New OptaDOS Photoemission Module

.github/workflows/docs_to_pages.yml

@@ -0,0 +1,40 @@
+# This is a basic workflow to help you get started with Actions
+
+name: Docs to Pages
+
+# Controls when the workflow will run
+on:
+  # Triggers the workflow on push or pull request events but only for the "photo_dev" branch
+  push:
+    branches: [ "develop" ]
+  pull_request:
+    branches: [ "develop" ]
+
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+# A workflow run is made up of one or more jobs that can run sequentially or in parallel
+jobs:
+  # This workflow contains a single job called "build"
+  build:
+    # The type of runner that the job will run on
+    runs-on: ubuntu-latest
+
+    # 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
+      - name: Checkout
+        uses: actions/checkout@v3
+      - name: built
+        uses: wuppersaver/[email protected]
+        with:
+          project_file: /optados/
+      - name: Deploy to GitHub Pages
+        if: success()
+        uses: crazy-max/ghaction-github-pages@v3
+        with:
+          target_branch: gh-pages
+          build_dir: ./optados/auto_doc/
+          verbose: true
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

.github/workflows/main.yml

@@ -16,16 +16,16 @@ on:
 # A workflow run is made up of one or more jobs that can run sequentially or in parallel
 jobs:
   pre-commit:
-    runs-on: ubuntu-latest
+    runs-on: ubuntu-20.04
     steps:
-      - uses: actions/checkout@v2
-      - uses: actions/setup-python@v2
-      - uses: pre-commit/action@v2.0.0
+      - uses: actions/checkout@v3.5.3
+      - uses: actions/setup-python@v4.7.0
+      - uses: pre-commit/action@v3.0.0
 
 
   build:
     # The type of runner that the job will run on
-    runs-on: ubuntu-latest
+    runs-on: ubuntu-20.04
 
     # Steps represent a sequence of tasks that will be executed as part of the job
     steps:
@@ -50,11 +50,14 @@ jobs:
             matplotlib  \
       - name: build
         run:  |
-          cd optados 
+          cd optados
+          sed -i "s/.*BUILD :=.*/BUILD := fast/" make.system
           make 
           make tools
+          sed -i "s/.*COMMS_ARCH :=.*/COMMS_ARCH := mpi/" make.system
+          make
       - name: run tests
         run: |
           cd optados/test-suite
-          ./run_tests -v --category=default 
+          ./run_tests -n 1 -v --category=default 
 

optados/examples/Photoemission/Cu/Cu.cell

@@ -0,0 +1,29 @@
+%BLOCK LATTICE_ABC
+2.517885 2.517885 50
+90.000000  90.000000  90.000000
+%ENDBLOCK LATTICE_ABC
+
+%BLOCK POSITIONS_FRAC
+              Cu                       -0.250000   0.250000   0.266523   
+              Cu                        0.250000  -0.250000   0.231863   
+              Cu                       -0.250000   0.250000   0.196014   
+              Cu                        0.250000  -0.250000   0.160204   
+              Cu                       -0.250000   0.250000   0.124622   
+              Cu                        0.250000  -0.250000   0.089005   
+              Cu                       -0.250000   0.250000   0.053413   
+              Cu                        0.250000  -0.250000   0.017804   
+              Cu                       -0.250000   0.250000  -0.017804   
+              Cu                        0.250000  -0.250000  -0.053413   
+              Cu                       -0.250000   0.250000  -0.089005   
+              Cu                        0.250000  -0.250000  -0.124622   
+              Cu                       -0.250000   0.250000  -0.160204   
+              Cu                        0.250000  -0.250000  -0.196014   
+              Cu                       -0.250000   0.250000  -0.231863   
+              Cu                        0.250000  -0.250000  -0.266523  
+%ENDBLOCK POSITIONS_FRAC
+
+fix_all_cell : true
+
+kpoint_mp_grid 32 32 1
+kpoint_grid_offset 1/64 1/64 0
+spectral_kpoint_mp_offset 1/64 1/64 0

