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Anthony Scemama 2020-10-26 19:36:25 +01:00
parent d91cb765e3
commit a20394f636
1 changed files with 4 additions and 3 deletions
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src/qmckl_ao.org
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@ -299,9 +299,10 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
vgl(3,n) = dble(b) * pows(a ,1) * pows(b-1,2) * pows(c ,3) vgl(3,n) = dble(b) * pows(a ,1) * pows(b-1,2) * pows(c ,3)
vgl(4,n) = dble(c) * pows(a ,1) * pows(b ,2) * pows(c-1,3) vgl(4,n) = dble(c) * pows(a ,1) * pows(b ,2) * pows(c-1,3)
vgl(5,n) = dble(a) * dble(a-1) * pows(a-2,1) * pows(b ,2) * pows(c ,3) & vgl(5,n) = &
+ dble(b) * dble(b-1) * pows(a ,1) * pows(b-2,2) * pows(c ,3) & dble(a) * dble(a-1) * pows(a-2,1) * pows(b ,2) * pows(c ,3) + &
+ dble(c) * dble(c-1) * pows(a ,1) * pows(b ,2) * pows(c-2,3) dble(b) * dble(b-1) * pows(a ,1) * pows(b-2,2) * pows(c ,3) + &
dble(c) * dble(c-1) * pows(a ,1) * pows(b ,2) * pows(c-2,3)
exit exit
end if end if
end do end do