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tests: none-NRE changes for physconst update

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loriab committed Sep 4, 2018
1 parent 45f0477 commit 39b4165ccabe620ce4ebe455a8a414603c7cb6b2
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@@ -43,8 +43,8 @@ set {
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
fin_diff = psi4.Matrix.from_list([ #TEST
[ 0.000000000000, 0.000000000000, 0.03761157104212], # FINITE DIFFERENCE 5 POINT FORMULA
[ 0.000000000000, 0.000000000000, -0.03761157104212]
[ 0.00000000000000, 0.00000000000000, 0.03761158318898], # FINITE DIFFERENCE 5 POINT FORMULA
[ 0.00000000000000, 0.00000000000000, -0.03761158318898]
])
compare_matrices(analytic, fin_diff, 8, "2. RHF-CCSD(T) gradient comparison with finite differences") #TEST
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@@ -1,11 +1,11 @@
#! RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input.
#! After the computation, the checkpoint file is renamed, using the PSIO handler.
refnuc = 2.64588604295000 #TEST
refscf = -25.10354689697916 #TEST
refccsd = -0.10026580394658 #TEST
ref_t = -0.00209093345229 #TEST
reftotal = -25.20590363437792 #TEST
refnuc = 2.645886053350000 #TEST
refscf = -25.103546895776532 #TEST
refccsd = -0.100265803933538 #TEST
ref_t = -0.002090933450070 #TEST
reftotal = -25.205903633160133 #TEST
molecule bh {
b 0.0000 0.0000 0.0000
View
@@ -1,11 +1,11 @@
#! RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input.
#! This version tests the FROZEN_DOCC option explicitly
refnuc = 2.64588604295000 #TEST
refscf = -25.10354689697916 #TEST
refccsd = -0.10026580394658 #TEST
ref_t = -0.00209093345229 #TEST
reftotal = -25.20590363437792 #TEST
refnuc = 2.645886053350000 #TEST
refscf = -25.103546895776532 #TEST
refccsd = -0.100265803933538 #TEST
ref_t = -0.002090933450070 #TEST
reftotal = -25.205903633160133 #TEST
molecule bh {
b 0.0000 0.0000 0.0000
View
@@ -24,11 +24,11 @@ set {
energy('ccsd(t)')
enuc = 18.91527043470638 #TEST
escf = -92.19555660616878 #TEST
eccsd = -0.28492292236582 #TEST
e_t = -0.01406303578471 #TEST
etotal = -92.49454256431926 #TEST
enuc = 18.915270509055325 #TEST
escf = -92.195556606951840 #TEST
eccsd = -0.284922921400590 #TEST
e_t = -0.014063035624904 #TEST
etotal = -92.494542563977362 #TEST
compare_values(enuc, CN.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(escf, get_variable("SCF total energy"), 9, "SCF energy") #TEST
View
@@ -5,26 +5,26 @@
#! four-virtual case is avoided.
#! The computation is then repeated using the DC-12 functional with the same algorithms.
refscf = -98.190834079292387 #TEST
refmp2 = -98.202705508819363 #TEST
refscf = -98.19083407904691 #TEST
refmp2 = -98.20270550851 #TEST
refdcftscf = -98.164839047679820 #TEST
refdcft = -98.2078192401319967 #TEST
refdcft = -98.207819239792457 #TEST
# DC-12 #TEST
refdcftscfexact = -98.165972603361965 #TEST
refdcftexact = -98.207614955904603 #TEST
refdcftexact = -98.207614955568658 #TEST
# ODC-06 #TEST
refodc06scf = -98.161561565771748 #TEST
refodc06 = -98.2086151665222360 #TEST
refodc06 = -98.208615166162005 #TEST
# ODC-12 #TEST
refodc12scf = -98.163060134490195 #TEST
refodc12 = -98.2083640708414407 #TEST
refodc12 = -98.208364070486851 #TEST
# ODC-13
refodc13scf = -98.162361155505053 #TEST
refodc13 = -98.2084516176586817 #TEST
refodc13 = -98.208451617301733 #TEST
molecule HF {
1 2
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@@ -4,20 +4,20 @@
#! In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for
#! four-virtual case is avoided.
