Use of COMPLEX data and use of BLAS
Posted: Mon Dec 04, 2017 4:49 pm
Hi everyone,
I'm back to development. Currently I'm putting the finishing touches on implementing nuclear magnetic dipoles--they are input with nucdipmom(3,natom) input variable, and then the Hamiltonian is modified to include them (in PAW, both on-site terms and the bare A.p term). Two questions arise:
1) Our coding rules forbid use of COMPLEX data types--why? Is this rule still necessary?
2) Our coding rules also discourage the use of BLAS, seemingly more for readability than anything else. But the A.p nuclear dipole Hamiltonian in reciprocal space is an npw_k x npw_k matrix at each k point (Hermitian, so storable as one triangle only) and its application to the wavefunction at k is tailor-made for a call to ZHPMV, which with MKL is much faster than any other approach (I've coded about 4 different methods).
so--overall, can I use COMPLEX and BLAS in this case? Or, if not, why not?
thanks,
Joe
I'm back to development. Currently I'm putting the finishing touches on implementing nuclear magnetic dipoles--they are input with nucdipmom(3,natom) input variable, and then the Hamiltonian is modified to include them (in PAW, both on-site terms and the bare A.p term). Two questions arise:
1) Our coding rules forbid use of COMPLEX data types--why? Is this rule still necessary?
2) Our coding rules also discourage the use of BLAS, seemingly more for readability than anything else. But the A.p nuclear dipole Hamiltonian in reciprocal space is an npw_k x npw_k matrix at each k point (Hermitian, so storable as one triangle only) and its application to the wavefunction at k is tailor-made for a call to ZHPMV, which with MKL is much faster than any other approach (I've coded about 4 different methods).
so--overall, can I use COMPLEX and BLAS in this case? Or, if not, why not?
thanks,
Joe
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