diff --git a/benchmarks/K222_G200/Conquest_input b/benchmarks/K222_G200/Conquest_input new file mode 100644 index 000000000..a54028468 --- /dev/null +++ b/benchmarks/K222_G200/Conquest_input @@ -0,0 +1,14 @@ +AtomMove.TypeOfRun static +IO.Coordinates coords.dat +IO.Iprint 0 +IO.WriteOutToFile F +General.CheckDFT T +Grid.GridCutoff 200 +Diag.MPMesh T +Diag.MPMeshX 2 +Diag.MPMeshY 2 +Diag.MPMeshZ 2 +General.NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 28.086 Si +%endblock diff --git a/benchmarks/K222_G200/Si.ion b/benchmarks/K222_G200/Si.ion new file mode 100644 index 000000000..1caa7de81 --- /dev/null +++ b/benchmarks/K222_G200/Si.ion @@ -0,0 +1,6001 @@ + + + Git Branch: develop; tag, hash: v1.0.1-pre-29-g2779f383 + Date generated : 2020/07/01 at 15:31 + + + Hamann code version : v3.3.1 + Hamann input file name: Si.in (appended at end of file) + Core radii (bohr) : l=0 1.600 l=1 1.710 l=2 1.900 + 2 valence shells : 3s 3p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +Si basis set with GGA PBE96 functional +n = 3, l = 0, 2 zetas + Radii: 7.12 4.02 +n = 3, l = 1, 2 zetas + Radii: 7.12 4.02 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 7.12 + + + Si pb nrl pcec + + +Si # Element symbol +Si # Label + 14.00 # Atomic number + 4.0000000000 # Valence charge + 28.0900000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 2 6 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 713 0.0100006048242287 7.1204306348508490 + 0.00000000000 0.11968765962 + 0.01000060482 0.11973798391 + 0.02000120965 0.11988895399 + 0.03000181447 0.12014056114 + 0.04000241930 0.12049278966 + 0.05000302412 0.12094561504 + 0.06000362895 0.12149900152 + 0.07000423377 0.12215289898 + 0.08000483859 0.12290723922 + 0.09000544342 0.12376193175 + 0.10000604824 0.12471685901 + 0.11000665307 0.12577187127 + 0.12000725789 0.12692678110 + 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4.54953436858 0.00000000103 + 4.55955536939 0.00000000064 + 4.56957637020 0.00000000029 + 4.57959737101 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39736 4 9 6.40000 +1 1.71000 -0.14998 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.50000 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/K222_G200/coords.dat b/benchmarks/K222_G200/coords.dat new file mode 100644 index 000000000..329bfea1a --- /dev/null +++ b/benchmarks/K222_G200/coords.dat @@ -0,0 +1,69 @@ + 20.525067 0.000000 0.000000 + 0.000000 20.525067 0.000000 + 0.000000 0.000000 20.525067 +64 + 0.00000 0.00000 0.00000 1 T T T + 0.00000 0.25000 0.25000 1 T T T + 0.25000 0.25000 0.00000 1 T T T + 0.25000 0.00000 0.25000 1 T T T + 0.37500 0.12500 0.37500 1 T T T + 0.12500 0.12500 0.12500 1 T T T + 0.12500 0.37500 0.37500 1 T T T + 0.37500 0.37500 0.12500 1 T T T + 0.00000 0.00000 0.50000 1 T T T + 0.00000 0.25000 0.75000 1 T T T + 0.25000 0.25000 0.50000 1 T T T + 0.25000 0.00000 0.75000 1 T T T + 0.37500 0.12500 0.87500 1 T T T + 0.12500 0.12500 0.62500 1 T T T + 0.12500 0.37500 0.87500 1 T T T + 0.37500 0.37500 0.62500 1 T T T + 0.00000 0.50000 0.00000 1 T T T + 0.00000 0.75000 0.25000 1 T T T + 0.25000 