Merge pull request merzlab#314 from agoetz/fix-opt-tests

Fix opt tests
agoetz · Mar 9, 2024 · b1e4bf8 · b1e4bf8
2 parents 272bcee + b619daa
commit b1e4bf8
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diff --git a/test/opt_caffeine_b3lyp_3-21g.in b/test/opt_caffeine_b3lyp_3-21g.in
@@ -0,0 +1,27 @@
+DFT B3LYP BASIS=3-21g cutoff=1.0e-9 denserms=1.0e-6 OPTIMIZE=15 DIPOLE
+
+O -0.718604 -2.412881  0.000000
+O  3.176966  0.000000  0.000000
+N -2.300331  0.215856  0.000000
+N -1.069721  2.300357  0.000000
+N  1.270906  1.216532  0.000000
+N  1.264538 -1.232251  0.000000
+C -0.918197  0.004270  0.000000
+C -0.209854  1.211358  0.000000
+C -2.268203  1.604353  0.000000
+C -0.123725 -1.329658  0.000000
+C  1.940126 -0.005353  0.000000
+C  2.070318 -2.495861  0.000000
+C  2.047384  2.489816  0.000000
+C -3.444264 -0.734493  0.000000
+H -3.197008  2.160877  0.000000
+H  2.725402 -2.555485  0.889789
+H  2.725402 -2.555485 -0.889789
+H  1.456202 -3.417550  0.000000
+H  2.700784  2.559154  0.890777
+H  2.700784  2.559154 -0.890777
+H  1.406970  3.391938  0.000000
+H -4.413357 -0.201213  0.000000
+H -3.411259 -1.386716  0.893160
+H -3.411259 -1.386716 -0.893160
+
diff --git a/test/saved/opt_caffeine_b3lyp_3-21g.out b/test/saved/opt_caffeine_b3lyp_3-21g.out
diff --git a/test/testlist_full.txt b/test/testlist_full.txt
@@ -156,13 +156,14 @@ grad_naip_meoh_libxc_pbeh_sto3g   #PBE0 point charge gradient test
 grad_ncnaip_b3lyp_sto3g           #B3LYP point charge gradient test
 grad_rpsb_meoh_rhf_sto3g          #RHF point charge gradient test
 grad_ohrad_b3lyp_631gss           #UDFT B3LYP gradient test
-opt_wat_rhf_631g	          #RHF geometry optimization test with s and p basis functions
-opt_wat_rhf_ccpvdz	          #RHF geometry test with s, p and d basis functions
-opt_wat_b3lyp_ccpvtz              #DFT geometry test with s, p, d and f basis functions
-opt_nh4_pbe_def2svp               #DFT geometry test with s, p and d basis functions
-opt_merad_b3lyp_631gss            #UDFT B3LYP geometry optimization
-opt_hsoh_pbe0_def2svp             #DFT DL-Find geometry test with s, p and d basis functions
-opt_c3h4_rhf_631g                 #RHF DL-Find geometry test with s and p basis functions
-opt_c2h5rad_b3lyp_631gss          #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz             #UHF DL-Find geometry test with s, p and d basis functions
+opt_wat_rhf_631g	          #RHF geometry optimization test with s and p basis functions (Legacy optimizer)
+opt_wat_rhf_ccpvdz	          #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_wat_b3lyp_ccpvtz              #DFT geometry optimization test with s, p, d and f basis functions (Legacy optimizer)
+opt_nh4_pbe_def2svp               #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_merad_b3lyp_631gss            #UDFT B3LYP geometry optimization (Legacy optimizer)
+opt_hsoh_pbe0_def2svp             #DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions
+opt_c3h4_rhf_631g                 #RHF DL-FIND geometry optimization test with s and p basis functions
+opt_caffeine_b3lyp_3-21g          #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates)
+opt_c2h5rad_b3lyp_631gss          #UDFT B3LYP DL-FIND geometry optimization: s, p and d basis functions (internal coordinates)
+opt_c2hrad_uhf_ccpvdz             #UHF DL-FIND geometry test with s, p and d basis functions
 api_water_rhf_631g                #API test
diff --git a/test/testlist_full_cuda.txt b/test/testlist_full_cuda.txt
@@ -156,13 +156,14 @@ grad_naip_meoh_libxc_pbeh_def2svp   #PBE0 point charge gradient test
 grad_ncnaip_b3lyp_631gss            #B3LYP point charge gradient test
 grad_rpsb_meoh_rhf_321g             #RHF point charge gradient test
 grad_ohrad_b3lyp_631gss             #UDFT B3LYP gradient test
-opt_wat_rhf_631g	            #RHF geometry optimization test with s and p basis functions
-opt_wat_rhf_ccpvdz	            #RHF geometry test with s, p and d basis functions