refscf = -55.185167931335101 #TEST
refmp2 = -55.231284743677058 #TEST
refscf = -55.18516793198418 #TEST
refmp2 = -55.231284743990052 #TEST
# ODC-12 #TEST
refodc12scf = -55.086226756314794 #TEST
refodc12 = -55.2508135884410478 #TEST
refodc12_lambda_3 = -0.0002588245379959 #TEST
refodc12_total = -55.2510724129790134 #TEST
refodc12scf = -55.086226757816547 #TEST
refodc12 = -55.250813588581103 #TEST
refodc12_lambda_3 = -0.000258824532244 #TEST
refodc12_total = -55.251072413113349 #TEST
# ODC-13
refodc13scf = -55.082458005628837 #TEST
refodc13 = -55.2513190823393856 #TEST
refodc13_lambda_3 = -0.0002684062910043 #TEST
refodc13_total = -55.2515874886303919 #TEST
refodc13scf = -55.082458007246863 #TEST
refodc13 = -55.251319082467731 #TEST
refodc13_lambda_3 = -0.000268406284863 #TEST
refodc13_total = -55.251587488752591 #TEST
molecule NH3 {
1 2
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@@ -6,12 +6,12 @@
#! are transformed into MO basis.
# UHF-ODC-12 #TEST
refscf_uhf = -76.0266030959050312 #TEST
refscf_uhf = -76.0266030961285679 #TEST
refmp2_uhf = -76.230809106995821 #TEST
refodc12_uhf = -76.241636548124134 #TEST
# RHF-ODC-12 #TEST
refscf_rhf = -76.0266030959050596 #TEST
refscf_rhf = -76.02660309612853 #TEST
refmp2_rhf = -76.230809106995864 #TEST
refodc12_rhf = -76.241636548124106 #TEST
View
@@ -4,9 +4,9 @@
# This will remove the 32 file in each iteration of the for loop
psi4_io.set_specific_retention(32,False)
refnuc = 0.587974676211111 #TEST
refscf = [ -1.1163920251650830, -1.118727560574628 ] #TEST
refmp2 = [ -1.1441651453612438, -1.151194028513022 ] #TEST
refnuc = 0.587974678522222 #TEST
refscf = [ -1.11639202566179, -1.11872756109405 ] #TEST
refmp2 = [ -1.1441651458266191, -1.1511940290102121 ] #TEST
molecule h2 {
0 1
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@@ -13,7 +13,7 @@ set {
}
energy('g2')
refg2 = -76.332048079709 #TEST
refgibbs = -76.349644891507 #TEST
refgibbs = -76.349644857811 #TEST
compare_values(refg2, get_variable("G2 TOTAL ENERGY"), 8, "G2 energy (0 K)") #TEST
compare_values(refgibbs, get_variable("G2 FREE ENERGY"), 8, "G2 free energy (298 K)") #TEST
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@@ -1,8 +1,8 @@
#! ROHF 6-31G** energy of the $^{3}B@@1$ state of CH2, with Z-matrix input. The occupations
#! are specified explicitly.
nucenergy = 6.64841891890875 #TEST
refenergy = -38.91136934915929 #TEST
nucenergy = 6.6484189450 #TEST
refenergy = -38.911369348139 #TEST
molecule ch2 {
0 3
View
@@ -1,7 +1,7 @@
#! TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
nucenergy = 68.2595076754 #TEST
refenergy = -224.3593901378 #TEST
nucenergy = 68.25950794368 #TEST
refenergy = -224.359390138403 #TEST
molecule ozone {
O
View
@@ -2,8 +2,8 @@
#! and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically
#! lowered to account for the different basis sets.
