calculates where R_ is given by pos(1:3)
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) | :: | pos(:) | |||
real(kind=long), | intent(out) | :: | gradient(:,:,:) |