0.75000 0.00000 1 T T T + 0.25000 0.50000 0.25000 1 T T T + 0.37500 0.62500 0.37500 1 T T T + 0.12500 0.62500 0.12500 1 T T T + 0.12500 0.87500 0.37500 1 T T T + 0.37500 0.87500 0.12500 1 T T T + 0.00000 0.50000 0.50000 1 T T T + 0.00000 0.75000 0.75000 1 T T T + 0.25000 0.75000 0.50000 1 T T T + 0.25000 0.50000 0.75000 1 T T T + 0.37500 0.62500 0.87500 1 T T T + 0.12500 0.62500 0.62500 1 T T T + 0.12500 0.87500 0.87500 1 T T T + 0.37500 0.87500 0.62500 1 T T T + 0.50000 0.00000 0.00000 1 T T T + 0.50000 0.25000 0.25000 1 T T T + 0.75000 0.25000 0.00000 1 T T T + 0.75000 0.00000 0.25000 1 T T T + 0.87500 0.12500 0.37500 1 T T T + 0.62500 0.12500 0.12500 1 T T T + 0.62500 0.37500 0.37500 1 T T T + 0.87500 0.37500 0.12500 1 T T T + 0.50000 0.00000 0.50000 1 T T T + 0.50000 0.25000 0.75000 1 T T T + 0.75000 0.25000 0.50000 1 T T T + 0.75000 0.00000 0.75000 1 T T T + 0.87500 0.12500 0.87500 1 T T T + 0.62500 0.12500 0.62500 1 T T T + 0.62500 0.37500 0.87500 1 T T T + 0.87500 0.37500 0.62500 1 T T T + 0.50000 0.50000 0.00000 1 T T T + 0.50000 0.75000 0.25000 1 T T T + 0.75000 0.75000 0.00000 1 T T T + 0.75000 0.50000 0.25000 1 T T T + 0.87500 0.62500 0.37500 1 T T T + 0.62500 0.62500 0.12500 1 T T T + 0.62500 0.87500 0.37500 1 T T T + 0.87500 0.87500 0.12500 1 T T T + 0.50000 0.50000 0.50000 1 T T T + 0.50000 0.75000 0.75000 1 T T T + 0.75000 0.75000 0.50000 1 T T T + 0.75000 0.50000 0.75000 1 T T T + 0.87500 0.62500 0.87500 1 T T T + 0.62500 0.62500 0.62500 1 T T T + 0.62500 0.87500 0.87500 1 T T T + 0.87500 0.87500 0.62500 1 T T T + diff --git a/benchmarks/K222_G200/output_K222_G200_8proc b/benchmarks/K222_G200/output_K222_G200_8proc new file mode 100644 index 000000000..b4da2c0ee --- /dev/null +++ b/benchmarks/K222_G200/output_K222_G200_8proc @@ -0,0 +1,205 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 20.5251 a0 x 20.5251 a0 x 20.5251 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 0.0000 0.0000 0.0000 1 + 2 0.0000 5.1313 5.1313 1 + 3 5.1313 5.1313 0.0000 1 + 4 5.1313 0.0000 5.1313 1 + 5 7.6969 2.5656 7.6969 1 + 6 2.5656 2.5656 2.5656 1 + 7 2.5656 7.6969 7.6969 1 + 8 7.6969 7.6969 2.5656 1 + 9 0.0000 0.0000 10.2625 1 + 10 0.0000 5.1313 15.3938 1 + 11 5.1313 5.1313 10.2625 1 + 12 5.1313 0.0000 15.3938 1 + 13 7.6969 2.5656 17.9594 1 + 14 2.5656 2.5656 12.8282 1 + 15 2.5656 7.6969 17.9594 1 + 16 7.6969 7.6969 12.8282 1 + 17 0.0000 10.2625 0.0000 1 + 18 0.0000 15.3938 5.1313 1 + 19 5.1313 15.3938 0.0000 1 + 20 5.1313 10.2625 5.1313 1 + 21 7.6969 12.8282 7.6969 1 + 22 2.5656 12.8282 2.5656 1 + 23 2.5656 17.9594 7.6969 1 + 24 7.6969 17.9594 2.5656 1 + 25 0.0000 10.2625 10.2625 1 + 26 0.0000 15.3938 15.3938 1 + 27 5.1313 15.3938 10.2625 1 + 28 5.1313 10.2625 15.3938 1 + 29 7.6969 12.8282 17.9594 1 + 30 2.5656 12.8282 12.8282 1 + 31 2.5656 17.9594 17.9594 1 + 32 7.6969 17.9594 12.8282 1 + 33 10.2625 0.0000 0.0000 1 + 34 10.2625 5.1313 5.1313 1 + 35 15.3938 5.1313 0.0000 1 + 36 15.3938 0.0000 5.1313 1 + 37 17.9594 2.5656 7.6969 1 + 38 12.8282 2.5656 2.5656 1 + 39 12.8282 7.6969 7.6969 1 + 40 17.9594 7.6969 2.5656 1 + 41 10.2625 0.0000 