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@v3
+    - uses: actions/setup-python@v3
+    - uses: pre-commit/action@v3.0.1
 
 
   build:
@@ -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

@@ -197,8 +197,6 @@ @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},
   journal = 	 {J. Phys: Condens Matter},
   year = 	 2016,
-  volume =	 in,
-  pages =	 press
 }
 
 @article{mizoguchi,
@@ -218,6 +216,30 @@ @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}
+}

optados/examples/Photoemission/Cu/Cu.cell

@@ -0,0 +1,30 @@
+%BLOCK LATTICE_CART
+2.519427   0.000000   0.000000
+0.000000   2.519427   0.000000
+0.000000   0.000000  56.690974
+%ENDBLOCK LATTICE_CART
+
+%BLOCK positions_frac
+   Cu               1.000000000000000       0.000000000000000       0.7342111
+   Cu               0.500000000000000       0.500000000000000       0.7037479
+   Cu               1.000000000000000       0.000000000000000       0.6722799
+   Cu               0.500000000000000       0.500000000000000       0.6408783
+   Cu               1.000000000000000       0.000000000000000       0.6095275
+   Cu               0.500000000000000       0.500000000000000       0.5782989
+   Cu               1.000000000000000       0.000000000000000       0.5468815
+   Cu               0.500000000000000       0.500000000000000       0.5155263
+   Cu               1.000000000000000       0.000000000000000       0.4840233
+   Cu               0.500000000000000       0.500000000000000       0.4526469
+   Cu               1.000000000000000       0.000000000000000       0.4211834
+   Cu               0.500000000000000       0.500000000000000       0.3899178
+   Cu               1.000000000000000       0.000000000000000       0.3585429
+   Cu               0.500000000000000       0.500000000000000       0.3271308
+   Cu               1.000000000000000       0.000000000000000       0.2956534
+   Cu               0.500000000000000       0.500000000000000       0.2651847
+%ENDBLOCK positions_frac
+
+SYMMETRY_GENERATE
+SNAP_TO_SYMMETRY: TRUE
+FIX_ALL_CELL: TRUE
+KPOINT_MP_GRID: 9 9 1
+SPECTRAL_KPOINT_MP_GRID: 27 27 1

optados/examples/Photoemission/Cu/Cu.odi

@@ -0,0 +1,23 @@
+task : photoemission
+JDOS_SPACING : 0.01
+BROADENING : adaptive
+adaptive_smearing : 0.4
+OPTICS_GEOM : unpolar
+optics_qdir : 1 1 0
+
+photo_model : 3step
+photo_photon_energy : 5.0
+# If the task is set to photo_photon_sweep these can be used instead of photo_photon_energy
+#photo_photon_min : 4.5
+#photo_photon_max : 8.0
+photo_work_function : 4.54683
+photo_slab_min : 13.41798
+photo_slab_max : 43.27299
+photo_elec_field : 0.00
+photo_imfp_value : 5.3
+photo_momentum : crystal
+photo_temperature : 300
+# For photo_momentum = gkgrid this must be set to 49
+photo_gk_max_vectors : 1 
+
+iprint : 1

optados/examples/Photoemission/Cu/Cu.param

@@ -0,0 +1,25 @@
+TASK: SPECTRAL
+SPECTRAL_TASK: PHOTOOPTICS
+XC_FUNCTIONAL: PBEsol
+PERC_EXTRA_BANDS: 50
+ELEC_ENERGY_TOL: 1e-07 eV
+MAX_SCF_CYCLES: 1000
+GEOM_MAX_ITER : 100
+
+CUT_OFF_ENERGY: 566 eV
+MIXING_SCHEME: Pulay
+OPT_STRATEGY: Speed
+SPIN_POLARIZED: FALSE
+
+SMEARING_WIDTH: 300.0 K
+NUM_DUMP_CYCLES: 0
+
+FINE_GRID_SCALE: 3.0
+GRID_SCALE: 2.0
+
+IPRINT : 1
+
+WRITE_FORMATTED_POTENTIAL : TRUE
+WRITE_FORMATTED_DENSITY : TRUE
+PDOS_CALCULATE_WEIGHTS : TRUE
+

optados/ford/project.md

@@ -11,7 +11,9 @@ sort: permission-alpha
 source: true
 coloured_edges: true
 graph: true
+display: public
+        #private
 
 For high quality theoretical DOS, Projected-DOS, Joint-DOS, Optics and core-loss spectroscopy.
 
