTEGER,intent(in) | nl_c, | ||
| INTEGER,intent(in) | nl_d, | ||
| REAL(dp),dimension(ncoa*ncob* ncoc* ncod),intent(in) | work, | ||
| REAL(dp),dimension(ncoa,nsoa*nl_a),intent(in) | sphi_a, | ||
| REAL(dp),dimension(ncob,nsob*nl_b),intent(in) | sphi_b, | ||
| REAL(dp),dimension(ncoc,nsoc*nl_c),intent(in) | sphi_c, | ||
| REAL(dp),dimension(ncod,nsod*nl_d),intent(in) | sphi_d, | ||
| REAL(dp),dimension(nsoa*nl_a, nsob*nl_b,nsoc*nl_c,nsod*nl_d) | primitives, | ||
| REAL(dp),dimension(ncoa*ncob*ncoc*ncod) | buffer1, | ||
| REAL(dp),dimension(ncoa*ncob*ncoc*ncod) | buffer2 | ||
| ) |
Definition at line 39 of file hfx_contraction_methods.f90.
Referenced by hfx_libint_interface::evaluate_deriv_eri(), and hfx_libint_interface::evaluate_eri().
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