optados/examples/Photoemission/Cu/Cu.odi

@@ -0,0 +1,22 @@
+task : photoemission
+jdos_spacing : 0.1
+jdos_max_energy : 25
+broadening : linear
+linear_smearing : 0.026
+optics_intraband : TRUE
+hybrid_linear : TRUE
+optics_geom : unpolar
+optics_qdir : 1 1 0
+
+photo_model : 1step
+photo_photon_energy: 21.2
+photo_work_function : 4.556
+photo_surface_area : 6.339744873
+photo_slab_volume : 190.942338
+photo_elec_field : 0.00
+photo_imfp_const : 19.0
+photo_momentum : crystal
+photo_temperature : 300
+write_photo_output : e_bind
+
+iprint : 1

optados/examples/Photoemission/Cu/Cu.param

@@ -0,0 +1,17 @@
+TASK                 : SPECTRAL
+SPECTRAL_TASK        : All
+PDOS_CALCULATE_WEIGHTS : TRUE
+xc_functional        : PBEsol
+opt_strategy         : speed
+smearing_width       : 300 K
+cut_off_energy       : 600 eV
+elec_energy_tol      : 1e-8 eV
+PERC_EXTRA_BANDS     : 100
+MAX_SCF_CYCLES       : 1000
+FIX_OCCUPANCY        : FALSE
+METALS_METHOD        : DM
+SPIN_POLARIZED       : FALSE
+WRITE_FORMATTED_POTENTIAL : TRUE
+WRITE_FORMATTED_DENSITY : TRUE
+MIXING_SCHEME : Pulay
+

optados/examples/Photoemission/Graphene/1step/Graphene.cell

@@ -0,0 +1,35 @@
+%BLOCK LATTICE_ABC
+2.468 2.468 25
+90.000000  90.000000  120.000000
+%ENDBLOCK LATTICE_ABC
+
+%BLOCK POSITIONS_FRAC
+              C                    1/3 2/3 0  
+              C                    2/3 1/3 0
+%ENDBLOCK POSITIONS_FRAC
+
+symmetry_generate
+
+%BLOCK KPOINTS_LIST
+0	0	0	1/21
+0.01666665	0.01666665	0	1/21
+0.0333333	0.0333333	0	1/21
+0.04999995	0.04999995	0	1/21
+0.0666666	0.0666666	0	1/21
+0.08333325	0.08333325	0	1/21
+0.0999999	0.0999999	0	1/21
+0.11666655	0.11666655	0	1/21
+0.1333332	0.1333332	0	1/21
+0.14999985	0.14999985	0	1/21
+0.1666665	0.1666665	0	1/21
+0.18333315	0.18333315	0	1/21
+0.1999998	0.1999998	0	1/21
+0.21666645	0.21666645	0	1/21
+0.2333331	0.2333331	0	1/21
+0.24999975	0.24999975	0	1/21
+0.2666664	0.2666664	0	1/21
+0.28333305	0.28333305	0	1/21
+0.2999997	0.2999997	0	1/21
+0.31666635	0.31666635	0	1/21
+0.333333	0.333333	0	1/21
+%ENDBLOCK KPOINTS_LIST

optados/examples/Photoemission/Graphene/1step/Graphene.odi

@@ -0,0 +1,22 @@
+task : photoemission
+jdos_spacing : 0.1
+jdos_max_energy : 50
+broadening : linear
+linear_smearing : 0.026
+optics_intraband : TRUE
+hybrid_linear : TRUE
+optics_geom : unpolar
+optics_qdir : 1 0 0
+
+photo_model : 1step
+photo_photon_energy: 50
+photo_work_function : 4.294
+photo_surface_area : 5.27498
+photo_slab_volume : 8.9675
+photo_elec_field : 0.00
+photo_imfp_const : 20.0
+photo_momentum : crystal
+photo_temperature : 300
+write_photo_output : qe_matrix
+
+iprint : 1

optados/examples/Photoemission/Graphene/1step/Graphene.param

@@ -0,0 +1,14 @@
+TASK                 : SPECTRAL
+SPECTRAL_TASK        : All
+PDOS_CALCULATE_WEIGHTS : TRUE
+xc_functional        : PBEsol
+opt_strategy         : speed
+smearing_width       : 300 K
+cut_off_energy       : 600 eV
+elec_energy_tol      : 1e-8 eV
+PERC_EXTRA_BANDS     : 250
+MAX_SCF_CYCLES       : 1000
+FIX_OCCUPANCY        : FALSE
+WRITE_FORMATTED_POTENTIAL : TRUE
+
+

