tests: adjust NRE for physconst update

psi4 · Sep 29, 2018 · 45f0477 · 45f0477
1 parent 575d0fb
commit 45f0477
Show file tree

Hide file tree

Showing 49 changed files with 52 additions and 52 deletions.
diff --git a/tests/castup1/input.dat b/tests/castup1/input.dat
@@ -1,6 +1,6 @@
 #! Test of SAD/Cast-up (mainly not dying due to file weirdness)
 
-nucenergy =   8.80146552997207 #TEST
+nucenergy =   8.8014655646     #TEST
 refenergy = -76.02141844515491 #TEST
 
 molecule h2o {

diff --git a/tests/cbs-delta-energy/input.dat b/tests/cbs-delta-energy/input.dat
@@ -1,6 +1,6 @@
 #! Extrapolated energies with delta correction
 
-nucenergy_ref =   5.1767335623    #TEST
+nucenergy_ref =   5.1767335826  #TEST
 
 molecule hf {
     F

diff --git a/tests/cbs-xtpl-energy/input.dat b/tests/cbs-xtpl-energy/input.dat
@@ -1,7 +1,7 @@
 #! Extrapolated water energies
 import numpy as np
 
-nucenergy_ref =   8.801465529972    #TEST
+nucenergy_ref =   8.8014655646      #TEST
 scf_dz_ref    = -76.0213974638      #TEST
 scf_tzvp_ref  = -76.0531455176      #TEST
 scf_adtz_ref  = -76.059124724830    #TEST

diff --git a/tests/cbs-xtpl-freq/input.dat b/tests/cbs-xtpl-freq/input.dat
@@ -1,7 +1,7 @@
 #! Various gradients for a strained helium dimer and water molecule
 import numpy as np
 
-nucenergy_ref = 9.16819326039
+nucenergy_ref = 9.1681932964
 
 molecule h2o {
   O

diff --git a/tests/cbs-xtpl-gradient/input.dat b/tests/cbs-xtpl-gradient/input.dat
@@ -17,7 +17,7 @@ ref_mp2_dtz = psi4.core.Matrix.from_list(    #TEST
                [[ 0.0,  0.0,   0.01155124],  #TEST
                 [ 0.0,  0.0,  -0.01155124]]) #TEST
 
-nucenergy_ref = 1.17594935242
+nucenergy_ref = 1.1759493570
 
 molecule he_dimer {
     He 0 0 0

diff --git a/tests/cbs-xtpl-opt/input.dat b/tests/cbs-xtpl-opt/input.dat
@@ -15,7 +15,7 @@ set {
 }
 
 h2.update_geometry()
-compare_values(0.529177208590000, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
+compare_values(0.5291772107, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
 
 optimize('SCF/cc-pVDZ')
 compare_values(0.747953788665, h2.R, 4, "[1] SCF/cc-pVDZ Optimized R")  #TEST

diff --git a/tests/cbs-xtpl-wrapper/input.dat b/tests/cbs-xtpl-wrapper/input.dat
@@ -4,7 +4,7 @@ import numpy as np
 
 # <<<  energies  >>>
 
-nucenergy_ref =   8.801465529972    #TEST
+nucenergy_ref =   8.8014655646      #TEST
 scf_dz_ref =    -76.0213974638      #TEST
 scf_tzvp_ref =  -76.0531455176      #TEST
 scf_adtz_ref =  -76.059124724830    #TEST
@@ -87,7 +87,7 @@ ref_mp2_dtz = psi4.core.Matrix.from_list([  #TEST
     [0.0, 0.0, -0.01155124]  #TEST
 ])  #TEST
 
-nucenergy_ref = 1.17594935242
+nucenergy_ref = 1.1759493570
 
 molecule he_dimer {
     He 0 0 0
@@ -145,7 +145,7 @@ set {
 }
 
 h2.update_geometry()
-compare_values(0.529177208590000, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
+compare_values(0.5291772107, h2.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
 
 optimize(cbs, scf_wfn='SCF', scf_basis='cc-pvdz')
 compare_values(0.747953788665, h2.R, 4, "[17] SCF/cc-pVDZ Optimized R")  #TEST

diff --git a/tests/cc10/input.dat b/tests/cc10/input.dat
@@ -18,7 +18,7 @@ set {
 
 energy('ccsd')
 
