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(git:b77b4be)
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(git:b77b4be)
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Contains routines for contraction without dgemms. PLEASE DO NOT MODIFY. \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. This file contains specific code up to g-functions. If you need more look at cp2k/tools/hfx_tools/contraction/. More...
Functions/Subroutines | |
| 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) |
| ... | |
Contains routines for contraction without dgemms. PLEASE DO NOT MODIFY. \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. This file contains specific code up to g-functions. If you need more look at cp2k/tools/hfx_tools/contraction/.
| 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 | ||
| ) |
...
| 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 | ... |
Definition at line 66 of file hfx_contraction_methods.F.
1.9.8