refnuc = 204.01995737868003 #TEST
refscf = -228.95763005849557 #TEST
refnuc = 204.01995818061 #TEST
refscf = -228.95763005900784 #TEST
molecule bz {
X
View
@@ -6,10 +6,10 @@
# The latter is somewhat dicey, you never know what
# you are going to find.
Enuc = 8.80146552997207 #TEST
Enuc = 8.8014655646 #TEST
E0 = -76.02141844515498 #TEST
E56_singlet = -75.27755067036694 #TEST
E46_singlet = -75.09192785217635 #TEST
E56_singlet = -75.27755066735338 #TEST
E46_singlet = -75.09192784859950 #TEST
E56_triplet = -75.79200709963571 #TEST
# Standard water molecule
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@@ -3,10 +3,10 @@
#! atoms, fixed parameters, updated parameters, and separate charge/multiplicity
#! specifiers for each monomer. One-electron properties computed for dimer and one monomer.
refENuc = [ 268.617178206587084, 13.021346299597003, #TEST
258.850941286554473, 13.021346299596999 ] #TEST
refESCF = [ -303.20625701081264, -75.32040649154762, #TEST
-303.20499967316636, -75.32040649154514 ] #TEST
refENuc = [ 268.6171792624, 13.021346350778909, #TEST
258.850942303987608, 13.0213463507789093 ] #TEST
refESCF = [ -303.20625701463621, -75.32040649282145, #TEST
-303.20499967720298, -75.32040649282028 ] #TEST
refDipY = [ 17.7759552887, 2.2770512884, 21.6845920985, 2.2770512884 ] #TEST
refQuadYY = [ 25.4523671288, -5.5116358496, 57.3954213176, -5.5116358496 ] #TEST
View
@@ -11,7 +11,7 @@ refs = { #TEST
"HEXADECAPOLE YYYY" : -125.8099936, #TEST
"HEXADECAPOLE YYZZ" : -173.3928634, #TEST
"HEXADECAPOLE ZZZZ" : -734.9573332, #TEST
"64-pole XXXXXX" : -21130.5034747, #TEST
"64-pole XXXXXX" : -21130.5032507, #TEST
"64-pole XXXXYY" : -2311.6456652, #TEST
"64-pole XXXXZZ" : -3874.2709600, #TEST
"64-pole XXYYYY" : -719.9876535, #TEST
@@ -20,7 +20,7 @@ refs = { #TEST
"64-pole YYYYYY" : -1078.4447403, #TEST
"64-pole YYYYZZ" : -719.9876489, #TEST
"64-pole YYZZZZ" : -2311.6456540, #TEST
"64-pole ZZZZZZ" : -20544.1205697 #TEST
"64-pole ZZZZZZ" : -20544.1203620 #TEST
} #TEST
esps = [-14.719268873580, -14.719268873580, -14.719268878548, -14.719268873580, #TEST
-14.719268878548, -14.719268873580, -1.093963383542, -1.093963383542, #TEST
@@ -159,9 +159,9 @@
# PSI4's Total Gradient
Total_G_psi4 = psi4.core.Matrix.from_list([
[ 0.000000000000, -0.000000000000, -0.097441440379],
[-0.000000000000, -0.086300100260, 0.048720720189],
[-0.000000000000, 0.086300100260, 0.048720720189]
[ 0.000000000000, 0.00000000000000, -0.09744143723018],
[ 0.000000000000, -0.08630009812231, 0.04872071861516],
[ 0.000000000000, 0.08630009812231, 0.04872071861516],
])
G_python_Total_mat = psi4.core.Matrix.from_array(Gradient["Total"])
psi4.compare_matrices(Total_G_psi4, G_python_Total_mat, 10, "RHF_TOTAL_GRADIENT_TEST") #TEST
@@ -265,15 +265,15 @@
Mat.print_out()
H_psi4 = psi4.core.Matrix.from_list([
[ 0.07613952484989, 0.00000000000000, 0.00000000000000,-0.03806976242497, 0.00000000000000,-0.00000000000000,-0.03806976242497,-0.00000000000000, 0.00000000000000],
[ 0.00000000000000, 0.48290536165172,-0.00000000000000,-0.00000000000000,-0.24145268082589, 0.15890015082364, 0.00000000000000,-0.24145268082590,-0.15890015082364],
