Serenity: add numerical polarizability unit test

.pre-commit-config.yaml

@@ -37,6 +37,7 @@ repos:
               ^Psi3|
               ^Psi4|
               ^QChem|
+              ^Serenity|
               ^Turbomole|
               ^XTB
           )

Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.in

@@ -0,0 +1,17 @@
++system 
+ name trp_polar
+ geometry trp_polar.xyz
+ method hf
+ +basis
+  label sto-3g
+ -basis
+-system
+
++task scf
+ act trp_polar
+-task
+
++task ff
+ act trp_polar
+ frequency 0.0
+-task

Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar.xyz

@@ -0,0 +1,29 @@
+27
+
+N     -0.0699826875    0.3321987191    0.2821283177
+C      1.3728035449    0.0970713322   -0.0129587739
+C      2.0969275417   -0.0523593054    1.3682652221
+O      3.1382490088   -0.6563684788    1.5380162924
+C      1.9529664597    1.3136139853   -0.7956021969
+H      1.8442727348    2.2050605044   -0.1801631789
+H      1.3455899915    1.4594935008   -1.6885689523
+C      3.4053646872    1.1270611844   -1.1918075237
+C      4.4845249667    1.6235038050   -0.5598918002
+N      5.6509089647    1.2379326369   -1.2284610654
+H      6.6009314349    1.4112351003   -0.9028629397
+C      5.2921619642    0.4356274269   -2.3131617003
+C      3.8942019475    0.3557998019   -2.3263315791
+C      3.2659168792   -0.3832607567   -3.3431309548
+H      2.1864306677   -0.4577058843   -3.3815918670
+C      4.0381762333   -1.0087512639   -4.2870993776
+H      3.5696890585   -1.5824763141   -5.0755609734
+C      5.4445159165   -0.9194874753   -4.2519002882
+H      6.0229926396   -1.4277973542   -5.0130007062
+C      6.0869576238   -0.2024044961   -3.2767702726
+H      7.1656650647   -0.1287762497   -3.2458650647
+H      4.5457621618    2.2425310766    0.3253979653
+H     -0.5159777859    0.7478905868   -0.5487661007
+H      1.5420526570   -0.8143939718   -0.5935463196
+H     -0.5302278747   -0.5823989653    0.4084507634
+O      1.4575846656    0.5996887308    2.4093500287
+H      0.5990015339    0.8842421241    2.0047830456

Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.energies.res

@@ -0,0 +1,6 @@
+System_ID 1781977802317327514
+ENUM_INDEX  ENERGY
+         5  957.1063341336
+         6  -2825.4350827233
+       102  1194.7052106679
+       601  0.0000000000

Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.settings

@@ -0,0 +1,134 @@
+#=======================================================
+# NOTE:
+# This file contains the entire list of settings
+#  that were stored in one instance of the Settings
+#  class.
+# The settings given here have not necessarily been
+#  used, e.g. a functional might not have been needed.
+#  in a HF calculations.
+#=======================================================
++system
+NAME trp_polar
+IDENTIFIER 1781977802317327514
+PATH ./trp_polar/
+CHARGE 0
+IGNORECHARGE false
+SPIN 0
+GEOMETRY trp_polar.xyz
+SCFMODE RESTRICTED
+METHOD HF
++dft
+FUNCTIONAL BP86
+DISPERSION NONE
+-dft
++customfunc
+IMPL LIBXC
+MIXINGFACTORS { 1 }
+HFEXCHANGERATIO 0
+HFCORRELRATIO 0
+LREXCHANGERATIO 0
+MU 0
+SSSCALING 1
+OSSCALING 1
+-customfunc
++scf
+INITIALGUESS ATOMSCF
+MAXCYCLES 100
+WRITERESTART 5
+ENERGYTHRESHOLD 5e-08
+RMSDTHRESHOLD 1e-08
+DAMPING SERIES
+SERIESDAMPINGSTART 0.7
+SERIESDAMPINGEND 0.2
+SERIESDAMPINGSTEP 0.05
+SERIESDAMPINGINITIALSTEPS 2
+STATICDAMPINGFACTOR 0.7
+ENDDAMPERR 0.05
+USELEVELSHIFT true
+USEOFFDIAGLEVELSHIFT false
+MINIMUMLEVELSHIFT 0
+DIISFLUSH 1000
+DIISSTARTERROR 0.05
+DIISMAXSTORE 10
+DIISTHRESHOLD 5e-07
+CANORTHTHRESHOLD 1e-07
+USEADIIS false
+ALLOWNOTCONVERGED false
+ROHF NONE
+SUHFLAMBDA 0.01
+DEGENERACYTHRESHOLD 0
+BREAKUNRESTRICTEDSYMMETRY true
+-scf
++basis
+LABEL STO-3G
+AUXJLABEL RI_J_WEIGEND
+MAKESPHERICALBASIS true
+INTEGRALTHRESHOLD 0
+INTEGRALINCREMENTTHRESHOLDSTART 1e-08
+INTEGRALINCREMENTTHRESHOLDEND 0
+INCREMENTALSTEPS 5
+BASISLIBPATH /home/eric/data/spack/opt/spack/linux-zen/serenity-1.6.3-vu2kaq4mij3tqh2j4tdegq2njom5624d/share/serenity/data/basis/
+FIRSTECP 37
+DENSFITJ RI
+DENSFITK NONE
+DENSFITLRK NONE
+DENSFITCORR RI
+CDTHRESHOLD 1e-06
+EXTENDSPHERICALACDSHELLS SIMPLE
+INTCONDITION -1
+SECONDCD 1e-08
+CDOFFSET 0.01
+-basis
++grid
+GRIDTYPE SSF
+RADIALGRIDTYPE AHLRICHS
+SPHERICALGRIDTYPE LEBEDEV
+BLOCKSIZE 128
+ACCURACY 4
+SMALLGRIDACCURACY 2
+BLOCKAVETHRESHOLD 1e-11
+BASFUNCRADIALTHRESHOLD 1e-09
+WEIGHTTHRESHOLD 1e-14
+SMOOTHING 3
+GRIDPOINTSORTING true
+-grid
++efield
+USE false
+ANALYTICAL false
+POS1 { 0 0 0 }
+POS2 { 0 0 1 }
+DISTANCE 50
+NRINGS 50
+RADIUS 1
+FIELDSTRENGTH 0.001
+-efield
++pcm
+USE false
+CAVITY DELLEY
+SCALING true
+RADIITYPE BONDI
+MINRADIUS 0.377
+SOLVERTYPE CPCM
+SOLVENT H2O
+CORRECTION 0
+PROBERADIUS 1
+EPS 1
+PATCHLEVEL 0
+MINDISTANCE 0.2
+OVERLAPFACTOR 0.7
+CACHESIZE 128
+LLARGE 7
+LSMALL 4
+ALPHA 50
+PROJECTIONCUTOFF 5
+ONECAVITY false
+CONNECTIVITYFACTOR 2
+NUMBERDENSITY 1
+TEMPERATURE 298.15
+CAVITYFORMATION false
+CAVITYPROBERADIUS 5
+SAVECHARGES false
+-pcm
++extcharges
+-extcharges
+-system

Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.xyz

@@ -0,0 +1,29 @@
+27
+ID: 1781977802317327514
+N  -0.069982687500  0.332198719100  0.282128317700
+C  1.372803544900  0.097071332200  -0.012958773900
+C  2.096927541700  -0.052359305400  1.368265222100
+O  3.138249008800  -0.656368478800  1.538016292400
+C  1.952966459700  1.313613985300  -0.795602196900
+H  1.844272734800  2.205060504400  -0.180163178900
+H  1.345589991500  1.459493500800  -1.688568952300
+C  3.405364687200  1.127061184400  -1.191807523700
+C  4.484524966700  1.623503805000  -0.559891800200
+N  5.650908964700  1.237932636900  -1.228461065400
+H  6.600931434900  1.411235100300  -0.902862939700
+C  5.292161964200  0.435627426900  -2.313161700300
+C  3.894201947500  0.355799801900  -2.326331579100
+C  3.265916879200  -0.383260756700  -3.343130954800
+H  2.186430667700  -0.457705884300  -3.381591867000
+C  4.038176233300  -1.008751263900  -4.287099377600
+H  3.569689058500  -1.582476314100  -5.075560973400
+C  5.444515916500  -0.919487475300  -4.251900288200
+H  6.022992639600  -1.427797354200  -5.013000706200
+C  6.086957623800  -0.202404496100  -3.276770272600
+H  7.165665064700  -0.128776249700  -3.245865064700
+H  4.545762161800  2.242531076600  0.325397965300
+H  -0.515977785900  0.747890586800  -0.548766100700
+H  1.542052657000  -0.814393971800  -0.593546319600
+H  -0.530227874700  -0.582398965300  0.408450763400
+O  1.457584665600  0.599688730800  2.409350028700
+H  0.599001533900  0.884242124100  2.004783045600

regressionfiles.yaml

@@ -1117,6 +1117,9 @@ regressions:
   - loc_entry: QChem/QChem5.4/fsm_ring_closing_10_3_cg.out
   - loc_entry: QChem/QChem5.4/fsm_ring_closing_4_3_cg.out
   - loc_entry: QChem/QChem6.1/td_bnparaben+h.out
+  - loc_entry: Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.out
+    tests:
+      - ReferencePolarTest
   - loc_entry: Turbomole/Turbomole7.2/au2_n22_cl_+_bp86-d3bj-deftzvp
   - loc_entry: Turbomole/Turbomole7.2/dvb_gopt_b3-lyp_Gaussian
   - loc_entry: Turbomole/Turbomole7.4/benzene_cubes