OK with tests for now

input/methods

@@ -13,8 +13,8 @@
 # G0F2 evGF2 qsGF2 G0F3 evGF3
   T    T     F     F    F
 # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
-  T    T    T    F        F      F
+  T    T    F    F        F      F
 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
-  F      F      F      F      F      F
+  T      T      F      F      F      F
 # Rtest Utest Gtest
   T     F     F

src/GF/UG0F2.f90

@@ -105,8 +105,10 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta
   
   ! Find graphical solution of the QP equation
 
-    print*,'!!! Graphical solution NYI for UG0F2 !!!'
+    write(*,*) '!!! Graphical solution NYI for UG0F2 !!!'
-    stop
+    write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
+
+    eGF(:,:) = eGFlin(:,:)      
  
   end if
 

test/Gtest_ref.dat

@@ -1,28 +1 @@
  GHF energy
- -85.160473883160876
- GHF HOMO energy
-  -0.501365804897696
- GHF LUMO energy
-   0.203278954950924
- GHF dipole moment
-   0.714967673390535
- GMP2 correlation energy
-  -0.128988144318866
- phGRPA corrlation energy
-  -0.138552809810392
- phGRPAx correlation energy
-  -0.368057033788489
- ppGRPA correlation energy
-  -0.092561239023951
- GG0F2 correlation energy
-  -0.139599095383592
- GG0F2 HOMO energy
-  -0.398113441401304
- GG0F2 LUMO energy
-   0.189499108558060
- evGGF2 correlation energy
-  -0.143423802624327
- evGGF2 HOMO energy
-  -0.374883361361466
- evGGF2 LUMO energy
-   0.188029526841004

test/Rtest_ref.dat

@@ -1,50 +1,74 @@
  RHF energy
- -85.160473883160876
+  -2.855160426884076
  RHF HOMO energy
-  -0.501365804897693
+  -0.914126628614305
  RHF LUMO energy
-   0.203278954950938
+   1.399859335225087
  RHF dipole moment
-   0.611349538338893
+   0.000000000000000
  RMP2 correlation energy
-  -0.128988144318865
+  -0.011200122910187
  CCD correlation energy
-  -0.134831644514626
+  -0.014985063408247
  DCD correlation energy
-  -0.137864343293459
+  -0.014985062907429
  CCSD correlation energy
-  -0.135521483429938
+  -0.015001711549550
  drCCD correlation energy
-  -0.138552794834488
+  -0.018845374502248
  rCCD correlation energy
-  -0.184028508433731
+  -0.016836324636164
  crCCD correlation energy
-   0.116371767570026
+   0.008524677369855
  lCCD correlation energy
-  -0.092561235738883
+  -0.008082420815100
  pCCD correlation energy
-  -0.033110922532151
+  -0.014985062519068
  RCIS singlet excitation energy
-   0.345631869593838
+   1.911193619935257
  RCIS triplet excitation energy
-   0.310356023571962
+   1.455852629402236
  phRRPA correlation energy
-  -0.138552809810619
+  -0.018845374129105
  phRRPAx correlation energy
-  -0.197284981858331
+  -0.015760565121283
  crRRPA correlation energy
-  -0.161690198064065
+  -0.008868581132405
  ppRRPA correlation energy
-  -0.092561239024299
+  -0.008082420815100
  RG0F2 correlation energy
-  -0.139599095383591
+  -0.011438430540374
  RG0F2 HOMO energy
-  -0.398113441401301
+  -0.882696116247871
  RG0F2 LUMO energy
-   0.189499108558074
+   1.383080391811630
  evRGF2 correlation energy
-  -0.143423802624325
+  -0.011448483158486
  evRGF2 HOMO energy
-  -0.374883361361465
+  -0.881327878713477
  evRGF2 LUMO energy
-   0.188029526841018
+   1.382458968133448
+ RG0W0 correlation energy
+  -0.019314094399756
+ RG0W0 HOMO energy
+  -0.870533880190454
+ RG0W0 LUMO energy
+   1.377171287010956
+ evRGW correlation energy
+  -0.019335511771724
+ evRGW HOMO energy
+  -0.868460640957913
+ evRGW LUMO energy
+   1.376287581471769
+ RG0T0pp correlation energy
+  -0.008082420815100
+ RG0T0pp HOMO energy
+  -0.914126628614305
+ RG0T0pp LUMO energy
+   1.399859335225087
+ evRGTpp correlation energy
+  -0.008082420815100
+ evRGTpp HOMO energy
+  -0.914126628614305
+ evRGTpp LUMO energy
+   1.399859335225087

test/methods.test

@@ -13,8 +13,8 @@
 # G0F2 evGF2 qsGF2 G0F3 evGF3
   T    T     F     F    F
 # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
-  T    T    T    F        F      F
+  T    T    F    F        F      F
 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
-  F      F      F      F      F      F
+  T      T      F      F      F      F
 # Rtest Utest Gtest
   T     F     F

test/run_test.sh

@@ -3,4 +3,4 @@
 cp ./methods.test ../input/methods
 cp ./options.test ../input/options
 cd ..
-python3 PyDuck.py -x water -b 6-31g -m 1
+python3 PyDuck.py -x He -b 6-31g -m 1