-enuc   =  18.91527043470638  #TEST
+enuc   =  18.9152705091      #TEST
 escf   = -92.19555660616889  #TEST
 eccsd  =  -0.28134621116616  #TEST
 etotal = -92.47690281733487  #TEST

diff --git a/tests/cepa1/input.dat b/tests/cepa1/input.dat
@@ -14,7 +14,7 @@ set {
 }
 energy('cepa(1)')
 
-refnuc     = 8.80146552997       #TEST
+refnuc     =   8.8014655646      #TEST
 refscf     = -76.02141844515494  #TEST
 refcepa1   = -0.214363572651     #TEST
 

diff --git a/tests/cepa2/input.dat b/tests/cepa2/input.dat
@@ -17,7 +17,7 @@ set {
 }
 energy('acpf')
 
-refnuc     = 8.80146552997      #TEST
+refnuc     =  8.8014655646      #TEST
 refscf     = -76.02141844515494 #TEST
 refacpf    = -0.214525653223    #TEST
 refDipACPF = 1.94427077135      #TEST

diff --git a/tests/cfour/dfmp2-1/input.dat b/tests/cfour/dfmp2-1/input.dat
@@ -1,7 +1,7 @@
 #! MP2/cc-PVDZ computation of formic acid dimer binding energy
 #! using automatic counterpoise correction.  Monomers are specified using Cartesian coordinates.
 
-Enuc = 235.946620315069168  #TEST
+Enuc = 235.94662124     #TEST
 Ecp = -0.0224253222183  #TEST
 
 molecule formic_dim {

diff --git a/tests/ci-multi/input.dat b/tests/ci-multi/input.dat
@@ -6,7 +6,7 @@ molecule bh {
   H 1 1.23
 }
 
-refnuc   =   2.1511268642      #TEST
+refnuc   =   2.1511268726      #TEST
 refscf   = -25.12532286332371  #TEST
 refcisd  = -25.2116609689696   #TEST
 refcisdt = -25.2134121049042   #TEST

diff --git a/tests/ci-property/input.dat b/tests/ci-property/input.dat
@@ -29,7 +29,7 @@ set {
 
 no3.update_geometry()
 no3.print_out()
-compare_values(115.503632390134896, no3.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
+compare_values(115.5036328441, no3.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
 
 props = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES',
          'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES',

diff --git a/tests/cisd-h2o+-0/input.dat b/tests/cisd-h2o+-0/input.dat
@@ -1,6 +1,6 @@
 #! 6-31G** H2O+ Test CISD Energy Point
 
-refnuc   =   8.8046866186391  #TEST
+refnuc   =   8.8046866532     #TEST
 refscf   = -75.6213422266812  #TEST
 refci    = -75.7850671871149  #TEST
 refcorr  = refci - refscf     #TEST

diff --git a/tests/cisd-h2o+-1/input.dat b/tests/cisd-h2o+-1/input.dat
@@ -1,6 +1,6 @@
 #! 6-31G** H2O+ Test CISD Energy Point
 
-refnuc   =   8.8046866186391  #TEST
+refnuc   =   8.8046866532     #TEST
 refscf   = -75.6213422266812  #TEST
 refci    = -75.7850671871149  #TEST
 refcorr  = refci - refscf     #TEST

diff --git a/tests/cisd-h2o+-2/input.dat b/tests/cisd-h2o+-2/input.dat
@@ -1,6 +1,6 @@
 #! 6-31G** H2O+ Test CISD Energy Point
 
-refnuc   =   8.8046866186391  #TEST
+refnuc   =   8.8046866532     #TEST
 refscf   = -75.6213422266812  #TEST
 refci    = -75.7850671871149  #TEST
 refcorr  = refci - refscf     #TEST

diff --git a/tests/cisd-h2o-clpse/input.dat b/tests/cisd-h2o-clpse/input.dat
@@ -1,6 +1,6 @@
 #! 6-31G** H2O Test CISD Energy Point with subspace collapse
 
-refnuc   =  8.804686618639053 #TEST
+refnuc   =   8.8046866532 #TEST
 refscf   = -76.01729655528302 #TEST
 refci    = -76.2198474493046 #TEST
 refcorr  = refci - refscf    #TEST

diff --git a/tests/cisd-sp-2/input.dat b/tests/cisd-sp-2/input.dat
@@ -1,6 +1,6 @@
 #! 6-31G** H2O Test CISD Energy Point
 