[ 0.00000000000000,-0.00000000000000, 0.43734495429393,-0.00000000000000, 0.07344233387869,-0.21867247714697,-0.00000000000000,-0.07344233387869,-0.21867247714697],
[-0.03806976242497,-0.00000000000000,-0.00000000000000, 0.04537741867538,-0.00000000000000, 0.00000000000000,-0.00730765625041, 0.00000000000000,-0.00000000000000],
[ 0.00000000000000,-0.24145268082589, 0.07344233387869,-0.00000000000000, 0.25786500091002,-0.11617124235117, 0.00000000000000,-0.01641232008412, 0.04272890847247],
[-0.00000000000000, 0.15890015082364,-0.21867247714697, 0.00000000000000,-0.11617124235117, 0.19775197798054, 0.00000000000000,-0.04272890847247, 0.02092049916645],
[-0.03806976242497, 0.00000000000000,-0.00000000000000,-0.00730765625041, 0.00000000000000, 0.00000000000000, 0.04537741867538,-0.00000000000000, 0.00000000000000],
[-0.00000000000000,-0.24145268082590,-0.07344233387869, 0.00000000000000,-0.01641232008412,-0.04272890847247,-0.00000000000000, 0.25786500091002, 0.11617124235117],
[ 0.00000000000000,-0.15890015082364,-0.21867247714697,-0.00000000000000, 0.04272890847247, 0.02092049916645, 0.00000000000000, 0.11617124235117, 0.19775197798054]
[ 0.07613952269361, -0.00000000000000, -0.00000000000011, -0.03806976134686, 0.00000000000009, 0.00000000000006, -0.03806976134685, -0.00000000000009, 0.00000000000006],
[-0.00000000000000, 0.48290537237134, -0.00000000000000, 0.00000000000005, -0.24145268618572, 0.15890015585447, -0.00000000000005, -0.24145268618572, -0.15890015585447],
[-0.00000000000011, -0.00000000000000, 0.43734495978407, 0.00000000000006, 0.07344233774235, -0.21867247989206, 0.00000000000006, -0.07344233774235, -0.21867247989205],
[-0.03806976134686, 0.00000000000005, 0.00000000000006, 0.04537741758844, -0.00000000000007, -0.00000000000004, -0.00730765624159, 0.00000000000002, -0.00000000000001],
[ 0.00000000000009, -0.24145268618572, 0.07344233774235, -0.00000000000007, 0.25786500659260, -0.11617124679841, -0.00000000000002, -0.01641232040687, 0.04272890905606],
[ 0.00000000000006, 0.15890015585447, -0.21867247989206, -0.00000000000004, -0.11617124679841, 0.19775198076992, -0.00000000000001, -0.04272890905606, 0.02092049912214],
[-0.03806976134685, -0.00000000000005, 0.00000000000006, -0.00730765624159, -0.00000000000002, -0.00000000000001, 0.04537741758844, 0.00000000000007, -0.00000000000004],
[-0.00000000000009, -0.24145268618572, -0.07344233774235, 0.00000000000002, -0.01641232040687, -0.04272890905606, 0.00000000000007, 0.25786500659260, 0.11617124679841],
[ 0.00000000000006, -0.15890015585447, -0.21867247989205, -0.00000000000001, 0.04272890905606, 0.02092049912214, -0.00000000000004, 0.11617124679841, 0.19775198076991],
])
H_python_mat = psi4.core.Matrix.from_array(Hessian)
@@ -5,8 +5,8 @@
psi4.set_output_file("output.dat", False)
refnuc = 204.01995737868003 #TEST
refscf = -228.95763005849557 #TEST
refnuc = 204.01995818061 #TEST
refscf = -228.95763005900784 #TEST
bz = psi4.geometry("""
X
View
@@ -1,7 +1,7 @@
#! SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF
#! and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.