10.2625 1 + 42 10.2625 5.1313 15.3938 1 + 43 15.3938 5.1313 10.2625 1 + 44 15.3938 0.0000 15.3938 1 + 45 17.9594 2.5656 17.9594 1 + 46 12.8282 2.5656 12.8282 1 + 47 12.8282 7.6969 17.9594 1 + 48 17.9594 7.6969 12.8282 1 + 49 10.2625 10.2625 0.0000 1 + 50 10.2625 15.3938 5.1313 1 + 51 15.3938 15.3938 0.0000 1 + 52 15.3938 10.2625 5.1313 1 + 53 17.9594 12.8282 7.6969 1 + 54 12.8282 12.8282 2.5656 1 + 55 12.8282 17.9594 7.6969 1 + 56 17.9594 17.9594 2.5656 1 + 57 10.2625 10.2625 10.2625 1 + 58 10.2625 15.3938 15.3938 1 + 59 15.3938 15.3938 10.2625 1 + 60 15.3938 10.2625 15.3938 1 + 61 17.9594 12.8282 17.9594 1 + 62 12.8282 12.8282 12.8282 1 + 63 12.8282 17.9594 17.9594 1 + 64 17.9594 17.9594 12.8282 1 + Using a MP mesh for k-points: 2 x 2 x 2 + + This job was run on 2023/04/20 at 11:38 +0100 + Code was compiled on 2023/01/20 at 11:25 +0000 + Version comment: Git Branch: master; tag, hash: v1.1 + + Job title: + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.143 a0 x 0.143 a0 x 0.143 a0 + + Number of species: 1 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 28.086 4.000 7.269 13 Si | + -------------------------------------------------------- + + The calculation will be performed on 8 processes + + The functional used will be GGA PBE96 + + PulayMixSC: Reached SCF tolerance of 0.42456E-06 after 5 iterations + | Number of electrons = 256.000756 + |* Harris-Foulkes energy = -270.518271210513319 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 0.0000000000 -0.0000000000 + force: 2 -0.0000000000 -0.0000000000 -0.0000000000 + force: 3 -0.0000000000 -0.0000000000 0.0000000000 + force: 4 -0.0000000000 0.0000000000 -0.0000000000 + force: 5 -0.0000000000 -0.0000000000 -0.0000000000 + force: 6 -0.0000000000 -0.0000000000 0.0000000000 + force: 7 -0.0000000000 -0.0000000000 -0.0000000000 + force: 8 -0.0000000000 -0.0000000000 -0.0000000000 + force: 9 0.0000000000 0.0000000000 -0.0000000000 + force: 10 -0.0000000000 -0.0000000000 0.0000000000 + force: 11 -0.0000000000 -0.0000000000 0.0000000000 + force: 12 -0.0000000000 0.0000000000 0.0000000000 + force: 13 -0.0000000000 -0.0000000000 0.0000000000 + force: 14 -0.0000000000 -0.0000000000 0.0000000000 + force: 15 -0.0000000000 -0.0000000000 0.0000000000 + force: 16 -0.0000000000 -0.0000000000 0.0000000000 + force: 17 0.0000000000 0.0000000000 -0.0000000000 + force: 18 -0.0000000000 0.0000000000 -0.0000000000 + force: 19 -0.0000000000 0.0000000000 0.0000000000 + force: 20 -0.0000000000 0.0000000000 -0.0000000000 + force: 21 -0.0000000000 0.0000000000 -0.0000000000 + force: 22 -0.0000000000 0.0000000000 0.0000000000 + force: 23 -0.0000000000 0.0000000000 -0.0000000000 + force: 24 -0.0000000000 0.0000000000 -0.0000000000 + force: 25 0.0000000000 0.0000000000 -0.0000000000 + force: 26 -0.0000000000 0.0000000000 0.0000000000 + force: 27 -0.0000000000 0.0000000000 0.0000000000 + force: 28 -0.0000000000 0.0000000000 0.0000000000 + force: 29 -0.0000000000 0.0000000000 0.0000000000 + force: 30 -0.0000000000 0.0000000000 0.0000000000 + force: 31 -0.0000000000 0.0000000000 0.0000000000 + force: 32 -0.0000000000 