-refnuc   =   8.8046866186391  #TEST
+refnuc   =   8.8046866532     #TEST
 refscf   = -76.0172965552830  #TEST
 refci    = -76.2198474486343  #TEST
 refcorr  = refci - refscf     #TEST

diff --git a/tests/cisd-sp/input.dat b/tests/cisd-sp/input.dat
@@ -1,6 +1,6 @@
 #! 6-31G** H2O Test CISD Energy Point
 
-refnuc   =   8.8046866186391  #TEST
+refnuc   =   8.8046866532     #TEST
 refscf   = -76.0172965552830  #TEST
 refci    = -76.2198474486342  #TEST
 refcorr  = refci - refscf     #TEST

diff --git a/tests/dcft1/input.dat b/tests/dcft1/input.dat
@@ -2,7 +2,7 @@
 #! simultaneous update of the orbitals and cumulant, using DIIS extrapolation.
 #! Four-virtual integrals are handled in the MO Basis.
 
-refnuc      =  0.66147151073750 #TEST
+refnuc      =  0.66147151334 #TEST
 refscf      = -5.71032245823742 #TEST
 refmp2      = -5.76128209224125 #TEST
 # DC-06

diff --git a/tests/dcft2/input.dat b/tests/dcft2/input.dat
@@ -2,7 +2,7 @@
 #! two-step update of the orbitals and cumulant, using DIIS extrapolation.
 #! Four-virtual integrals are handled in the MO Basis.
 
-refnuc      =  0.66147151073750 #TEST
+refnuc      =  0.66147151334    #TEST
 refscf      = -5.71032245823742 #TEST
 refmp2      = -5.76128209224125 #TEST
 refdcftscf  = -5.62714230598082 #TEST

diff --git a/tests/dcft3/input.dat b/tests/dcft3/input.dat
@@ -2,7 +2,7 @@
 #! simultaneous update of the orbitals and cumulant, using DIIS extrapolation.
 #! Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.
 
-refnuc      =  0.66147151073750 #TEST
+refnuc      =  0.66147151334    #TEST
 refscf      = -5.71032245823742 #TEST
 refmp2      = -5.76128209224125 #TEST
 refdcftscf  = -5.62714230598082 #TEST

diff --git a/tests/dfmp2-1/input.dat b/tests/dfmp2-1/input.dat
@@ -1,7 +1,7 @@
 #! Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy
 #! using automatic counterpoise correction.  Monomers are specified using Cartesian coordinates.
 
-Enuc = 235.946620315069168 #TEST
+Enuc = 235.94662124        #TEST
 Ecp  = -0.0224119246       #TEST
 
 molecule formic_dim {

diff --git a/tests/dfmp2-ecp/input.dat b/tests/dfmp2-ecp/input.dat
@@ -1,6 +1,6 @@
 #! Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.
 
-refnuc =   45.86202474447                                                                #TEST
+refnuc =   45.862024925                                                                  #TEST
 refall = -457.47320868249                                                                #TEST
 reffzc = -457.38127218548                                                                #TEST
 reffHe = -457.47130951838                                                                #TEST

diff --git a/tests/dfscf-bz2/input.dat b/tests/dfscf-bz2/input.dat
@@ -1,6 +1,6 @@
 #! Benzene Dimer DF-HF/cc-pVDZ
 
-refnuc =  618.28964308647255 #TEST
+refnuc =  618.2896455167     #TEST
 refscf = -461.43943376500806 #TEST
 
 molecule bz2 {

diff --git a/tests/fci-tdm-2/input.dat b/tests/fci-tdm-2/input.dat
@@ -1,6 +1,6 @@
 #! BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
 
-refnuc   =   4.91953818754668 #TEST
+refnuc   =   4.9195382069     #TEST
 refscf   = -25.94361431841737 #TEST
 refci1   = -26.0272269243438  #TEST
 refcorr1 =  refci1 - refscf   #TEST

diff --git a/tests/fci-tdm/input.dat b/tests/fci-tdm/input.dat
@@ -1,6 +1,6 @@
 #! He2+ FCI/cc-pVDZ Transition Dipole Moment
 
