Add simple test for BdG with eh coupling

tests/KKRhost/test_inputs/test_26_BdG1/qdos/inputcard

+ALATBASIS= 6.23685
+
+BRAVAIS
+ -0.5   0.5   0.5
+  0.5  -0.5   0.5
+  0.5   0.5  -0.5
+
+LMAX= 3
+
+BZDIVIDE= 1 1 1
+
+RCLUSTZ= 2.0
+
+EMIN= 0.6764247705382305
+EMAX= 0.6786306528911716
+
+NPT1= 0
+NPT2= 3
+NPT3= 0
+NPOL= 0
+TEMPR= 0.1
+IEMXD=3
+
+NAEZ= 1
+<RBASIS>             <ZATOM>
+  0.0   0.0   0.0      41.0 
+
+KSHAPE= 2
+INS= 1
+
+NSPIN= 1
+
+RMAX=  10
+GMAX= 100
+
+R_LOG= 0.55
+NCHEB= 12
+NPAN_EQ= 5
+NPAN_LOG= 15
+
+<use_chebychev_solver>= T
+<decouple_spin_cheby>= T
+<force_BZ_symm>= T
+<SOCSCL>= 0.0
+
+NSTEPS= 1
+IMIX= 5
+STRMIX= 0.05
+
+<use_qdos>= T
+
+<use_BdG>= T
+NQDOSMAXPOINTS= 100
+
+<lambda_BdG>=   0.000000000000
+<delta_BdG>=    0.00036764705882352946 # 5meV
+<custom_teststring>= BdG_fix_starting_delta

tests/KKRhost/test_inputs/test_26_BdG1/qdos/qvec.dat

+100
+0.390000 0.0 0.0 
+0.390081 0.0 0.0 
+0.390162 0.0 0.0 
+0.390242 0.0 0.0 
+0.390323 0.0 0.0 
+0.390404 0.0 0.0 
+0.390485 0.0 0.0 
+0.390566 0.0 0.0 
+0.390646 0.0 0.0 
+0.390727 0.0 0.0 
+0.390808 0.0 0.0 
+0.390889 0.0 0.0 
+0.390970 0.0 0.0 
+0.391051 0.0 0.0 
+0.391131 0.0 0.0 
+0.391212 0.0 0.0 
+0.391293 0.0 0.0 
+0.391374 0.0 0.0 
+0.391455 0.0 0.0 
+0.391535 0.0 0.0 
+0.391616 0.0 0.0 
+0.391697 0.0 0.0 
+0.391778 0.0 0.0 
+0.391859 0.0 0.0 
+0.391939 0.0 0.0 
+0.392020 0.0 0.0 
+0.392101 0.0 0.0 
+0.392182 0.0 0.0 
+0.392263 0.0 0.0 
+0.392343 0.0 0.0 
+0.392424 0.0 0.0 
+0.392505 0.0 0.0 
+0.392586 0.0 0.0 
+0.392667 0.0 0.0 
+0.392747 0.0 0.0 
+0.392828 0.0 0.0 
+0.392909 0.0 0.0 
+0.392990 0.0 0.0 
+0.393071 0.0 0.0 
+0.393152 0.0 0.0 
+0.393232 0.0 0.0 
+0.393313 0.0 0.0 
+0.393394 0.0 0.0 
+0.393475 0.0 0.0 
+0.393556 0.0 0.0 
+0.393636 0.0 0.0 
+0.393717 0.0 0.0 
+0.393798 0.0 0.0 
+0.393879 0.0 0.0 
+0.393960 0.0 0.0 
+0.394040 0.0 0.0 
+0.394121 0.0 0.0 
+0.394202 0.0 0.0 
+0.394283 0.0 0.0 
+0.394364 0.0 0.0 
+0.394444 0.0 0.0 
+0.394525 0.0 0.0 
+0.394606 0.0 0.0 
+0.394687 0.0 0.0 
+0.394768 0.0 0.0 
+0.394848 0.0 0.0 
+0.394929 0.0 0.0 
+0.395010 0.0 0.0 
+0.395091 0.0 0.0 
+0.395172 0.0 0.0 
+0.395253 0.0 0.0 
+0.395333 0.0 0.0 
+0.395414 0.0 0.0 
+0.395495 0.0 0.0 
+0.395576 0.0 0.0 
+0.395657 0.0 0.0 
+0.395737 0.0 0.0 
+0.395818 0.0 0.0 
+0.395899 0.0 0.0 
+0.395980 0.0 0.0 
+0.396061 0.0 0.0 
+0.396141 0.0 0.0 
+0.396222 0.0 0.0 
+0.396303 0.0 0.0 
+0.396384 0.0 0.0 
+0.396465 0.0 0.0 
+0.396545 0.0 0.0 
+0.396626 0.0 0.0 
+0.396707 0.0 0.0 
+0.396788 0.0 0.0 
+0.396869 0.0 0.0 
+0.396949 0.0 0.0 
+0.397030 0.0 0.0 
+0.397111 0.0 0.0 
+0.397192 0.0 0.0 
+0.397273 0.0 0.0 
+0.397354 0.0 0.0 
+0.397434 0.0 0.0 
+0.397515 0.0 0.0 
+0.397596 0.0 0.0 
+0.397677 0.0 0.0 
+0.397758 0.0 0.0 
+0.397838 0.0 0.0 
+0.397919 0.0 0.0 
+0.398000 0.0 0.0 

tests/KKRhost/tools/run_test_26.sh

 #!/usr/bin/env bash
 set -x
 
-cp -rL test_inputs/test_26_BdG1/ test_run26_hybrid_1_4
+cp -rL test_inputs/test_26_BdG1/ test_run26_hybrid_1_1
 export OMP_NUM_THREADS=1
 