0.0000000000 0.0000000000 + force: 33 0.0000000000 0.0000000000 -0.0000000000 + force: 34 -0.0000000000 -0.0000000000 -0.0000000000 + force: 35 0.0000000000 -0.0000000000 0.0000000000 + force: 36 0.0000000000 0.0000000000 -0.0000000000 + force: 37 0.0000000000 -0.0000000000 -0.0000000000 + force: 38 0.0000000000 -0.0000000000 0.0000000000 + force: 39 0.0000000000 -0.0000000000 -0.0000000000 + force: 40 0.0000000000 -0.0000000000 -0.0000000000 + force: 41 0.0000000000 -0.0000000000 -0.0000000000 + force: 42 0.0000000000 -0.0000000000 0.0000000000 + force: 43 0.0000000000 -0.0000000000 0.0000000000 + force: 44 0.0000000000 0.0000000000 0.0000000000 + force: 45 0.0000000000 -0.0000000000 0.0000000000 + force: 46 0.0000000000 -0.0000000000 0.0000000000 + force: 47 0.0000000000 -0.0000000000 0.0000000000 + force: 48 0.0000000000 -0.0000000000 0.0000000000 + force: 49 0.0000000000 0.0000000000 -0.0000000000 + force: 50 -0.0000000000 0.0000000000 -0.0000000000 + force: 51 0.0000000000 0.0000000000 0.0000000000 + force: 52 0.0000000000 0.0000000000 -0.0000000000 + force: 53 0.0000000000 0.0000000000 -0.0000000000 + force: 54 0.0000000000 0.0000000000 0.0000000000 + force: 55 0.0000000000 0.0000000000 -0.0000000000 + force: 56 0.0000000000 0.0000000000 -0.0000000000 + force: 57 0.0000000000 0.0000000000 -0.0000000000 + force: 58 -0.0000000000 0.0000000000 0.0000000000 + force: 59 0.0000000000 0.0000000000 0.0000000000 + force: 60 0.0000000000 0.0000000000 0.0000000000 + force: 61 0.0000000000 0.0000000000 0.0000000000 + force: 62 0.0000000000 0.0000000000 0.0000000000 + force: 63 0.0000000000 -0.0000000000 0.0000000000 + force: 64 0.0000000000 0.0000000000 0.0000000000 + + force: Maximum force : 0.00000000(Ha/a0) on atom 59 in z direction + force: Force Residual: 0.00000000 Ha/a0 + force: Total stress: -2.88441726 -2.88441726 -2.88441726 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + XC functional: Perdew1996 + + Max total mem use is 1616.222 MB + + Total run time was: 325.778 seconds diff --git a/benchmarks/matrix_multiply/Conquest_input b/benchmarks/matrix_multiply/Conquest_input new file mode 100644 index 000000000..31bf9fe79 --- /dev/null +++ b/benchmarks/matrix_multiply/Conquest_input @@ -0,0 +1,11 @@ +AtomMove.TypeOfRun static +IO.Coordinates coords.dat +IO.Iprint 0 +Grid.GridCutoff 200 +DM.SolutionMethod ordern +DM.L_range 16.0 +minE.MixedLSelfConsistent T +General.NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 28.086 Si +%endblock diff --git a/benchmarks/matrix_multiply/README.md b/benchmarks/matrix_multiply/README.md new file mode 100644 index 000000000..4834e74e3 --- /dev/null +++ b/benchmarks/matrix_multiply/README.md @@ -0,0 +1,10 @@ +# Testing different matrix multiplication kernels + +This system can be used for profiling different matrix multiplication kernels. +Those can be chosen with the `MULT_KERN` variable in `system.make`. + +The additional coordinate files `si_XYZ.xtl` can be used to test weak scaling and +would work well for increasing the number of nodes: `si_222.xtl` is the same as `coords.dat` +and has 64 