-opt_wat_b3lyp_ccpvtz                #DFT geometry test with s, p, d and f basis functions
-opt_nh4_pbe_def2svp                 #DFT geometry test with s, p and d basis functions
-opt_merad_b3lyp_631gss              #UDFT B3LYP geometry optimization
-opt_hsoh_pbe0_def2svp               #DFT DL-Find geometry test with s, p and d basis functions
+opt_wat_rhf_631g	            #RHF geometry optimization test with s and p basis functions (Legacy optimizer)
+opt_wat_rhf_ccpvdz	            #RHF geometry test with s, p and d basis functions (Legacy optimizer)
+opt_wat_b3lyp_ccpvtz                #DFT geometry test with s, p, d and f basis functions (Legacy optimizer)
+opt_nh4_pbe_def2svp                 #DFT geometry test with s, p and d basis functions (Legacy optimizer)
+opt_merad_b3lyp_631gss              #UDFT B3LYP geometry optimization (Legacy optimizer)
+opt_hsoh_pbe0_def2svp               #DFT PBE0 DL-FIND geometry test with s, p and d basis functions
 opt_c3h4_rhf_631g                   #RHF DL-Find geometry test with s and p basis functions
+opt_caffeine_b3lyp_3-21g            #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates)
 opt_c2h5rad_b3lyp_631gss            #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz               #UHF DL-Find geometry test with s, p and d basis functions
+opt_c2hrad_uhf_ccpvdz               #UHF DL-FIND geometry test with s, p and d basis functions
 api_water_rhf_631g                  #API test
diff --git a/test/testlist_short.txt b/test/testlist_short.txt
@@ -14,12 +14,12 @@ grad_NaCl_b3lyp_def2svp           #B3LYP gradient test with s, p and d basis fun
 grad_CH4_pbe0_6311g2df2pd         #PBE0 gradient test with s, p, d and f basis functions
 grad_wat_b3lyp_ccpvdz             #B3LYP point charge gradient test
 grad_ohrad_b3lyp_631gss           #UDFT B3LYP gradient test
-opt_wat_rhf_631g	          #RHF geometry optimization test with s and p basis functions
-opt_wat_rhf_ccpvdz	          #RHF geometry test with s, p and d basis functions
-opt_nh4_pbe_def2svp               #DFT geometry test with s, p and d basis functions
-opt_wat_b3lyp_ccpvtz              #DFT geometry test with s, p, d and f basis functions
-opt_hsoh_pbe0_def2svp             #DFT DL-Find geometry test with s, p and d basis functions
-opt_c3h4_rhf_631g                 #RHF DL-Find geometry test with s and p basis functions
+opt_wat_rhf_631g	          #RHF geometry optimization test with s and p basis functions  (Legacy optimizer)
+opt_wat_rhf_ccpvdz	          #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_nh4_pbe_def2svp               #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_wat_b3lyp_ccpvtz              #DFT geometry optimization test with s, p, d and f basis functions (Legacy optimizer)
+opt_hsoh_pbe0_def2svp             #DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions
+opt_c3h4_rhf_631g                 #RHF DL-FIND geometry optimization test with s and p basis functions
 opt_c2h5rad_b3lyp_631gss          #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz             #UHF DL-Find geometry test with s, p and d basis functions
+opt_c2hrad_uhf_ccpvdz             #UHF DL-Find geometry optimization test with s, p and d basis functions
 api_water_rhf_631g                #API test
diff --git a/test/testlist_short_cuda.txt b/test/testlist_short_cuda.txt
@@ -22,11 +22,12 @@ grad_c10h9o2s_b3lyp_def2svp         #B3LYP point charge gradient test
 grad_daspi_meoh_b3lyp_6-31g         #B3LYP point charge gradient test
 grad_rpsb_meoh_rhf_321g             #RHF point charge gradient test
 grad_ohrad_b3lyp_631gss             #UDFT B3LYP gradient test
-opt_wat_rhf_631g	            #RHF geometry optimization test with s and p basis functions
-opt_wat_rhf_ccpvdz	            #RHF geometry test with s, p and d basis functions
-opt_nh4_pbe_def2svp                 #DFT geometry test with s, p and d basis functions
