new functions in header
new functions in header

toxa81/sirius,electronic-structure/sirius,electronic-structure/sirius,toxa81/sirius,toxa81/sirius,electronic-structure/sirius,electronic-structure/sirius,toxa81/sirius,toxa81/sirius,electronic-structure/sirius,toxa81/sirius,electronic-structure/sirius,electronic-structure/sirius