atoms. This means it would run well on anywhere from 2MPI/4OpenMP to 8MPI/1OpenMP. +With the rest of the `xtl` files, we double the number of atoms each time, and would need +to double the number of processes. \ No newline at end of file diff --git a/benchmarks/matrix_multiply/Si.ion b/benchmarks/matrix_multiply/Si.ion new file mode 100644 index 000000000..c6ca4f41d --- /dev/null +++ b/benchmarks/matrix_multiply/Si.ion @@ -0,0 +1,4476 @@ + + + Git Branch: f-develop-test-suite; tag, hash: v1.0.5-pre-291-g8e81519f + Date generated : 2023/05/23 at 15:05 + + + Hamann code version : v3.3.1 + Hamann input file name: Si.in (appended at end of file) + Core radii (bohr) : l=0 1.600 l=1 1.710 l=2 1.900 + 2 valence shells : 3s 3p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +Si basis set with GGA PBE96 functional +n = 3, l = 0, 1 zetas + Radii: 7.12 +n = 3, l = 1, 1 zetas + Radii: 7.12 + + + Si pb nrl pcec + + +Si # Element symbol +Si # Label + 14.00 # Atomic number + 4.0000000000 # Valence charge + 28.0900000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 2 6 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 713 0.0100006048242287 7.1204306348508490 + 0.00000000000 0.11968765962 + 0.01000060482 0.11973798391 + 0.02000120965 0.11988895399 + 0.03000181447 0.12014056114 + 0.04000241930 0.12049278966 + 0.05000302412 0.12094561504 + 0.06000362895 0.12149900152 + 0.07000423377 0.12215289898 + 0.08000483859 0.12290723922 + 0.09000544342 0.12376193175 + 0.10000604824 0.12471685901 + 0.11000665307 0.12577187127 + 0.12000725789 0.12692678110 + 0.13000786271 0.12818135764 + 0.14000846754 0.12953532067 + 0.15000907236 0.13098833457 + 0.16000967719 0.13254000231 + 0.17001028201 0.13418985951 + 0.18001088684 0.13593736863 + 0.19001149166 0.13778191347 + 0.20001209648 0.13972279396 + 0.21001270131 0.14175922140 + 0.22001330613 0.14389031415 + 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a/benchmarks/water_64mols/Conquest_input b/benchmarks/water_64mols/Conquest_input new file mode 100644 index 000000000..7285bd5e9 --- /dev/null +++ b/benchmarks/water_64mols/Conquest_input @@ -0,0 +1,50 @@ +IO.Title Water static test, DZ, GridCutoff=50Ha +IO.Coordinates H2O_coord.in +IO.FractionalAtomicCoords F +IO.Iprint 1 +General.DistanceUnits Angstrom +IO.WriteOutToFile F + +Process.Job coo +Process.CoordFormat cell + +## General Parameters +General.NumberOfSpecies 2 +General.PartitionMethod Hilbert + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SCTolerance 1.0e-8 +minE.LTolerance 1.0e-6 +minE.MixedLSelfConsistent T + +##Integration Grid +Grid.GridCutoff 100 + +## Finding Density Matrix +#DM.SolutionMethod diagon +#Diag.MPMesh T +#Diag.MPMeshX 2 +#Diag.MPMeshY 2 +#Diag.MPMeshZ 2 +DM.SolutionMethod ordern +DM.L_range 12.0 +DM.InvSTolerance 0.1 + +## Atomic Information +# This first block should make the matrix multiplication +# heavier numerically (each atom has more functions) +#%block ChemicalSpeciesLabel +#1 15.99 O_SZP +#2 1.00 H_SZP +#%endblock ChemicalSpeciesLabel +# This second block is 8x faster and less heavy +%block ChemicalSpeciesLabel +1 15.99 