add a new test case to check G0W0@scCOHSEX

molgw · Jun 15, 2018 · bde3f44 · bde3f44
1 parent e03c35e
commit bde3f44
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diff --git a/tests/inputs/sih4_g0w0@sc-cohsex.in b/tests/inputs/sih4_g0w0@sc-cohsex.in
@@ -0,0 +1,21 @@
+&molgw
+ scf='lda'  ! Fake SCF cycles
+ nscf=0
+
+ basis='cc-pVDZ'
+ auxil_basis='cc-pVDZ-RI'
+
+ read_restart='yes'
+ print_restart='no'
+
+ postscf='g0w0'
+
+ selfenergy_state_range=3
+ natom=5
+/
+Si                     0.00000000     0.00000000     0.00000000
+ H                     0.86114743    -0.86114743     0.86114743
+ H                    -0.86114743     0.86114743     0.86114743
+ H                     0.86114743     0.86114743    -0.86114743
+ H                    -0.86114743    -0.86114743    -0.86114743
+
diff --git a/tests/inputs/sih4_sc-cohsex.in b/tests/inputs/sih4_sc-cohsex.in
@@ -0,0 +1,19 @@
+&molgw
+ scf='cohsex'
+
+ basis='cc-pVDZ'
+ auxil_basis='cc-pVDZ-RI'
+
+ read_restart='no'
+ print_restart='yes'
+
+ postscf=''
+
+ natom=5
+/
+Si                     0.00000000     0.00000000     0.00000000
+ H                     0.86114743    -0.86114743     0.86114743
+ H                    -0.86114743     0.86114743     0.86114743
+ H                     0.86114743     0.86114743    -0.86114743
+ H                    -0.86114743    -0.86114743    -0.86114743
+
diff --git a/tests/inputs/testsuite b/tests/inputs/testsuite
@@ -590,4 +590,14 @@ SCF Total Energy          ,   -113.1959990723   , 0 , 1.0e-7
 PT1PT2 HOMO energy        ,    -13.100347       , 0 , 1.0e-4
 PT1PT2 LUMO energy        ,      3.058181       , 0 , 1.0e-4
 
+sih4_sc-cohsex.in         , sc-COHSEX for SiH4 to prepare a subsequent G0W0 calculation
+SCF Total Energy          ,   -291.2399059845   , 0 , 1.0e-7
+gKS HOMO energy           ,    -13.781513       , 0 , 1.0e-4
+gKS LUMO energy           ,      3.880683       , 0 , 1.0e-4
+
+sih4_g0w0@sc-cohsex.in    , G0W0 for SiH4 based on the previous sc-COHSEX run, Restart
+GW HOMO energy            ,    -12.855076       , 0 , 1.0e-4
+GW LUMO energy            ,      4.073908       , 0 , 1.0e-4
+
+