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Optimizations in polynomials
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TODO.org
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TODO.org
@ -10,3 +10,8 @@ qmckl_malloc, where the domain id is something obtained from the
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context.
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* TRANSA, TRANSB
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* Performance info
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* Benchmark interpolation of basis functions
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* Complex numbers
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@ -85,9 +85,9 @@ MunitResult test_qmckl_ao() {
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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qmckl_exit_code qmckl_ao_powers(qmckl_context context,
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int64_t n,
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double *X, int32_t *LMAX,
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double *P, int64_t LDP);
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int64_t n,
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double *X, int32_t *LMAX,
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double *P, int64_t LDP);
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#+END_SRC
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*** Source
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@ -235,10 +235,10 @@ munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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*** Header
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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qmckl_exit_code qmckl_ao_polynomial_vgl(qmckl_context context,
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double *X, double *R,
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int32_t lmax, int64_t *n,
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int32_t *L, int64_t ldl,
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double *VGL, int64_t ldv);
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double *X, double *R,
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int32_t lmax, int64_t *n,
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int32_t *L, int64_t ldl,
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double *VGL, int64_t ldv);
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#+END_SRC
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*** Source
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@ -261,6 +261,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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real*8 :: pows(-2:lmax,3)
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integer, external :: qmckl_ao_powers_f
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double precision :: xy, yz, xz
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double precision :: da, db, dc, dd
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info = 0
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@ -300,39 +301,43 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
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vgl(1:5,1:n) = 0.d0
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l(1:3,n) = 0
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vgl(1,n) = 1.d0
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dd = 1.d0
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do d=1,lmax
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da = 0.d0
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do a=0,d
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do b=0,d
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do c=0,d
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if (a+b+c == d) then
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n = n+1
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l(1,n) = a
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l(2,n) = b
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l(3,n) = c
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db = 0.d0
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do b=0,d-a
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c = d - a - b
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dc = dd - da - db
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n = n+1
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l(1,n) = a
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l(2,n) = b
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l(3,n) = c
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xy = pows(a,1) * pows(b,2)
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yz = pows(b,2) * pows(c,3)
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xz = pows(a,1) * pows(c,3)
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xy = pows(a,1) * pows(b,2)
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yz = pows(b,2) * pows(c,3)
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xz = pows(a,1) * pows(c,3)
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vgl(1,n) = xy * pows(c,3)
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vgl(1,n) = xy * pows(c,3)
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xy = dble(c) * xy
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xz = dble(b) * xz
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yz = dble(a) * yz
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xy = dc * xy
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xz = db * xz
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yz = da * yz
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vgl(2,n) = pows(a-1,1) * yz
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vgl(3,n) = pows(b-1,2) * xz
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vgl(4,n) = pows(c-1,3) * xy
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vgl(2,n) = pows(a-1,1) * yz
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vgl(3,n) = pows(b-1,2) * xz
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vgl(4,n) = pows(c-1,3) * xy
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vgl(5,n) = &
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dble(a-1) * pows(a-2,1) * yz + &
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dble(b-1) * pows(b-2,2) * xz + &
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dble(c-1) * pows(c-2,3) * xy
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exit
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end if
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end do
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end do
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vgl(5,n) = &
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(da-1.d0) * pows(a-2,1) * yz + &
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(db-1.d0) * pows(b-2,2) * xz + &
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(dc-1.d0) * pows(c-2,3) * xy
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db = db + 1.d0
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end do
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da = da + 1.d0
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end do
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dd = dd + 1.d0
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end do
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end function qmckl_ao_polynomial_vgl_f
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