From 7e24dcb3dc32bc67895ef11d5dd1d3078894fb17 Mon Sep 17 00:00:00 2001 From: Van-Quan Vuong Date: Tue, 13 Aug 2024 20:47:04 +0200 Subject: [PATCH] Add m3ob-test SK-sets needed for testing mdftb --- m3ob-test/AtomMPoleItergrals.dat | 22 + m3ob-test/C-C.skf | 657 +++++++++++++++++++ m3ob-test/C-H.skf | 606 ++++++++++++++++++ m3ob-test/C-Mg.skf | 606 ++++++++++++++++++ m3ob-test/C-N.skf | 656 +++++++++++++++++++ m3ob-test/C-O.skf | 556 +++++++++++++++++ m3ob-test/H-C.skf | 606 ++++++++++++++++++ m3ob-test/H-H.skf | 557 +++++++++++++++++ m3ob-test/H-Mg.skf | 606 ++++++++++++++++++ m3ob-test/H-N.skf | 606 ++++++++++++++++++ m3ob-test/H-O.skf | 556 +++++++++++++++++ m3ob-test/Mg-C.skf | 606 ++++++++++++++++++ m3ob-test/Mg-H.skf | 606 ++++++++++++++++++ m3ob-test/Mg-Mg.skf | 1007 ++++++++++++++++++++++++++++++ m3ob-test/Mg-N.skf | 606 ++++++++++++++++++ m3ob-test/Mg-O.skf | 606 ++++++++++++++++++ m3ob-test/N-C.skf | 656 +++++++++++++++++++ m3ob-test/N-H.skf | 606 ++++++++++++++++++ m3ob-test/N-Mg.skf | 606 ++++++++++++++++++ m3ob-test/N-N.skf | 507 +++++++++++++++ m3ob-test/N-O.skf | 556 +++++++++++++++++ m3ob-test/O-C.skf | 556 +++++++++++++++++ m3ob-test/O-H.skf | 556 +++++++++++++++++ m3ob-test/O-Mg.skf | 606 ++++++++++++++++++ m3ob-test/O-N.skf | 556 +++++++++++++++++ m3ob-test/O-O.skf | 457 ++++++++++++++ 26 files changed, 15127 insertions(+) create mode 100644 m3ob-test/AtomMPoleItergrals.dat create mode 100644 m3ob-test/C-C.skf create mode 100644 m3ob-test/C-H.skf create mode 100644 m3ob-test/C-Mg.skf create mode 100644 m3ob-test/C-N.skf create mode 100644 m3ob-test/C-O.skf create mode 100644 m3ob-test/H-C.skf create mode 100644 m3ob-test/H-H.skf create mode 100644 m3ob-test/H-Mg.skf create mode 100644 m3ob-test/H-N.skf create mode 100644 m3ob-test/H-O.skf create mode 100644 m3ob-test/Mg-C.skf create mode 100644 m3ob-test/Mg-H.skf create mode 100644 m3ob-test/Mg-Mg.skf create mode 100644 m3ob-test/Mg-N.skf create mode 100644 m3ob-test/Mg-O.skf create mode 100644 m3ob-test/N-C.skf create mode 100644 m3ob-test/N-H.skf create mode 100644 m3ob-test/N-Mg.skf create mode 100644 m3ob-test/N-N.skf create mode 100644 m3ob-test/N-O.skf create mode 100644 m3ob-test/O-C.skf create mode 100644 m3ob-test/O-H.skf create mode 100644 m3ob-test/O-Mg.skf create mode 100644 m3ob-test/O-N.skf create mode 100644 m3ob-test/O-O.skf diff --git a/m3ob-test/AtomMPoleItergrals.dat b/m3ob-test/AtomMPoleItergrals.dat new file mode 100644 index 0000000..cf02509 --- /dev/null +++ b/m3ob-test/AtomMPoleItergrals.dat @@ -0,0 +1,22 @@ + #H + H:S_XX_S = 0.55976 + #C + C:S_X_Px = 0.79621 + C:S_XX_S = 0.76689 + C:Px_XX_Px = 1.38550 + C:Py_XX_Py = 0.46183 + #N + N:S_X_Px = 0.68857 + N:S_XX_S = 0.57638 + N:Px_XX_Px = 1.05308 + N:Py_XX_Py = 0.35103 + #O + O:S_X_Px = 0.60894 + O:S_XX_S = 0.45215 + O:Px_XX_Px = 0.83893 + O:Py_XX_Py = 0.27964 + #Mg + Mg:S_X_Px = 1.43912 + Mg:S_XX_S = 2.17459 + Mg:Px_XX_Px = 4.70922 + Mg:Py_XX_Py = 1.56974 diff --git a/m3ob-test/C-C.skf 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