-refnuc   =   0.705569611453  #TEST
+refnuc   =   0.7055696142    #TEST
 refscf   =  -4.816603103707  #TEST
 refci1   =  -4.883262085443  #TEST
 refcorr1 =  refci1 - refscf  #TEST

diff --git a/tests/fsapt-allterms/input.dat b/tests/fsapt-allterms/input.dat
@@ -52,7 +52,7 @@ energy('fisapt0')
 keys = ['Enuc', 'Eelst', 'Eexch', 'Eind', 'Edisp', 'Etot']  #TEST
 
 Eref = {  #TEST
-    'Enuc'  : 474.748080304143684,     #TEST
+    'Enuc'  : 474.7480822,     #TEST
     'Eelst' : -0.002069850948615226,   #TEST
     'Eexch' : 0.006873900478860527,    #TEST
     'Eind'  : -0.0007820179915634428,  #TEST

diff --git a/tests/fsapt1/input.dat b/tests/fsapt1/input.dat
@@ -50,7 +50,7 @@ energy('fisapt0')
 keys = ['Enuc', 'Eelst', 'Eexch', 'Eind', 'Edisp', 'Etot']  #TEST
 
 Eref = {  #TEST
-    'Enuc'  : 805.117733746067756,  #TEST
+    'Enuc'  : 805.1177369,  #TEST
     'Eelst' :  -0.01449385168,      #TEST
     'Eexch' :  +0.01572480431,      #TEST
     'Eind'  :  -0.00445604001,      #TEST

diff --git a/tests/ghosts/input.dat b/tests/ghosts/input.dat
@@ -2,7 +2,7 @@
 #! using explicit specification of ghost atoms.  This is equivalent to the dfmp2_1 sample
 #! but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.
 
-Enuc = 235.946620315069168 #TEST
+Enuc = 235.94662124         #TEST
 Ecp  = -0.0224119246       #TEST
 
 molecule formic_dim {

diff --git a/tests/isapt1/input.dat b/tests/isapt1/input.dat
@@ -97,7 +97,7 @@ energy('fisapt0')
 keys = ['Enuc', 'Eelst', 'Eexch', 'Eind', 'Edisp', 'Etot']  #TEST
 
 Eref = {  #TEST
-    'Enuc'  : 338.311173124900847,  #TEST
+    'Enuc'  : 338.3111745,  #TEST
     'Eelst' :  -0.01408984519,      #TEST
     'Eexch' :  +0.01776897764,      #TEST
     'Eind'  :  -0.00520103160,      #TEST

diff --git a/tests/isapt2/input.dat b/tests/isapt2/input.dat
@@ -53,7 +53,7 @@ energy('fisapt0')
 keys = ['Enuc', 'Eelst', 'Eexch', 'Eind', 'Edisp', 'Etot']  #TEST
 
 Eref = {  #TEST
-    'Enuc'  : 338.311173124900847,  #TEST
+    'Enuc'  : 338.3111745,  #TEST
     'Eelst' :  -0.01408984519,      #TEST
     'Eexch' :  +0.01776897764,      #TEST
     'Eind'  :  -0.00520103160,      #TEST

diff --git a/tests/mcscf3/input.dat b/tests/mcscf3/input.dat
@@ -1,6 +1,6 @@
 #! RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
 
-refnuc =   9.32942148818371   #TEST
+refnuc =   9.329421524854     #TEST
 refscf = -76.02361501946214   #TEST
 
 molecule h2o {

diff --git a/tests/mints4/input.dat b/tests/mints4/input.dat
@@ -3,7 +3,7 @@
 #! to the same fragment or not.  Note that the Cartesian specification must come before the ZMatrix entries
 #! because the former define absolute positions, while the latter are relative.
 
