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Inline function in polynomials

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This commit is contained in:
Anthony Scemama 2020-11-07 16:32:23 +01:00
parent 03f46f7bb6
commit d50737687c
1 changed files with 38 additions and 14 deletions
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src/qmckl_ao.org
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@ -290,23 +290,46 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
do i=1,3 do i=1,3
Y(i) = X(i) - R(i) Y(i) = X(i) - R(i)
end do end do
pows(-2:-1,1:3) = 0.d0
pows(0,1:3) = 1.d0
lmax_array(1:3) = lmax lmax_array(1:3) = lmax
info = qmckl_ao_powers_f(context, 1_8, Y(1), (/lmax/), pows(1,1), size(pows,1,kind=8))
if (info /= 0) return
info = qmckl_ao_powers_f(context, 1_8, Y(2), (/lmax/), pows(1,2), size(pows,1,kind=8))
if (info /= 0) return
info = qmckl_ao_powers_f(context, 1_8, Y(3), (/lmax/), pows(1,3), size(pows,1,kind=8))
if (info /= 0) return
if (lmax == 0) then
VGL(1,1) = 1.d0
vgL(2:5,1) = 0.d0
l(1:3,1) = 0
n=1
else if (lmax > 0) then
pows(-2:0,1:3) = 1.d0
do i=1,lmax
pows(i,1) = pows(i-1,1) * Y(1)
pows(i,2) = pows(i-1,2) * Y(2)
pows(i,3) = pows(i-1,3) * Y(3)
end do
VGL(1,1) = 1.d0 VGL(1:5,1:4) = 0.d0
vgL(2:5,1) = 0.d0 l(1:3,1:4) = 0
l(1:3,1) = 0
n=1 VGL(1,1) = 1.d0
dd = 1.d0 vgl(1:5,2:4) = 0.d0
do d=1,lmax
l(1,2) = 1
vgl(1,2) = pows(1,1)
vgL(2,2) = 1.d0
l(2,3) = 1
vgl(1,3) = pows(1,2)
vgL(3,3) = 1.d0
l(3,4) = 1
vgl(1,4) = pows(1,3)
vgL(4,4) = 1.d0
n=4
endif
! l>=2
dd = 2.d0
do d=2,lmax
da = dd da = dd
do a=d,0,-1 do a=d,0,-1
db = dd-da db = dd-da
@ -314,6 +337,7 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
c = d - a - b c = d - a - b
dc = dd - da - db 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
l(3,n) = c l(3,n) = c