diff --git a/GoHu b/GoHu index deea76e..f4c7f4d 100755 --- a/GoHu +++ b/GoHu @@ -1,9 +1,9 @@ #! /bin/bash -cp mol/Hu input/molecule -cp basis/Hu input/basis -cp int/ERI.Hu.dat int/ERI.dat -cp int/Kin.Hu.dat int/Kin.dat -cp int/Nuc.Hu.dat int/Nuc.dat -cp int/Ov.Hu.dat int/Ov.dat +cp input/molecule.Hu input/molecule +cp input/basis.Hu input/basis +cp int/ERI.Hu.dat int/ERI.dat +cp int/Kin.Hu.dat int/Kin.dat +cp int/Nuc.Hu.dat int/Nuc.dat +cp int/Ov.Hu.dat int/Ov.dat ./bin/QuAcK diff --git a/basis/Hu b/basis/Hu deleted file mode 100644 index 08b05fc..0000000 --- a/basis/Hu +++ /dev/null @@ -1,6 +0,0 @@ -1 1 -S 1 1.00 -1 1.0000000 1.0000000 -2 1 -S 1 1.00 -1 1.0000000 1.0000000 diff --git a/input/basis.Hu b/input/basis.Hu new file mode 100644 index 0000000..bbcbbde --- /dev/null +++ b/input/basis.Hu @@ -0,0 +1,6 @@ +1 1 +S 1 + 1 1.0000000000e+00 1.0000000000e+00 +2 1 +S 1 + 1 1.0000000000e+00 1.0000000000e+00 diff --git a/input/molecule.Hu b/input/molecule.Hu new file mode 100644 index 0000000..17c73c7 --- /dev/null +++ b/input/molecule.Hu @@ -0,0 +1,5 @@ +# nAt nEla nElb nCore nRyd + 2 1 1 0 0 +# Znuc x y z + X 0.0000000000 0.0000000000 0.0000000000 + X 0.0000000000 0.0000000000 1.0000000000 diff --git a/mol/Hu.xyz b/mol/Hu.xyz deleted file mode 100644 index fe42126..0000000 --- a/mol/Hu.xyz +++ /dev/null @@ -1,4 +0,0 @@ -2 - -H 0.0 0.0 0.0 -H 0.0 0.0 1.0