-A collaboration between the Departments of Materials at the Unvieristies of Birmimgham, Oxford and Cambridge.
+A collaboration between the Departments of Materials at the Universities of Birmimgham, Oxford and Cambridge.

optados/make.system

@@ -2,7 +2,7 @@
 SYSTEM := gfortran
 
 # fast / debug
-BUILD := debug 
+BUILD := fast
 
 # serial / mpi
 COMMS_ARCH :=  serial
@@ -17,7 +17,7 @@ PREFIX := $(strip $(PREFIX))
 
 EXE_SUFFIX := .x86_64
 #-------------------------------------------
-# T H I N G S   Y O U   M I G H T  W A N T  
+# T H I N G S   Y O U   M I G H T  W A N T
 # T O   F I D D L E   W I T H
 
 export PYTHON_VER := python3
@@ -34,27 +34,27 @@ endif
 
 ifeq ($(SYSTEM), gfortran)
    F90_SERIAL= gfortran
-   F90_PARALLEL= mpif90 
+   F90_PARALLEL= mpif90
    FFLAGS= -fconvert=big-endian -fPIC
-   FFLAGS_PARALLEL=  -DMPI
+   FFLAGS_PARALLEL=  -DMPI -fallow-argument-mismatch
    FFLAGS_FAST= -O3
-   FFLAGS_DEBUG= -O0  -g -fcheck=all 
+   FFLAGS_DEBUG= -O0  -g -fcheck=all
    EXTENSION=.gfortran
 endif
 
 ifeq ($(SYSTEM), nag)
    F90_SERIAL= nagfor
    F90_PARALLEL= mpif90
-   FFLAGS= -DNAG 
+   FFLAGS= -DNAG
    FFLAGS_PARALLEL=
-   FFLAGS_FAST= -O3 -Oassumed -w=all  -ieee=full 
-   FFLAGS_DEBUG= -Ddebug -g -O0 -pg -C=all -gline -w=all  -ieee=full  
+   FFLAGS_FAST= -O3 -Oassumed -w=all  -ieee=full
+   FFLAGS_DEBUG= -Ddebug -g -O0 -pg -C=all -gline -w=all  -ieee=full
    EXTENSION=.nag
 endif
 
 ifeq ($(SYSTEM), ifort)
    F90_SERIAL= ifort
-   F90_PARALLEL= mpif90 
+   F90_PARALLEL= mpif90
    FFLAGS= -convert big_endian
    FFLAGS_PARALLEL= -DMPI
    FFLAGS_FAST= -O3
@@ -64,7 +64,7 @@ endif
 
 ifeq ($(SYSTEM), pathscale)
    F90_SERIAL= pathf95
-   F90_PARALLEL= mpif90 
+   F90_PARALLEL= mpif90
    FFLAGS= -byteswapio
    FFLAGS_PARALLEL=  -DMPI
    FFLAGS_FAST= -O3 -OPT:Ofast -ffast-math -OPT:recip=ON -OPT:malloc_algorithm=1
@@ -76,18 +76,18 @@ ifeq ($(SYSTEM), pgf90)
    F90_SERIAL= pgf90
    F90_PARALLEL= mpif90
    FFLAGS= -Mbyteswapio
-   FFLAGS_PARALLEL= -DMPI 
+   FFLAGS_PARALLEL= -DMPI
    FFLAGS_FAST= -O3
-   FFLAGS_DEBUG= -O0 -C -pg -g -Mbounds 
+   FFLAGS_DEBUG= -O0 -C -pg -g -Mbounds
    EXTENSION=.pgf90
 endif
 
 ifeq ($(SYSTEM), sun)
    F90_SERIAL= sunf95
    F90_PARALLEL= mpif90
-   FFLAGS= 
+   FFLAGS=
    FFLAGS_PARALLEL= -DMPI
-   FFLAGS_FAST= 
+   FFLAGS_FAST=
    FFLAGS_DEBUG= -O0 -C -pg -g
    EXTENSION=.sunf95
 endif
@@ -99,7 +99,7 @@ ifeq ($(SYSTEM), oneAPI)
    FFLAGS_PARALLEL= -DMPI
    FFLAGS_FAST=
    FFLAGS_DEBUG= -O0 -C -pg -g
-   EXTENSION=.sunf95
+   EXTENSION=.oneAPI
 endif
 
 ifeq ($(SYSTEM), AOCC)
@@ -109,7 +109,7 @@ ifeq ($(SYSTEM), AOCC)
    FFLAGS_PARALLEL= -DMPI
    FFLAGS_FAST=
    FFLAGS_DEBUG= -O0 -C -pg -g
-   EXTENSION=.sunf95
+   EXTENSION=.AOCC
 endif
 
 export OMPI_FC   := $(F90_SERIAL)

optados/python/Makefile

@@ -12,7 +12,7 @@ python:
 .PHONY: clean veryclean
 
 clean:
-	rm -f f90wrap*
+	rm -f f90wrap* .f2py_f2cmap
 
 veryclean: clean
 	rm -f OptaPyDOS.py  _OptaPyDOS.so