Photoemission PR

.github/workflows/main.yml

@@ -18,9 +18,9 @@ jobs:
   pre-commit:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
-      - uses: actions/setup-python@v2
-      - uses: pre-commit/action@v2.0.0
+    - uses: actions/checkout@v6
+    - uses: actions/setup-python@v6
+    - uses: pre-commit/action@v3.0.1
 
 
   build:
@@ -30,9 +30,9 @@ jobs:
     # Steps represent a sequence of tasks that will be executed as part of the job
     steps:
       # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v6
       - name: setup python
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v6
         with:
           python-version: 3.11.7
       - name: install dependencies
@@ -50,11 +50,13 @@ jobs:
             matplotlib  \
       - name: build
         run:  |
-          cd optados 
-          make 
+          cd optados
           make tools
+          make
+          sed -i '0,/.*COMMS_ARCH :=.*/s//COMMS_ARCH :=  mpi/' make.system
+          make
       - name: run tests
         run: |
           cd optados/test-suite
-          ./run_tests -v --category=default 
+          ./run_tests -v --category=default
 

optados/Makefile

@@ -41,6 +41,7 @@ veryclean:
 	cd ./documents && $(MAKE) veryclean
 	cd ./python &&  $(MAKE) veryclean
 	cd ./test-suite && $(PYTHON_VER) clean_tests -i
+	cd ./ford && $(MAKE) veryclean
 
 dist: optados-$(VER).tar.gz
 

optados/documents/bib.bib

@@ -2,7 +2,7 @@
 % Van Hove Singularities
 @Article{vanHove:PR:1953,
   author = 	 {{Van Hove}, J.},
-  title = 	 {},
+  title = 	 {The Occurrence of Singularities in the Elastic Frequency Distribution of a Crystal},
   journal = 	 {Phys. Rev.},
   year = 	 1953,
   volume =	 89,
@@ -13,6 +13,7 @@ @Article{vanHove:PR:1953
 % Linear Tetrahedron Interpolative
 @Article{lehmann:PSS:1972,
   author = 	 {Lehmann, G. and Taut, M.},
+  title = {On the Numerical Calculation of the Density of States and Related Properties},
   journal = 	 {Phys. Stat. Sol. (b)},
   year = 	 1972,
   volume =	 54,
@@ -22,7 +23,7 @@ @Article{lehmann:PSS:1972
 % Quadratic Interpolative %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 @Article{boon:JPC:1986,
   author = 	 {Boon, M. and Methfessel, M. and Mueller, F.},
-  title = 	 {},
+  title = 	 {Singular integrals over the Brillouin zone: the analytic-quadratic method for the density of states},
   journal = 	 {J. Phys. C},
   year = 	 1986,
   volume =	 19,
@@ -31,7 +32,7 @@ @Article{boon:JPC:1986
 
 @Article{methfessel:JPC:1983,
   author = 	 {Methfessel, M. and Boon, M. and Mueller, F.},
-  title = 	 {},
+  title = 	 {Analytic-quadratic method of calculating the density of states},
   journal = 	 {J. Phys. C},
   year = 	 1983,
   volume =	 16,
@@ -40,7 +41,7 @@ @Article{methfessel:JPC:1983
 
 @Article{methfessel:JPC:1987,
   author = 	 {Methfessel, M. and Boon, M. and Mueller, F.},
-  title = 	 {},
+  title = 	 {Singular integrals over the Brillouin zone: inclusion of k-dependent matrix elements},
   journal = 	 {J. Phys. C},
   year = 	 1987,
   volume =	 20,
@@ -52,7 +53,7 @@ @Article{methfessel:JPC:1987
 % Linear Extrapolative
 @Article{muller:PRB:1984,
   author = 	 {J.~E. M\"uller and J.~W. Wilkins},
-  title = 	 {},
+  title = 	 {Band-structure approach to the x-ray spectra of metals},
   journal = 	 {Phys. Rev. B},
   year = 	 1984,
   volume =	 8,
@@ -63,6 +64,7 @@ @Article{muller:PRB:1984
 @Article{pickard:PRB:1999,
   author = 	 {Pickard, C. J. and Payne, M. C.},
   journal =      {Phys. Rev. B},
+  title = {Extrapolative approaches to Brillouin-zone integration},
   volume =       59,
   number =       7,
   pages =         4685,
@@ -72,6 +74,8 @@ @Article{pickard:PRB:1999
 % 2nd O k.p.
 @Article{pickard:PRB:2000,
   author = 	 {Pickard, C. J. and Payne, M. C.},
+  title = {Second-order $k\cdotp$
+perturbation theory with Vanderbilt pseudopotentials and plane waves},
   journal =      {Phys. Rev. B},
   volume =       62,
   number =       7,
@@ -82,6 +86,7 @@ @Article{pickard:PRB:2000
 % Adaptive smearing
 @Article{yates:PRB:2007,
   author = 	 {Yates, J. R. and Wang, X. and Vanderbilt, D. and Souza I.},
+  title = {Spectral and Fermi surface properties from Wannier interpolation},
   journal =      {Phys. Rev. B},
   volume =       75,
   pages =         195121,
@@ -91,6 +96,7 @@ @Article{yates:PRB:2007
 % Population Analysis (For PDOS)
 @Article{segall:MP:1996,
   author = 	 {Segall, M. D. and Pickard, C. J. and Shah, R. and Payne, M. C. },
+  title = {Population analysis in plane wave electronic structure calculations},
   journal =      {Mol. Phys.},
   volume =       89,
   number =       2,
@@ -102,6 +108,7 @@ @Article{segall:MP:1996
 % MP Grid
 @Article{monkhorst:PRB:1976,
   author = 	 {H.J. Monkhorst and J.D. Pack},
+  title = {Special points for Brillouin-zone integrations},
   journal = 	 {Phys. Rev. B},
   year = 	 1976,
   volume =	 13,
@@ -111,6 +118,7 @@ @Article{monkhorst:PRB:1976
 % Mulit-B integration
 @Article{morris:PRB:2008,
   author = 	 {Morris, A.~J. and Pickard, C.~J. and Needs, R.~J.},
+  title = {Hydrogen/silicon complexes in silicon from computational searches},
   journal = 	 {Phys. Rev. B},
   year = 	 2008,
   volume =	 78,
@@ -119,6 +127,7 @@ @Article{morris:PRB:2008
 