Eref = [ 85.189064196429101, -0.00359915058, 0.00362911158, #TEST
Eref = [ 85.1890645313, -0.00359915058, 0.00362911158, #TEST
-0.00083137117, -0.00150542374, -0.00230683391 ] #TEST
molecule ethene_ethyne {
View
@@ -1,7 +1,7 @@
#! UHF and broken-symmetry UHF energy for molecular hydrogen.
refENuc = 0.17639240286333 #TEST
refSCF = -0.82648407747362 #TEST
refENuc = 0.17639240356 #TEST
refSCF = -0.82648407827446 #TEST
refBSSCF = -0.99872135103903 #TEST
molecule h2 {
View
@@ -1,7 +1,7 @@
#! Water-Argon complex with ECP present; check of energies and forces.
nucenergy = 23.253113522963400 #TEST
refenergy = -96.673557940220277 #TEST
nucenergy = 23.2531136144 #TEST
refenergy = -96.67355794046748 #TEST
molecule arwater {
Ar 0.000000000000 0.000000000000 3.000000000000
View
@@ -1,7 +1,7 @@
#! RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
nucenergy = 2.64588604295000 #TEST
refenergy = -25.1035468969791 #TEST
nucenergy = 2.6458860533 #TEST
refenergy = -25.10354689562797 #TEST
molecule bh {
b 0.0000 0.0000 0.0000
View
@@ -3,11 +3,11 @@
#! that are updated during the potential energy surface scan, and then the same procedure is performed
#! using polar coordinates, converted to Cartesian coordinates.
refENuc = [ 9.785885838936569, 9.780670106434425, 8.807297255042920, #TEST
8.802603095790996, 8.006633868220828, 8.002366450719077 ] #TEST
refENuc = [ 9.78588587740, 9.780670144878629, 8.807297289661147, #TEST
8.802603130390768, 8.006633899691952, 8.002366482173423 ] #TEST
refSCF = [ -76.02132544789552, -76.02170973316878, -76.02148196836463, #TEST
-76.02145796257284, -75.99010402297635, -75.98979578551810 ] #TEST
refSCF = [ -76.02132544702374, -76.02170973231352, -76.02148196912412, #TEST
-76.0214579633461369, -75.99010402473729, -75.98979578728871 ] #TEST
# Define the points on the potential energy surface using standard Python list functions
Rvals = [ 0.9, 1.0, 1.1 ]
@@ -18,8 +18,8 @@ for h in range(0,4): #TEST
for i in range(0,2): #TEST
ref.set(h,i,0,ref_vals_sym[h * 2 + i]) #TEST
nucenergy = 2.64588604295000 #TEST
refenergy = -24.6562185615315 #TEST
nucenergy = 2.6458860533 #TEST
refenergy = -24.65621856015634 #TEST
molecule bh {
1 2
@@ -53,7 +53,7 @@ ref_vals_sym = [ [ 0.128037 ], #TEST
ref = psi4.Matrix.from_list(ref_vals_sym) #TEST
refenergy = -24.78964070898462 #TEST
refenergy = -24.78964070773015 #TEST
molecule bh {
1 2
View
@@ -32,7 +32,7 @@ Eind = psi4.get_variable("SAPT IND ENERGY") #TEST
Edisp = psi4.get_variable("SAPT DISP ENERGY") #TEST
ET = psi4.get_variable("SAPT0 TOTAL ENERGY") #TEST
Eref = [ 85.189064196429, -0.003378388762, 0.003704416103, #TEST
Eref = [ 85.1890645313, -0.003378388762, 0.003704416103, #TEST
-0.000889316601, -0.001672292164, -0.002235581423 ] #TEST
#psi4.print_variables() #TEST

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