diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index d2ce1ab2..1cbd3976 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -21,6 +21,21 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ] enddo enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ] + implicit none + BEGIN_DOC + ! Index of the shell to which the AO corresponds + END_DOC + integer :: i, j, k, n + k=1 + do i=1,shell_num + ao_first_of_shell(i) = k + n = shell_ang_mom(i)+1 + k = k+(n*(n+1))/2 + enddo + END_PROVIDER BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ] diff --git a/src/basis/EZFIO.cfg b/src/basis/EZFIO.cfg index 7f2ede4c..a6df8e7a 100644 --- a/src/basis/EZFIO.cfg +++ b/src/basis/EZFIO.cfg @@ -39,7 +39,7 @@ interface: ezfio, provider [shell_prim_index] type: integer -doc: Max number of primitives in a shell +doc: Index of the first primitive of the shell size: (basis.shell_num) interface: ezfio, provider