constructs Gaussian basis set
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(atom_set), | intent(in) | :: | a(:) | |||
real(kind=long), | intent(inout), | allocatable | :: | env(:) | ||
integer, | intent(inout), | allocatable | :: | atm(:,:) | ||
integer, | intent(inout), | allocatable | :: | bas(:,:) | ||
character(len=*), | intent(in) | :: | filename | |||
character(len=*), | intent(in), | optional | :: | filename2 | ||
integer, | intent(out), | optional, | allocatable | :: | shellinset(:) |