-cd test_run26_hybrid_1_4
-mpirun -np 4 $PROFILER ../../kkr.x_BdG | tee out_kkr
-cd nosratrick
-mpirun -np 4 $PROFILER ../../../kkr.x_BdG | tee out_kkr
-cd nspin2
+#cd test_run26_hybrid_1_4
+#mpirun -np 4 $PROFILER ../../kkr.x_BdG | tee out_kkr
+#cd nosratrick
 #mpirun -np 4 $PROFILER ../../../kkr.x_BdG | tee out_kkr
-cd ../nspin2_nosratrick/
+#cd nspin2
 #mpirun -np 4 $PROFILER ../../../kkr.x_BdG | tee out_kkr
-cd ../nspin2_socscale
+#cd ../nspin2_nosratrick/
 #mpirun -np 4 $PROFILER ../../../kkr.x_BdG | tee out_kkr
-cd ../nspin2_socscale_nosratrick/
+#cd ../nspin2_socscale
 #mpirun -np 4 $PROFILER ../../../kkr.x_BdG | tee out_kkr
-cd ../..
+#cd ../nspin2_socscale_nosratrick/
+#mpirun -np 4 $PROFILER ../../../kkr.x_BdG | tee out_kkr
+#cd ../..
+
+cd test_run26_hybrid_1_1/qdos && mpirun -np 1 $PROFILER ../../../kkr.x_BdG | tee out_kkr; cd ../..
 

tests/KKRhost/tools/test_verify_BdG.py

@@ -32,6 +32,39 @@ class Test_BdG():
         gmat = load(path0+'gmat.npy')
         check_ehsymm(gmat)
 
+    def test_26_BdG1_eh_sym_and_gap(self):
+        """
+        Perform small qdos calculation and check for electron hole symmetry and if there is a gap
+        """
+        import numpy as np
+        path0 = 'test_run26_hybrid_1_1/qdos/'
+        ef = float(open(path0+'/potential').readlines()[3].split()[1])
+        q = np.loadtxt(path0+'/qdos.001.1.dat')
+        ne = len(set(q[:,0])); nq = len(q)//ne
+        e = q[:,0].reshape(ne,nq)[:,0]; e = (e-ef)*13.6
+        k = q[:,1].reshape(ne,nq)[0,:]
+        dqe = q[:,4].reshape(ne,nq)
+        q = np.loadtxt(path0+'/qdos.001.1.dat_hh')
+        dqh = q[:,4].reshape(ne,nq)
+        #subplot(2,1,1)
+        #pcolormesh(k, e, dqe, shading='nearest') #'auto', 'nearest' or 'gouraud'
+        #colorbar()
+        #title('BdG=0, ee')
+        #ylabel('E-EF (meV)')
+        #subplot(2,1,2)
+        #pcolormesh(k, e, dqh, shading='nearest')
+        #colorbar()
+        #title('BdG=0, hh')
+       
+        dm = (dqe-dqh[::-1]).max()
+        ds = (dqe-dqh[::-1]).std()
+        print('ehsymm', dm, ds)
+        assert dm<0.0002
+        assert ds<1e-5
+        gz = (dqe[1]).max()/(dqe[0]).max()
+        print('gapzero', gz)
+        assert gz<0.012
+
 
 """
     def test_25_BdG0(self):

tests/gitlab-ci/run_kkrhost.yml

@@ -631,27 +631,27 @@ run_kkrhost:intel:BdG0_25:
     - develop-kkrhost
     - GROUP3
 
-#run_kkrhost:intel:BdG1_26:
-#  stage: run_kkrhost_BdG
-#  tags:
-#    - docker-executor
-#  script:
-#    - cd tests/KKRhost/ && ./tools/run_test_26.sh
-#    - pytest -v tools/test_verify_BdG.py::Test_BdG::test_26_BdG1
-#  artifacts:
-#    paths:
-#      - tests/KKRhost/test_run*
-#      - build/*dyn
-#    expire_in: 1 day
-#  only:
-#    - BdG
-#    - schedules
-#    - triggers
-#    - web
-#    - master
-#    - develop
-#    - develop-kkrhost
-#    - GROUP3
+run_kkrhost:intel:BdG1_26:
+  stage: run_kkrhost_BdG
+  tags:
+    - docker-executor
+  script:
+    - cd tests/KKRhost/ && ./tools/run_test_26.sh
+    - pytest -v tools/test_verify_BdG.py::Test_BdG::test_26_BdG1_eh_sym_and_gap
+  artifacts:
+    paths:
+      - tests/KKRhost/test_run*
+      - build/*dyn
+    expire_in: 1 day
+  only:
+    - BdG
+    - schedules
+    - triggers
+    - web
+    - master
+    - develop
+    - develop-kkrhost
+    - GROUP3
 
 ## 2.4 integration with aiida ##
 run_kkrhost:intel:aiida-kkr: