HvD: Updating the test cases for the hand written code. These results

match those from the automatic differentiation as well as the symbolic
algebra generated code.

QA/tests/nwxc_nwdft_1ar/nwxc_nwdft_1ar.nw

@@ -43,6 +43,7 @@ end
 # LDA exchange
 
 set "dft:weight derivatives" T
+set "dft:pstat"              T
 dft
   vectors input atomic
   xc slater
@@ -138,7 +139,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xbnl07 hfexch 1.00
+  xc xbnl07 hfexch
   cam 0.5 cam_alpha 0.0 cam_beta 1.0
 end
 task dft energy
@@ -146,7 +147,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xcamb88 hfexch 1.00
+  xc xcamb88 hfexch
   cam 0.33 cam_alpha 0.19 cam_beta 0.46
 end
 task dft energy
@@ -154,14 +155,14 @@ task dft energy
 dft 
   direct
   vectors input atomic
-  xc xcamlsd hfexch 1.00
+  xc xcamlsd hfexch
   cam 0.3 cam_alpha 0.5 cam_beta 0.5
 end
 task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -295,7 +296,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -431,6 +432,7 @@ dft
   xc hfexch optc
 end
 task dft energy
+set dft:scftype RHF
 
 dft
   vectors input atomic
@@ -861,7 +863,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -922,4 +924,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_1kr/nwxc_nwdft_1kr.nw

@@ -56,6 +56,7 @@ end
 # LDA exchange
 
 set "dft:weight derivatives" T
+set "dft:pstat"              T
 dft
   vectors input atomic
   xc slater
@@ -151,7 +152,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xbnl07 hfexch 1.00
+  xc xbnl07 hfexch
   cam 0.5 cam_alpha 0.0 cam_beta 1.0
 end
 task dft energy
@@ -159,7 +160,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xcamb88 hfexch 1.00
+  xc xcamb88 hfexch
   cam 0.33 cam_alpha 0.19 cam_beta 0.46
 end
 task dft energy
@@ -167,14 +168,14 @@ task dft energy
 dft 
   direct
   vectors input atomic
-  xc xcamlsd hfexch 1.00
+  xc xcamlsd hfexch
   cam 0.3 cam_alpha 0.5 cam_beta 0.5
 end
 task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -308,7 +309,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -444,6 +445,7 @@ dft
   xc hfexch optc
 end
 task dft energy
+set dft:scftype RHF
 
 dft
   vectors input atomic
@@ -874,7 +876,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -935,4 +937,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_1ne/nwxc_nwdft_1ne.nw

@@ -35,6 +35,7 @@ end
 # LDA exchange
 
 set "dft:weight derivatives" T
+set "dft:pstat"              T
 dft
   vectors input atomic
   xc slater
@@ -130,7 +131,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xbnl07 hfexch 1.00
+  xc xbnl07 hfexch
   cam 0.5 cam_alpha 0.0 cam_beta 1.0
 end
 task dft energy
@@ -138,7 +139,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xcamb88 hfexch 1.00
+  xc xcamb88 hfexch
   cam 0.33 cam_alpha 0.19 cam_beta 0.46
 end
 task dft energy
@@ -146,14 +147,14 @@ task dft energy
 dft 
   direct
   vectors input atomic
-  xc xcamlsd hfexch 1.00
+  xc xcamlsd hfexch
   cam 0.3 cam_alpha 0.5 cam_beta 0.5
 end
 task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -287,7 +288,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -423,6 +424,7 @@ dft
   xc hfexch optc
 end
 task dft energy
+set dft:scftype RHF
 
 dft
   vectors input atomic
@@ -853,7 +855,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -914,4 +916,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_1xe/nwxc_nwdft_1xe.nw

@@ -69,6 +69,7 @@ end
 # LDA exchange
 
 set "dft:weight derivatives" T
+set "dft:pstat"              T
 dft
   vectors input atomic
   xc slater
@@ -164,7 +165,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xbnl07 hfexch 1.00
+  xc xbnl07 hfexch
   cam 0.5 cam_alpha 0.0 cam_beta 1.0
 end
 task dft energy
@@ -172,7 +173,7 @@ task dft energy
 dft
   direct
   vectors input atomic
-  xc xcamb88 hfexch 1.00
+  xc xcamb88 hfexch
   cam 0.33 cam_alpha 0.19 cam_beta 0.46
 end
 task dft energy
@@ -180,14 +181,14 @@ task dft energy
 dft 
   direct
   vectors input atomic
-  xc xcamlsd hfexch 1.00
+  xc xcamlsd hfexch
   cam 0.3 cam_alpha 0.5 cam_beta 0.5
 end
 task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -321,7 +322,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -457,6 +458,7 @@ dft
   xc hfexch optc
 end
 task dft energy
+set dft:scftype RHF
 
 dft
   vectors input atomic
@@ -887,7 +889,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   vectors input atomic
@@ -948,4 +950,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_3he/nwxc_nwdft_3he.nw

@@ -23,6 +23,7 @@ basis
 end
 
 # LDA exchange
+set "dft:pstat"              T
 
 dft
   mult 3
@@ -178,7 +179,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 3
@@ -337,7 +338,7 @@ dft
   mult 3
   odft
   vectors input atomic
-  xc xm11  hfexch
+  xc xm11 hfexch
   cam 0.25 cam_alpha 0.428 cam_beta 0.572
 end
 task dft energy
@@ -354,7 +355,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -1102,7 +1103,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft 
   mult 3
@@ -1181,4 +1182,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_4as/nwxc_nwdft_4as.nw

@@ -55,6 +55,7 @@ end
 
 # LDA exchange
 
+set "dft:pstat"              T
 dft
   mult 4
   odft
@@ -209,7 +210,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -385,7 +386,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -1130,7 +1131,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -1209,4 +1210,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_4n/nwxc_nwdft_4n.nw

@@ -34,6 +34,7 @@ end
 
 # LDA exchange
 
+set "dft:pstat"              T
 dft
   mult 4
   odft
@@ -188,7 +189,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -364,7 +365,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -1103,13 +1104,14 @@ dft
   mult 4
   odft
   vectors input atomic
-  xc m11
+  xc m11 hfexch
+  cam 0.25 cam_alpha 0.428 cam_beta 0.572
 end
 task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -1188,4 +1190,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_4p/nwxc_nwdft_4p.nw

@@ -42,6 +42,7 @@ end
 
 # LDA exchange
 
+set "dft:pstat"              T
 dft
   mult 4
   odft
@@ -196,7 +197,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -372,7 +373,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -1117,7 +1118,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -1196,4 +1197,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs

QA/tests/nwxc_nwdft_4sb/nwxc_nwdft_4sb.nw

@@ -68,6 +68,7 @@ end
 
 # LDA exchange
 
+set "dft:pstat"              T
 dft
   mult 4
   odft
@@ -222,7 +223,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -398,7 +399,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 # meta-GGA exchange
 
@@ -1143,7 +1144,7 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs
 
 dft
   mult 4
@@ -1222,4 +1223,4 @@ task dft energy
 
 set dft:cam_exch F
 set dft:direct   F
-unset int:cando_txs
+#unset int:cando_txs