 @Article{rajagopal:PRL:1994,
   author = 	 {Rajagopal, G. and Needs, R.~J. and Kenny, S. and Foulkes, W.~M.~C. and James, A.},
+  title = {Quantum Monte Carlo calculations for solids using special k points methods},
   journal = 	 {Phys. Rev. Lett.},
   year = 	 1994,
   volume =	 73,
@@ -128,7 +137,7 @@ @Article{rajagopal:PRL:1994
 
 @Article{blochl:PRB:1994,
   author = 	 {P. E. Bl\"ochl and O. Jepsen and O. K. Andersen},
-  title = 	 {},
+  title = 	 {Improved tetrahedron method for Brillouin-zone integrations},
   journal = 	 {Phys. Rev. B},
   year = 	 1994,
   volume =	 49,
@@ -138,6 +147,7 @@ @Article{blochl:PRB:1994
 
 @Article{morris:prb:2013,
   author = {A.~J. Morris and R.~J. Needs and E. Salger and C.~P. Grey and C.~J. Pickard},
+  title = {Lithiation of silicon via lithium Zintl-defect complexes},
   journal = {Phys. Rev. B},
   year = 2013,
   volume = {87},
@@ -146,6 +156,7 @@ @Article{morris:prb:2013
 
 @Article{yazyev:PRB:2002,
   author = {Oleg V. Yazyev and Konstantin N. Kudin and Gustavo E. Scuseria},
+  title = {Efficient algorithm for band connectivity resolution},
   journal = {Phys. Rev. B},
   year = 2002,
   volume = {65},
@@ -164,6 +175,7 @@ @Misc{refson:o2b
 
 @Article{nicholls,
   author = 	 {R.J. Nicholls and A.T. Murdock and J. Tsang and J. Britton and T.J. Pennycook and A. Koos and P.D. Nellist and N. Grobert and J.R. Yates},
+  title = {Probing the bonding in nitrogen-doped graphene using electron energy loss spectroscopy},
   journal = 	 {ACS Nano},
   year = 	 2013,
   volume =	 7,
@@ -186,6 +198,7 @@ @Book{egerton
 
 @Article{draxl,
   author = 	 {C. Ambrosch-Draxl and J.O. Sofo},
+  title = {Linear optical properties of solids within the full-potential linearized augmented planewave method},
   journal = 	 {Comput. Phys. Commun.},
   year = 	 2006,
   volume =	 175,
@@ -195,10 +208,9 @@ @Article{draxl
 % E. W. Tait, L. E. Ratcliff, M. C. Payne, P. D. Haynes and N. D. M. Hine, J. Phys: Condens Matter, (2016).
 @Article{tait:JPCM:2016,
   author = 	 {E. W. Tait and L. E. Ratcliff and M. C. Payne and P. D. Haynes and N. D. M. Hine},
+  title = {Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory},
   journal = 	 {J. Phys: Condens Matter},
   year = 	 2016,
-  volume =	 in,
-  pages =	 press
 }
 
 @article{mizoguchi,
@@ -218,6 +230,30 @@ @article{mizoguchi
 
 %%%%%%%%% All the ones above here I know are necessary. AJM
 
+@article{Forbes2007,
+   author = {Forbes, Richard G. and Deane, Jonathan H. B.},
+   title = {Reformulation of the standard theory of Fowler–Nordheim tunnelling and cold field electron emission},
+   journal = {Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences},
+   volume = {463},
+   number = {2087},
+   pages = {2907-2927},
+   ISSN = {1364-5021},
+   DOI = {10.1098/rspa.2007.0030},
+   url = {https://dx.doi.org/10.1098/rspa.2007.0030},
+   year = {2007},
+   type = {Journal Article}
+}
 
-
-
+@article{Nordheim1928,
+   author = {Nordheim, L. W.},
+   title = {The effect of the image force on the emission and reflexion of electrons by metals},
+   journal = {Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character},
+   volume = {121},
+   number = {788},
+   pages = {626-639},
+   ISSN = {0950-1207},
+   DOI = {10.1098/rspa.1928.0222},
+   url = {https://dx.doi.org/10.1098/rspa.1928.0222},
+   year = {1928},
+   type = {Journal Article}
+}