computes derivatives of J and K
$omp private(sh1,sh2,sh3,sh4,sh12,sh34,n1,n2,n3,n4,i,j,k,l,ij,kl,data1,data2,data3,data4,atom1,atom2,atom3,atom4,a1i,a1e,a2i,a2e,a3i,a3e,a4i,a4e,shls,res1,res2,res3,res4,bf1,bf2,bf3,bf4,imin,imax,jmin,jmax,ijmax,kmin,lmin,kmax,lmax,klmin,m1,m2,m3,m4,teintd,optip) copyin(data1,data2,data3,data4) $omp
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=long), | intent(in) | :: | env(:) | |||
| integer, | intent(in) | :: | atm(:,:) | |||
| integer, | intent(in) | :: | bas(:,:) | |||
| integer, | intent(in) | :: | first_bf_of_shell(:) | |||
| real(kind=long), | intent(in) | :: | d(:,:) | |||
| real(kind=long), | intent(out) | :: | jd(:,:,:) | |||
| real(kind=long), | intent(out) | :: | kd(:,:,:) | |||
| logical, | intent(in), | optional | :: | symmetricd | ||
| real(kind=long), | intent(in), | optional | :: | accuracy |