-opt_hsoh_pbe0_def2svp               #DFT DL-Find geometry test with s, p and d basis functions
-opt_c3h4_rhf_631g                   #RHF DL-Find geometry test with s and p basis functions
+opt_wat_rhf_631g	            #RHF geometry optimization test with s and p basis functions (Legacy optimizer)
+opt_wat_rhf_ccpvdz	            #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_nh4_pbe_def2svp                 #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer)
+opt_hsoh_pbe0_def2svp               #DFT DL-FIND geometry optimization test with s, p and d basis functions
+opt_c3h4_rhf_631g                   #RHF DL-FIND geometry optimization test with s and p basis functions
+opt_caffeine_b3lyp_3-21g            #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates)
 opt_c2h5rad_b3lyp_631gss            #UDFT B3LYP DL-FIND geometry optimization
-opt_c2hrad_uhf_ccpvdz               #UHF DL-Find geometry test with s, p and d basis functions
+opt_c2hrad_uhf_ccpvdz               #UHF DL-FIND geometry optimization test with s, p and d basis functions
 api_water_rhf_631g                  #API test
diff --git a/tools/runtest b/tools/runtest
@@ -307,15 +307,16 @@ print_test_info(){
     grad_ncnaip_b3lyp_631gss)             testinfo="NAIP2-MeOH: DFT point charge gradient test: s and p basis functions";;
     grad_rpsb_meoh_rhf_321g)              testinfo="RPSB-MeOH: RHF point charge gradient test: s and p basis functions";;
     grad_ohrad_b3lyp_631gss)              testinfo="OH radical: UDFT B3LYP gradient test";;
-    opt_wat_rhf_631g)                     testinfo="Water: RHF geometry optimization test: s and p basis functions";;
-    opt_wat_rhf_ccpvdz)                   testinfo="Water: RHF geometry optimization test: s, p and d basis functions";;
-    opt_wat_b3lyp_ccpvtz)                 testinfo="Water: RHF geometry optimization test: s, p, d and f basis functions";;
-    opt_nh4_pbe_def2svp)                  testinfo="NH4+: DFT geometry optimization test: s, p and d basis functions";;
-    opt_merad_b3lyp_631gss)               testinfo="Methyl radical: UDFT B3LYP geometry optimization test";;
-    opt_hsoh_pbe0_def2svp)                testinfo="Oxadisulfane: DFT DL-Find geometry optimization test with s, p and d basis functions";;
-    opt_c3h4_rhf_631g)                    testinfo="Allene: RHF DL-Find geometry optimization test with s and p basis functions";;
+    opt_wat_rhf_631g)                     testinfo="Water: RHF geometry optimization test: s and p basis functions (Legacy optimizer)";;
+    opt_wat_rhf_ccpvdz)                   testinfo="Water: RHF geometry optimization test: s, p and d basis functions (Legacy optimizer)";;
+    opt_wat_b3lyp_ccpvtz)                 testinfo="Water: RHF geometry optimization test: s, p, d and f basis functions (Legacy optimizer)";;
+    opt_nh4_pbe_def2svp)                  testinfo="NH4+: DFT geometry optimization test: s, p and d basis functions (Legacy optimizer)";;
+    opt_caffeine_b3lyp_3-21g)             testinfo="Caffeine: DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (Baker test set)";;
+    opt_merad_b3lyp_631gss)               testinfo="Methyl radical: UDFT B3LYP geometry optimization test (Legacy optimizer)";;
+    opt_hsoh_pbe0_def2svp)                testinfo="Oxadisulfane: DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions";;
+    opt_c3h4_rhf_631g)                    testinfo="Allene: RHF DL-FIND geometry optimization test with s and p basis functions";;
     opt_c2h5rad_b3lyp_631gss)             testinfo="Ethyl radical: UDFT B3LYP DL-FIND geometry optimization test";;
-    opt_c2hrad_uhf_ccpvdz)                testinfo="Ethynyl radical: UHF DL-Find geometry optimization test with s, p and d basis functions";;
+    opt_c2hrad_uhf_ccpvdz)                testinfo="Ethynyl radical: UHF DL-FIND geometry optimization test with s, p and d basis functions";;
     api_water_rhf_631g)                   testinfo="Water: API test";;
   esac