O_SZ +2 1.00 H_SZ +%endblock ChemicalSpeciesLabel diff --git a/benchmarks/water_64mols/H2O_coord.in b/benchmarks/water_64mols/H2O_coord.in new file mode 100644 index 000000000..a355fedda --- /dev/null +++ b/benchmarks/water_64mols/H2O_coord.in @@ -0,0 +1,196 @@ + 13.9340 0.0000000000 0.0000000000 + 0.0000000000 13.9340 0.0000000000 + 0.0000000000 0.0000000000 13.9340 + 192 + 12.235322 1.376642 10.869880 1 T T T + 6.445390 3.706940 8.650794 1 T T T + 0.085977 2.181322 8.276663 1 T T T + 12.052554 2.671366 2.147199 1 T T T + 12.250036 4.190930 12.092014 1 T T T + 7.187422 0.959062 4.733469 1 T T T + 8.346457 7.210040 4.667644 1 T T T + 12.361546 11.527875 8.106887 1 T T T + 3.299984 4.440816 9.193275 1 T T T + 2.855829 3.759909 6.552815 1 T T 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/dev/null +++ b/benchmarks/water_64mols/H_SZ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: release-v1.2; tag, hash: v1.1-138-g90471318 + Date generated : 2023/09/12 at 11:57 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 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6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/water_64mols/H_SZP.ion b/benchmarks/water_64mols/H_SZP.ion new file mode 100644 index 000000000..d397ed469 --- /dev/null +++ b/benchmarks/water_64mols/H_SZP.ion @@ -0,0 +1,3055 @@ + + + Git Branch: release-v1.2; tag, hash: v1.1-138-g90471318 + Date generated : 2023/09/12 at 11:57 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 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6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/water_64mols/O_SZ.ion b/benchmarks/water_64mols/O_SZ.ion new file mode 100644 index 000000000..1f8d3c48f --- /dev/null +++ b/benchmarks/water_64mols/O_SZ.ion @@ -0,0 +1,2937 @@ + + + Git Branch: develop; tag, hash: v1.0.5-pre-83-g57012fbc + Date generated : 2021/09/10 at 16:53 + + + Hamann code version : v3.3.1 + Hamann input file name: O.in (appended at end of file) + Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +O basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 4.91 +n = 2, l = 1, 1 zetas + Radii: 4.91 + + + O pb nrl pcec + + +O # Element symbol +O # Label + 8.00 # Atomic number + 6.0000000000 # Valence charge + 16.0000000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 492 0.0100088191331246 4.9143301943641768 + 0.00000000000 1.35992254027 + 0.01000881913 1.35996112326 + 0.02001763827 1.36007663699 + 0.03002645740 1.36026837785 + 0.04003527653 1.36053517481 + 0.05004409567 1.36087539214 + 0.06005291480 1.36128693321 + 0.07006173393 1.36176724531 + 0.08007055306 1.36231332558 + 0.09007937220 1.36292172807 + 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1.05548483688 0.42002873550 + 1.06553707342 0.48763559901 + 1.07558930996 0.53411836969 + 1.08564154650 0.56094380154 + 1.09569378305 0.56987682303 + 1.10574601959 0.56292321412 + 1.11579825613 0.54227010939 + 1.12585049267 0.51022565879 + 1.13590272921 0.46915941222 + 1.14595496575 0.42144443551 + 1.15600720230 0.36940245114 + 1.16605943884 0.31525300701 + 1.17611167538 0.26106778405 + 1.18616391192 