-refENuc   = 268.617178206572646  #TEST
+refENuc   = 268.6171792624 #TEST
 
 molecule dimer {
 1 1

diff --git a/tests/mints6/input.dat b/tests/mints6/input.dat
@@ -1,7 +1,7 @@
 #! Patch of a glycine with a methyl group, to make alanine, then DF-SCF 
 #! energy calculation with the cc-pVDZ basis set
 
-eNuc =  256.652780316346650  #TEST
+eNuc =  256.6527813252       #TEST
 eSCF = -321.8674683375353425 #TEST
 
 molecule alanine {

diff --git a/tests/mints8/input.dat b/tests/mints8/input.dat
@@ -1,7 +1,7 @@
 #! Patch of a glycine with a methyl group, to make alanine, then DF-SCF 
 #! energy calculation with the cc-pVDZ basis set
 
-eNuc =  256.652780316346650  #TEST
+eNuc =  256.6527813          #TEST
 eSCF = -321.8674683375353425 #TEST
 
 molecule alanine {

diff --git a/tests/mp2-property/input.dat b/tests/mp2-property/input.dat
@@ -14,7 +14,7 @@ set {
 
 nos.update_geometry()
 nos.print_out()
-compare_values(63.696959614277581, nos.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
+compare_values(63.6969598646, nos.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
 
 props = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES',
          'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES',

diff --git a/tests/mpn-bh/input.dat b/tests/mpn-bh/input.dat
@@ -2,7 +2,7 @@
 #! M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)
 
 # Test MP(10) at its equilibrium geometry
-refnuc      =   2.1101925597355 #TEST
+refnuc      =   2.1101925680    #TEST
 refscf      = -25.1262628711449 #TEST
 refci_10    = -25.2183501083948 #TEST
 refcorr_10  = refci_10 - refscf #TEST
@@ -28,7 +28,7 @@ compare_values(refcorr_10, get_variable("CURRENT CORRELATION ENERGY"), 8, "MP(10
 clean()
 
 # Now test MP(19) at its equilibrium geometry
-refnuc     =   2.1108491172106 #TEST
+refnuc     =   2.1108491255    #TEST
 refscf     = -25.1262688035365 #TEST
 refci_19   = -25.2184321372791 #TEST
 refcorr_19 = refci_19 - refscf #TEST

diff --git a/tests/pywrap-db3/input.dat b/tests/pywrap-db3/input.dat
@@ -1,6 +1,6 @@
 #! Test that Python Molecule class processes geometry like psi4 Molecule class.
 
-ref_nre = 268.617178206572646  #TEST
+ref_nre = 268.6171792624 #TEST
 ref_geom = psi4.Matrix.from_list(
       [[   0.710500000000,    -0.794637665924,    -1.230622098778],
        [   1.421000000000,    -0.794637665924,     0.000000000000],

diff --git a/tests/pywrap-molecule/input.dat b/tests/pywrap-molecule/input.dat
@@ -118,7 +118,7 @@ test_qcdb()
 
 mol = qcdb.Molecule(mol2)
 mol.update_geometry()
-ans = ["Mol2 Dimer", 256.652780316, 0, 1]
+ans = ["Mol2 Dimer", 256.6527813, 0, 1]
 origfrag = mol
 test_qcdb()
 ans = ["Mol2 MonoA CP", 144.483917787, 0, 1]

diff --git a/tests/rasci-c2-active/input.dat b/tests/rasci-c2-active/input.dat
@@ -2,7 +2,7 @@
 #! specifying the active space, either with the ACTIVE keyword, or
 #! with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC
 
-refnuc   =  15.2403036073920  #TEST
+refnuc   =  15.2403036673     #TEST
 refscf   = -75.3870408916852  #TEST
 refci    = -75.5535266390568  #TEST
 refcorr  = refci - refscf     #TEST

diff --git a/tests/rasci-h2o/input.dat b/tests/rasci-h2o/input.dat
@@ -1,6 +1,6 @@
 #! RASCI/6-31G** H2O Energy Point
 
-refnuc   =   8.8046866186391 #TEST
+refnuc   =   8.8046866532    #TEST
 refscf   = -76.0172965552830 #TEST
 refci    = -76.0296830125389 #TEST
 refcorr  = refci - refscf    #TEST

diff --git a/tests/sad1/input.dat b/tests/sad1/input.dat
@@ -3,7 +3,7 @@
 #! specify guess=sad to the SCF module's (or global) options in order to use a SAD guess. The
 #! test is first performed in C2v symmetry, and then in C1.
 
-Nref  =   8.841020130083360  #TEST
+Nref  =   8.8410201648       #TEST
 E1ref = -75.973425           #TEST
 Eref  = -76.01678947133706   #TEST