optados/examples/Photoemission/Graphene/3step/Graphene.cell

@@ -0,0 +1,35 @@
+%BLOCK LATTICE_ABC
+2.468 2.468 25
+90.000000  90.000000  120.000000
+%ENDBLOCK LATTICE_ABC
+
+%BLOCK POSITIONS_FRAC
+              C                    1/3 2/3 0  
+              C                    2/3 1/3 0
+%ENDBLOCK POSITIONS_FRAC
+
+symmetry_generate
+
+%BLOCK KPOINTS_LIST
+0	0	0	1/21
+0.01666665	0.01666665	0	1/21
+0.0333333	0.0333333	0	1/21
+0.04999995	0.04999995	0	1/21
+0.0666666	0.0666666	0	1/21
+0.08333325	0.08333325	0	1/21
+0.0999999	0.0999999	0	1/21
+0.11666655	0.11666655	0	1/21
+0.1333332	0.1333332	0	1/21
+0.14999985	0.14999985	0	1/21
+0.1666665	0.1666665	0	1/21
+0.18333315	0.18333315	0	1/21
+0.1999998	0.1999998	0	1/21
+0.21666645	0.21666645	0	1/21
+0.2333331	0.2333331	0	1/21
+0.24999975	0.24999975	0	1/21
+0.2666664	0.2666664	0	1/21
+0.28333305	0.28333305	0	1/21
+0.2999997	0.2999997	0	1/21
+0.31666635	0.31666635	0	1/21
+0.333333	0.333333	0	1/21
+%ENDBLOCK KPOINTS_LIST

optados/examples/Photoemission/Graphene/3step/Graphene.odi

@@ -0,0 +1,22 @@
+task : photoemission
+jdos_spacing : 0.1
+jdos_max_energy : 50
+broadening : linear
+linear_smearing : 0.026
+optics_intraband : TRUE
+hybrid_linear : TRUE
+optics_geom : unpolar
+optics_qdir : 1 0 0
+
+photo_model : 1step
+photo_photon_energy: 50
+photo_work_function : 4.294
+photo_surface_area : 5.27498
+photo_slab_volume : 8.9675
+photo_elec_field : 0.00
+photo_imfp_const : 20.0
+photo_momentum : crystal
+photo_temperature : 300
+write_photo_output : qe_matrix
+
+iprint : 1

optados/examples/Photoemission/Graphene/3step/Graphene.param

@@ -0,0 +1,14 @@
+TASK                 : SPECTRAL
+SPECTRAL_TASK        : OPTICS
+PDOS_CALCULATE_WEIGHTS : TRUE
+xc_functional        : PBEsol
+opt_strategy         : speed
+smearing_width       : 300 K
+cut_off_energy       : 600 eV
+elec_energy_tol      : 1e-8 eV
+NEXTRA_BANDS         : 100
+MAX_SCF_CYCLES       : 1000
+FIX_OCCUPANCY        : FALSE
+WRITE_FORMATTED_POTENTIAL : TRUE
+
+

optados/make.system

@@ -2,22 +2,21 @@
 SYSTEM := gfortran
 
 # fast / debug
-BUILD := debug 
+BUILD := fast
 
 # serial / mpi
-COMMS_ARCH :=  serial
+COMMS_ARCH := serial 
 
 # Where would you like the executables?
 PREFIX:=../
-
 SYSTEM := $(strip $(SYSTEM))
 BUILD  := $(strip $(BUILD))
 COMMS_ARCH := $(strip $(COMMS_ARCH))
 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 +33,27 @@ endif
 
 ifeq ($(SYSTEM), gfortran)
    F90_SERIAL= gfortran
-   F90_PARALLEL= mpif90 
+   F90_PARALLEL= mpif90
    FFLAGS= -fconvert=big-endian -fPIC
    FFLAGS_PARALLEL=  -DMPI
    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 +63,7 @@ endif
 
 ifeq ($(SYSTEM), pathscale)
    F90_SERIAL= pathf95
-   F90_PARALLEL= mpif90 
+   F90_PARALLEL= mpif90
    FFLAGS= -byteswapio
    FFLAGS_PARALLEL=  -DMPI
    FFLAGS_FAST= -O3 -OPT:Ofast -ffast-math -OPT:recip=ON -OPT:malloc_algorithm=1
@@ -76,18 +75,18 @@ ifeq ($(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