0.20873053209 + 1.19621614846 0.15990340830 + 1.20626838500 0.11599991540 + 1.21632062155 0.07816678181 + 1.22637285809 0.04727413186 + 1.23642509463 0.02387486054 + 1.24647733117 0.00839205070 + 1.25652956771 0.00098989091 + 1.26658180425 -0.00036733167 + 1.27663404080 0.00000000000 +# Vna:_______________ + 492 0.01000881913 4.91433019436 # npts, delta, cutoff + 0.00000000000 -3.83270149653 + 0.01000881913 -3.83186472663 + 0.02001763827 -3.82937623263 + 0.03002645740 -3.82529994113 + 0.04003527653 -3.81973759768 + 0.05004409567 -3.81282211735 + 0.06005291480 -3.80470936113 + 0.07006173393 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0.00000007659 + 1.42016606379 0.00000002576 + 1.43016723325 0.00000000258 + 1.44016840272 0.00000000264 + 1.45016957218 0.00000002117 + 1.46017074164 0.00000005334 + 1.47017191111 0.00000009447 + 1.48017308057 0.00000014021 + 1.49017425003 0.00000018671 + 1.50017541950 0.00000023066 + 1.51017658896 0.00000026943 + 1.52017775842 0.00000030104 + 1.53017892789 0.00000032420 + 1.54018009735 0.00000033823 + 1.55018126681 0.00000034300 + 1.56018243627 0.00000033893 + 1.57018360574 0.00000032680 + 1.58018477520 0.00000030771 + 1.59018594466 0.00000028300 + 1.60018711413 0.00000025413 + 1.61018828359 0.00000022258 + 1.62018945305 0.00000018981 + 1.63019062252 0.00000015718 + 1.64019179198 0.00000012590 + 1.65019296144 0.00000009698 + 1.66019413091 0.00000007122 + 1.67019530037 0.00000004919 + 1.68019646983 0.00000003124 + 1.69019763930 0.00000001747 + 1.70019880876 0.00000000791 + 1.71019997822 0.00000000238 + 1.72020114769 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +O 8.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.35000 -0.88057 4 8 8.40000 +1 1.45000 -0.33187 4 8 9.30000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/water_64mols/O_SZP.ion b/benchmarks/water_64mols/O_SZP.ion new file mode 100644 index 000000000..59250ab75 --- /dev/null +++ b/benchmarks/water_64mols/O_SZP.ion @@ -0,0 +1,3433 @@ + + + Git Branch: develop; tag, hash: v1.0.5-pre-83-g57012fbc + Date generated : 2021/09/10 at 16:52 + + + Hamann code version : v3.3.1 + Hamann input file name: O.in (appended at end of file) + Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +O basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 4.91 +n = 2, l = 1, 1 zetas + Radii: 4.91 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 4.91 + + + O pb nrl pcec + + +O # Element symbol +O # Label + 8.00 # Atomic number + 6.0000000000 # Valence charge + 16.0000000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 492 0.0100088191331246 4.9143301943641768 + 0.00000000000 1.35992254027 + 0.01000881913 1.35996112326 + 0.02001763827 1.36007663699 + 0.03002645740 1.36026837785 + 0.04003527653 1.36053517481 + 0.05004409567 1.36087539214 + 0.06005291480 1.36128693321 + 0.07006173393 1.36176724531 + 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2 -2.2985413700000001 #kb l, n (seq), energy in Ry + 148 0.0100210963042408 1.4731011567233914 + 0.00000000000 -13.97785785522 + 0.01002109630 -13.96266638562 + 0.02004219261 -13.91717044483 + 0.03006328891 -13.84160410327 + 0.04008438522 -13.73635544881 + 0.05010548152 -13.60196342612 + 0.06012657783 -13.43911345577 + 0.07014767413 -13.24863190201 + 0.08016877043 -13.03147945817 + 0.09018986674 -12.78874345754 + 0.10021096304 -12.52162924646 + 0.11023205935 -12.23145064935 + 0.12025315565 -11.91961966102 + 0.13027425196 -11.58763549999 + 0.14029534826 -11.23707303536 + 0.15031644456 -10.86957079151 + 0.16033754087 -10.48681863056 + 0.17035863717 -10.09054518226 + 0.18037973348 -9.68250522557 + 0.19040082978 -9.26446707784 + 0.20042192608 -8.83820013734 + 0.21044302239 -8.40546270036 + 0.22046411869 -7.96799014420 + 0.23048521500 -7.52748362415 + 0.24050631130 -7.08559933363 + 0.25052740761 -6.64393845896 + 0.26054850391 -6.20403790002 + 0.27056960021 -5.76736182515 + 0.28059069652 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-1.27547267523 + 4.71415381170 -1.27276466373 + 4.72416263083 -1.27006812681 + 4.73417144997 -1.26738299169 + 4.74418026910 -1.26470918620 + 4.75418908823 -1.26204663881 + 4.76419790737 -1.25939527854 + 4.77420672650 -1.25675503504 + 4.78421554563 -1.25412583855 + 4.79422436477 -1.25150761987 + 4.80423318390 -1.24890031039 + 4.81424200303 -1.24630384207 + 4.82425082217 -1.24371814744 + 4.83425964130 -1.24114315957 + 4.84426846043 -1.23857881212 + 4.85427727957 -1.23602503925 + 4.86428609870 -1.23348177570 + 4.87429491783 -1.23094895674 + 4.88430373696 -1.22842651814 + 4.89431255610 -1.22591439622 + 4.90432137523 -1.22341252783 + 4.91433019436 -1.22091918180 +# Core:__________________________ + 173 0.01000116946 1.72020114769 # npts, delta, cutoff + 0.00000000000 3.42392161086 + 0.01000116946 3.42063920117 + 0.02000233893 3.41080963613 + 0.03000350839 3.39448578522 + 0.04000467785 3.37175526472 + 0.05000584732 3.34273970449 + 0.06000701678 3.30759373025 + 0.07000818624 3.26650367375 + 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1.40016372486 0.00000015891 + 1.41016489433 0.00000007659 + 1.42016606379 0.00000002576 + 1.43016723325 0.00000000258 + 1.44016840272 0.00000000264 + 1.45016957218 0.00000002117 + 1.46017074164 0.00000005334 + 1.47017191111 0.00000009447 + 1.48017308057 0.00000014021 + 1.49017425003 0.00000018671 + 1.50017541950 0.00000023066 + 1.51017658896 0.00000026943 + 1.52017775842 0.00000030104 + 1.53017892789 0.00000032420 + 1.54018009735 0.00000033823 + 1.55018126681 0.00000034300 + 1.56018243627 0.00000033893 + 1.57018360574 0.00000032680 + 1.58018477520 0.00000030771 + 1.59018594466 0.00000028300 + 1.60018711413 0.00000025413 + 1.61018828359 0.00000022258 + 1.62018945305 0.00000018981 + 1.63019062252 0.00000015718 + 1.64019179198 0.00000012590 + 1.65019296144 0.00000009698 + 1.66019413091 0.00000007122 + 1.67019530037 0.00000004919 + 1.68019646983 0.00000003124 + 1.69019763930 0.00000001747 + 1.70019880876 0.00000000791 + 1.71019997822 0.00000000238 + 1.72020114769 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +O 8.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.35000 -0.88057 4 8 8.40000 +1 1.45000 -0.33187 4 8 9.30000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +