making Hubbard works

GoHu

@@ -0,0 +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
+./bin/QuAcK

GoInt

@@ -1,17 +0,0 @@
-#! /bin/bash
-  
-set -e
-
-if [ $# -ne 2 ]
-then
-  echo "You need two arguments [Molecule] [Basis] !!" 
-fi
-
-if [ $# = 2 ]
-then
-  cp examples/molecule."$1"   input/molecule
-  cp examples/basis."$1"."$2" input/basis
-  cp examples/basis."$1"."$2" input/weight
-  ./bin/IntPak
-fi
-

GoSph

@@ -1,18 +0,0 @@
-#! /bin/bash
-
-if [ $# -ne 2 ]
-then
-  echo "You need two arguments [Number of electrons] [BasisSetSize] !!" 
-fi
-
-if [ $# = 2 ]
-then
-cp examples/molecule.Sph_"$1"  input/molecule
-cp examples/basis.Sph.Ylm"$2" input/basis
-cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat ~/Integrals/QuAcK_Sph/ERI.dat
-cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat ~/Integrals/QuAcK_Sph/Kin.dat
-cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat ~/Integrals/QuAcK_Sph/Nuc.dat
-cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat  ~/Integrals/QuAcK_Sph/Ov.dat
-./bin/QuAcK | tee sph.out
- ./extract_sph.sh sph.out 
-fi

basis/Hu

@@ -0,0 +1,6 @@
+1   1
+S   1   1.00
+1     1.0000000              1.0000000
+2   1
+S   1   1.00
+1     1.0000000              1.0000000

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-  F   F   T  F   
+  T   F   F  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD DCD CCSD CCSD(T) 
@@ -15,7 +15,7 @@
 # G0W0* evGW* qsGW*
   F    F    F
 # G0T0 evGT qsGT 
-  F    F    F
+  T    F    F
 # MCMP2
   F
 # * unrestricted version available

input/options

@@ -11,7 +11,7 @@
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 
          256   0.00001   T    5     T  0.0  F      F     T     F   F  
 # ACFDT: AC Kx  XBS
-         T  F   T
+         F  F   T
 # BSE: BSE dBSE dTDA evDyn
         T    F    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift

mol/Hu.xyz

@@ -0,0 +1,4 @@
+2
+
+H 0.0 0.0 0.0
+H 0.0 0.0 1.0