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tests: adjust NRE for physconst update

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loriab committed Sep 4, 2018
1 parent 575d0fb commit 45f047737ef1918a13d46e9a430e67c35b78763e
Showing with 52 additions and 52 deletions.
  1. +1 −1 tests/castup1/input.dat
  2. +1 −1 tests/cbs-delta-energy/input.dat
  3. +1 −1 tests/cbs-xtpl-energy/input.dat
  4. +1 −1 tests/cbs-xtpl-freq/input.dat
  5. +1 −1 tests/cbs-xtpl-gradient/input.dat
  6. +1 −1 tests/cbs-xtpl-opt/input.dat
  7. +3 −3 tests/cbs-xtpl-wrapper/input.dat
  8. +1 −1 tests/cc10/input.dat
  9. +1 −1 tests/cepa1/input.dat
  10. +1 −1 tests/cepa2/input.dat
  11. +1 −1 tests/cfour/dfmp2-1/input.dat
  12. +1 −1 tests/ci-multi/input.dat
  13. +1 −1 tests/ci-property/input.dat
  14. +1 −1 tests/cisd-h2o+-0/input.dat
  15. +1 −1 tests/cisd-h2o+-1/input.dat
  16. +1 −1 tests/cisd-h2o+-2/input.dat
  17. +1 −1 tests/cisd-h2o-clpse/input.dat
  18. +1 −1 tests/cisd-sp-2/input.dat
  19. +1 −1 tests/cisd-sp/input.dat
  20. +1 −1 tests/dcft1/input.dat
  21. +1 −1 tests/dcft2/input.dat
  22. +1 −1 tests/dcft3/input.dat
  23. +1 −1 tests/dfmp2-1/input.dat
  24. +1 −1 tests/dfmp2-ecp/input.dat
  25. +1 −1 tests/dfscf-bz2/input.dat
  26. +1 −1 tests/fci-tdm-2/input.dat
  27. +1 −1 tests/fci-tdm/input.dat
  28. +1 −1 tests/fsapt-allterms/input.dat
  29. +1 −1 tests/fsapt1/input.dat
  30. +1 −1 tests/ghosts/input.dat
  31. +1 −1 tests/isapt1/input.dat
  32. +1 −1 tests/isapt2/input.dat
  33. +1 −1 tests/mcscf3/input.dat
  34. +1 −1 tests/mints4/input.dat
  35. +1 −1 tests/mints6/input.dat
  36. +1 −1 tests/mints8/input.dat
  37. +1 −1 tests/mp2-property/input.dat
  38. +2 −2 tests/mpn-bh/input.dat
  39. +1 −1 tests/pywrap-db3/input.dat
  40. +1 −1 tests/pywrap-molecule/input.dat
  41. +1 −1 tests/rasci-c2-active/input.dat
  42. +1 −1 tests/rasci-h2o/input.dat
  43. +1 −1 tests/sad1/input.dat
  44. +1 −1 tests/scf-property/input.dat
  45. +1 −1 tests/scf2/input.dat
  46. +1 −1 tests/scf3/input.dat
  47. +1 −1 tests/scf5/input.dat
  48. +1 −1 tests/stability2/input.dat
  49. +1 −1 tests/zaptn-nh2/input.dat
View
@@ -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 {
@@ -1,6 +1,6 @@
#! Extrapolated energies with delta correction
nucenergy_ref = 5.1767335623 #TEST
nucenergy_ref = 5.1767335826 #TEST
molecule hf {
F
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
View
@@ -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
View
@@ -14,7 +14,7 @@ set {
}
energy('cepa(1)')
refnuc = 8.80146552997 #TEST
refnuc = 8.8014655646 #TEST
refscf = -76.02141844515494 #TEST
refcepa1 = -0.214363572651 #TEST
View
@@ -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
@@ -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 {
View
@@ -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
@@ -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',
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
View
@@ -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
View
@@ -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
View
@@ -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
View
@@ -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
View
@@ -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 {
@@ -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
@@ -1,6 +1,6 @@
#! Benzene Dimer DF-HF/cc-pVDZ
refnuc = 618.28964308647255 #TEST
refnuc = 618.2896455167 #TEST
refscf = -461.43943376500806 #TEST
molecule bz2 {
@@ -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
View
@@ -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
@@ -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
View
@@ -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
View
@@ -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 {
View
@@ -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
View
@@ -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
View
@@ -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 {
View
@@ -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
View
@@ -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 {
View
@@ -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 {
@@ -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',
View
@@ -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
@@ -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],
@@ -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]
@@ -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
@@ -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
View
@@ -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
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