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Optimizations in polynomials

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This commit is contained in:
Anthony Scemama 2020-10-28 19:28:27 +01:00
parent abc0e6b5ab
commit 8147ad22a7
2 changed files with 53 additions and 43 deletions
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5
TODO.org
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@ -10,3 +10,8 @@ qmckl_malloc, where the domain id is something obtained from the
context. context.
* TRANSA, TRANSB
* Performance info
* Benchmark interpolation of basis functions
* Complex numbers

29
src/qmckl_ao.org
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@ -261,6 +261,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
real*8 :: pows(-2:lmax,3) real*8 :: pows(-2:lmax,3)
integer, external :: qmckl_ao_powers_f integer, external :: qmckl_ao_powers_f
double precision :: xy, yz, xz double precision :: xy, yz, xz
double precision :: da, db, dc, dd
info = 0 info = 0
@ -300,11 +301,14 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
vgl(1:5,1:n) = 0.d0 vgl(1:5,1:n) = 0.d0
l(1:3,n) = 0 l(1:3,n) = 0
vgl(1,n) = 1.d0 vgl(1,n) = 1.d0
dd = 1.d0
do d=1,lmax do d=1,lmax
da = 0.d0
do a=0,d do a=0,d
do b=0,d db = 0.d0
do c=0,d do b=0,d-a
if (a+b+c == d) then c = d - a - b
dc = dd - da - db
n = n+1 n = n+1
l(1,n) = a l(1,n) = a
l(2,n) = b l(2,n) = b
@ -316,23 +320,24 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
vgl(1,n) = xy * pows(c,3) vgl(1,n) = xy * pows(c,3)
xy = dble(c) * xy xy = dc * xy
xz = dble(b) * xz xz = db * xz
yz = dble(a) * yz yz = da * yz
vgl(2,n) = pows(a-1,1) * yz vgl(2,n) = pows(a-1,1) * yz
vgl(3,n) = pows(b-1,2) * xz vgl(3,n) = pows(b-1,2) * xz
vgl(4,n) = pows(c-1,3) * xy vgl(4,n) = pows(c-1,3) * xy
vgl(5,n) = & vgl(5,n) = &
dble(a-1) * pows(a-2,1) * yz + & (da-1.d0) * pows(a-2,1) * yz + &
dble(b-1) * pows(b-2,2) * xz + & (db-1.d0) * pows(b-2,2) * xz + &
dble(c-1) * pows(c-2,3) * xy (dc-1.d0) * pows(c-2,3) * xy
exit
end if db = db + 1.d0
end do
end do end do
da = da + 1.d0
end do end do
dd = dd + 1.d0
end do end do
end function qmckl_ao_polynomial_vgl_f end function qmckl_ao_polynomial_vgl_f