Improve h2o-vasp files

Author: alejandrogallo

.gitignore

@@ -0,0 +1,47 @@
+/h2o-vasp/gam/XDATCAR
+/h2o-vasp/gam/WAVEDER
+/h2o-vasp/gam/#run#
+/h2o-vasp/gam/CHG
+/h2o-vasp/gam/CHGCAR
+/h2o-vasp/gam/CONTCAR
+/h2o-vasp/gam/DOSCAR
+/h2o-vasp/gam/EIGENVAL
+/h2o-vasp/gam/FirstOrbL_0
+/h2o-vasp/gam/FirstOrbL_1
+/h2o-vasp/gam/IBZKPT
+/h2o-vasp/gam/INCAR
+/h2o-vasp/gam/OPTIC
+/h2o-vasp/gam/OSZICAR
+/h2o-vasp/gam/PCDAT
+/h2o-vasp/gam/POTCAR
+/h2o-vasp/gam/REPORT
+/h2o-vasp/gam/WAVECAR
+/h2o-vasp/gam/WAVECAR.GTO
+/h2o-vasp/gam/cc4s.in
+/h2o-vasp/gam/cc4s.out.yaml
+/h2o-vasp/gam/slurm-2609753.out
+/h2o-vasp/gam/slurm-2609755.out
+/h2o-vasp/gam/vasprun.xml
+/h2o-vasp/std/CHG
+/h2o-vasp/std/CHGCAR
+/h2o-vasp/std/CONTCAR
+/h2o-vasp/std/DOSCAR
+/h2o-vasp/std/EIGENVAL
+/h2o-vasp/std/FirstOrbL_0
+/h2o-vasp/std/FirstOrbL_1
+/h2o-vasp/std/IBZKPT
+/h2o-vasp/std/INCAR
+/h2o-vasp/std/OPTIC
+/h2o-vasp/std/OSZICAR
+/h2o-vasp/std/PCDAT
+/h2o-vasp/std/POTCAR
+/h2o-vasp/std/REPORT
+/h2o-vasp/std/WAVECAR
+/h2o-vasp/std/WAVECAR.GTO
+/h2o-vasp/std/WAVEDER
+/h2o-vasp/std/XDATCAR
+/h2o-vasp/std/cc4s.in
+/h2o-vasp/std/cc4s.out.yaml
+/h2o-vasp/std/dry-cc4s.out.yaml
+/h2o-vasp/std/slurm-2609753.out
+/h2o-vasp/std/vasprun.xml

h2o-vasp/README.org

@@ -0,0 +1,4 @@
+* This test case consists on the H2O Molecule calculated using VASP and Gaussian basis sets
+
+- For a single k-point at Γ using the =vasp_gam=  in [[file:gam/]]
+- For a single k-point at Γ using the =vasp_std= in [[file:std/]]

h2o-vasp/gam/AuxiliaryField.yaml

@@ -77,3 +77,95 @@ propertyIndices:
   - 0
   - 0
   - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0
+  - 0

h2o-vasp/gam/CoulombVertex.elements

@@ -2,7 +2,7 @@ version: 100
 type: Tensor
 scalarType: Complex64
 dimensions:
-- length:     70
+- length:    162
   type: AuxiliaryField
 - length:     11
   type: State

h2o-vasp/gam/CoulombVertex.yaml

@@ -4,7 +4,7 @@ scalarType: Complex64
 dimensions:
   - length:    895
     type: Momentum
-  - length:     70
+  - length:    162
     type: AuxiliaryField
 elements:
   type: IeeeBinaryFile

h2o-vasp/gam/CoulombVertexSingularVectors.elements

@@ -1,11 +1,11 @@
-  -35.7225967064909     
-  -18.3873080609556     
-  -14.8533188538227     
-  -12.6953719036204     
-   12.8995937679565     
-   21.4503201736983     
-   21.6513843976266     
-   22.9767264246763     
-   59.1898763225202     
-   81.5390948586956     
-   315.105324889975     
+  -35.7224620557091     
+  -18.3871607879640     
+  -14.8532255642852     
+  -12.6952664855024     
+   12.9004304123337     
+   21.4517878251231     
+   21.6514539958782     
+   22.9771947105906     
+   59.1933481073695     
+   81.5457559720870     
+   315.105841477804