From 407abf5d77cebd8448c7805232e683537f147ab9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 Dec 2017 19:24:18 +0100 Subject: [PATCH] Added character tables --- data/Symmetry/C1 | 10 + data/Symmetry/C10 | 20 ++ data/Symmetry/C10h | 32 ++++ data/Symmetry/C10v | 24 +++ data/Symmetry/C11 | 20 ++ data/Symmetry/C11h | 32 ++++ data/Symmetry/C11v | 22 +++ data/Symmetry/C12 | 22 +++ data/Symmetry/C12h | 36 ++++ data/Symmetry/C12v | 26 +++ data/Symmetry/C13 | 22 +++ data/Symmetry/C13h | 36 ++++ data/Symmetry/C13v | 24 +++ data/Symmetry/C14 | 24 +++ data/Symmetry/C14h | 40 ++++ data/Symmetry/C14v | 28 +++ data/Symmetry/C15 | 24 +++ data/Symmetry/C15h | 40 ++++ data/Symmetry/C15v | 26 +++ data/Symmetry/C16 | 26 +++ data/Symmetry/C16h | 44 +++++ data/Symmetry/C16v | 30 +++ data/Symmetry/C17 | 26 +++ data/Symmetry/C17h | 44 +++++ data/Symmetry/C17v | 28 +++ data/Symmetry/C18 | 28 +++ data/Symmetry/C18h | 48 +++++ data/Symmetry/C18v | 32 ++++ data/Symmetry/C19 | 28 +++ data/Symmetry/C19h | 48 +++++ data/Symmetry/C19v | 30 +++ data/Symmetry/C1h | 12 ++ data/Symmetry/C1v | 12 ++ data/Symmetry/C2 | 12 ++ data/Symmetry/C20 | 30 +++ data/Symmetry/C20h | 52 +++++ data/Symmetry/C20v | 34 ++++ data/Symmetry/C21 | 30 +++ data/Symmetry/C21h | 52 +++++ data/Symmetry/C21v | 32 ++++ data/Symmetry/C22 | 32 ++++ data/Symmetry/C22h | 56 ++++++ data/Symmetry/C22v | 36 ++++ data/Symmetry/C23 | 32 ++++ data/Symmetry/C23h | 56 ++++++ data/Symmetry/C23v | 34 ++++ data/Symmetry/C24 | 34 ++++ data/Symmetry/C24h | 60 ++++++ data/Symmetry/C24v | 38 ++++ data/Symmetry/C25 | 34 ++++ data/Symmetry/C25h | 60 ++++++ data/Symmetry/C25v | 36 ++++ data/Symmetry/C26 | 36 ++++ data/Symmetry/C26h | 64 +++++++ data/Symmetry/C26v | 40 ++++ data/Symmetry/C27 | 36 ++++ data/Symmetry/C27h | 64 +++++++ data/Symmetry/C27v | 38 ++++ data/Symmetry/C28 | 38 ++++ data/Symmetry/C28h | 68 +++++++ data/Symmetry/C28v | 42 ++++ data/Symmetry/C29 | 38 ++++ data/Symmetry/C29h | 68 +++++++ data/Symmetry/C29v | 40 ++++ data/Symmetry/C2h | 16 ++ data/Symmetry/C2v | 16 ++ data/Symmetry/C3 | 12 ++ data/Symmetry/C30 | 40 ++++ data/Symmetry/C30h | 72 +++++++ data/Symmetry/C30v | 44 +++++ data/Symmetry/C31 | 40 ++++ data/Symmetry/C31h | 72 +++++++ data/Symmetry/C31v | 42 ++++ data/Symmetry/C32 | 42 ++++ data/Symmetry/C32h | 76 ++++++++ data/Symmetry/C32v | 46 +++++ data/Symmetry/C3h | 16 ++ data/Symmetry/C3v | 14 ++ data/Symmetry/C4 | 14 ++ data/Symmetry/C4h | 20 ++ data/Symmetry/C4v | 18 ++ data/Symmetry/C5 | 14 ++ data/Symmetry/C5h | 20 ++ data/Symmetry/C5v | 16 ++ data/Symmetry/C6 | 16 ++ data/Symmetry/C6h | 24 +++ data/Symmetry/C6v | 20 ++ data/Symmetry/C7 | 16 ++ data/Symmetry/C7h | 24 +++ data/Symmetry/C7v | 18 ++ data/Symmetry/C8 | 18 ++ data/Symmetry/C8h | 28 +++ data/Symmetry/C8v | 22 +++ data/Symmetry/C9 | 18 ++ data/Symmetry/C9h | 28 +++ data/Symmetry/C9v | 20 ++ data/Symmetry/Ci | 12 ++ data/Symmetry/Cinfv | 42 ++++ data/Symmetry/Cs | 12 ++ data/Symmetry/D1 | 12 ++ data/Symmetry/D10 | 24 +++ data/Symmetry/D10d | 34 ++++ data/Symmetry/D10h | 40 ++++ data/Symmetry/D11 | 22 +++ data/Symmetry/D11d | 36 ++++ data/Symmetry/D11h | 36 ++++ data/Symmetry/D12 | 26 +++ data/Symmetry/D12d | 38 ++++ data/Symmetry/D12h | 44 +++++ data/Symmetry/D13 | 24 +++ data/Symmetry/D13d | 40 ++++ data/Symmetry/D13h | 40 ++++ data/Symmetry/D14 | 28 +++ data/Symmetry/D14d | 42 ++++ data/Symmetry/D14h | 48 +++++ data/Symmetry/D15 | 26 +++ data/Symmetry/D15d | 44 +++++ data/Symmetry/D15h | 44 +++++ data/Symmetry/D16 | 30 +++ data/Symmetry/D16d | 46 +++++ data/Symmetry/D16h | 52 +++++ data/Symmetry/D17 | 28 +++ data/Symmetry/D17d | 48 +++++ data/Symmetry/D17h | 48 +++++ data/Symmetry/D18 | 32 ++++ data/Symmetry/D18d | 50 +++++ data/Symmetry/D18h | 56 ++++++ data/Symmetry/D19 | 30 +++ data/Symmetry/D19d | 52 +++++ data/Symmetry/D19h | 52 +++++ data/Symmetry/D1d | 16 ++ data/Symmetry/D1h | 16 ++ data/Symmetry/D2 | 16 ++ data/Symmetry/D20 | 34 ++++ data/Symmetry/D20d | 54 ++++++ data/Symmetry/D20h | 60 ++++++ data/Symmetry/D21 | 32 ++++ data/Symmetry/D21d | 56 ++++++ data/Symmetry/D21h | 56 ++++++ data/Symmetry/D22 | 36 ++++ data/Symmetry/D22d | 58 ++++++ data/Symmetry/D22h | 64 +++++++ data/Symmetry/D23 | 34 ++++ data/Symmetry/D23d | 60 ++++++ data/Symmetry/D23h | 60 ++++++ data/Symmetry/D24 | 38 ++++ data/Symmetry/D24d | 62 ++++++ data/Symmetry/D24h | 68 +++++++ data/Symmetry/D25 | 36 ++++ data/Symmetry/D25d | 64 +++++++ data/Symmetry/D25h | 64 +++++++ data/Symmetry/D26 | 40 ++++ data/Symmetry/D26d | 66 +++++++ data/Symmetry/D26h | 72 +++++++ data/Symmetry/D27 | 38 ++++ data/Symmetry/D27d | 68 +++++++ data/Symmetry/D27h | 68 +++++++ data/Symmetry/D28 | 42 ++++ data/Symmetry/D28d | 70 +++++++ data/Symmetry/D28h | 76 ++++++++ data/Symmetry/D29 | 40 ++++ data/Symmetry/D29d | 72 +++++++ data/Symmetry/D29h | 72 +++++++ data/Symmetry/D2d | 18 ++ data/Symmetry/D2h | 24 +++ data/Symmetry/D3 | 14 ++ data/Symmetry/D30 | 44 +++++ data/Symmetry/D30d | 74 +++++++ data/Symmetry/D30h | 80 ++++++++ data/Symmetry/D31 | 42 ++++ data/Symmetry/D31d | 76 ++++++++ data/Symmetry/D31h | 76 ++++++++ data/Symmetry/D32 | 46 +++++ data/Symmetry/D32d | 78 ++++++++ data/Symmetry/D32h | 84 ++++++++ data/Symmetry/D3d | 20 ++ data/Symmetry/D3h | 20 ++ data/Symmetry/D4 | 18 ++ data/Symmetry/D4d | 22 +++ data/Symmetry/D4h | 28 +++ data/Symmetry/D5 | 16 ++ data/Symmetry/D5d | 24 +++ data/Symmetry/D5h | 24 +++ data/Symmetry/D6 | 20 ++ data/Symmetry/D6d | 26 +++ data/Symmetry/D6h | 32 ++++ data/Symmetry/D7 | 18 ++ data/Symmetry/D7d | 28 +++ data/Symmetry/D7h | 28 +++ data/Symmetry/D8 | 22 +++ data/Symmetry/D8d | 30 +++ data/Symmetry/D8h | 36 ++++ data/Symmetry/D9 | 20 ++ data/Symmetry/D9d | 32 ++++ data/Symmetry/D9h | 32 ++++ data/Symmetry/Dinfh | 84 ++++++++ data/Symmetry/I | 18 ++ data/Symmetry/Ih | 28 +++ data/Symmetry/O | 18 ++ data/Symmetry/Oh | 28 +++ data/Symmetry/S12 | 22 +++ data/Symmetry/S16 | 26 +++ data/Symmetry/S20 | 30 +++ data/Symmetry/S24 | 34 ++++ data/Symmetry/S28 | 38 ++++ data/Symmetry/S32 | 42 ++++ data/Symmetry/S4 | 14 ++ data/Symmetry/S8 | 18 ++ data/Symmetry/T | 14 ++ data/Symmetry/Td | 18 ++ data/Symmetry/Th | 20 ++ plugins/Symmetry/Symmetry.main.irp.f | 27 +-- plugins/Symmetry/aos.irp.f | 10 +- plugins/Symmetry/find_sym.irp.f | 276 +++++++++++++++++++++------ plugins/Symmetry/sym_operation.irp.f | 77 ++++++++ scripts/utility/get_groups.py | 72 +++++++ 216 files changed, 8098 insertions(+), 82 deletions(-) create mode 100644 data/Symmetry/C1 create mode 100644 data/Symmetry/C10 create mode 100644 data/Symmetry/C10h create mode 100644 data/Symmetry/C10v create mode 100644 data/Symmetry/C11 create mode 100644 data/Symmetry/C11h create mode 100644 data/Symmetry/C11v create mode 100644 data/Symmetry/C12 create mode 100644 data/Symmetry/C12h create mode 100644 data/Symmetry/C12v create mode 100644 data/Symmetry/C13 create mode 100644 data/Symmetry/C13h create mode 100644 data/Symmetry/C13v create mode 100644 data/Symmetry/C14 create mode 100644 data/Symmetry/C14h create mode 100644 data/Symmetry/C14v create mode 100644 data/Symmetry/C15 create mode 100644 data/Symmetry/C15h create mode 100644 data/Symmetry/C15v create mode 100644 data/Symmetry/C16 create mode 100644 data/Symmetry/C16h create mode 100644 data/Symmetry/C16v create mode 100644 data/Symmetry/C17 create mode 100644 data/Symmetry/C17h create mode 100644 data/Symmetry/C17v create mode 100644 data/Symmetry/C18 create mode 100644 data/Symmetry/C18h create mode 100644 data/Symmetry/C18v create mode 100644 data/Symmetry/C19 create mode 100644 data/Symmetry/C19h create mode 100644 data/Symmetry/C19v create mode 100644 data/Symmetry/C1h create mode 100644 data/Symmetry/C1v create mode 100644 data/Symmetry/C2 create mode 100644 data/Symmetry/C20 create mode 100644 data/Symmetry/C20h create mode 100644 data/Symmetry/C20v create mode 100644 data/Symmetry/C21 create mode 100644 data/Symmetry/C21h create mode 100644 data/Symmetry/C21v create mode 100644 data/Symmetry/C22 create mode 100644 data/Symmetry/C22h create mode 100644 data/Symmetry/C22v create mode 100644 data/Symmetry/C23 create mode 100644 data/Symmetry/C23h create mode 100644 data/Symmetry/C23v create mode 100644 data/Symmetry/C24 create mode 100644 data/Symmetry/C24h create mode 100644 data/Symmetry/C24v create mode 100644 data/Symmetry/C25 create mode 100644 data/Symmetry/C25h create mode 100644 data/Symmetry/C25v create mode 100644 data/Symmetry/C26 create mode 100644 data/Symmetry/C26h create mode 100644 data/Symmetry/C26v create mode 100644 data/Symmetry/C27 create mode 100644 data/Symmetry/C27h create mode 100644 data/Symmetry/C27v create mode 100644 data/Symmetry/C28 create mode 100644 data/Symmetry/C28h create mode 100644 data/Symmetry/C28v create mode 100644 data/Symmetry/C29 create mode 100644 data/Symmetry/C29h create mode 100644 data/Symmetry/C29v create mode 100644 data/Symmetry/C2h create mode 100644 data/Symmetry/C2v create mode 100644 data/Symmetry/C3 create mode 100644 data/Symmetry/C30 create mode 100644 data/Symmetry/C30h create mode 100644 data/Symmetry/C30v create mode 100644 data/Symmetry/C31 create mode 100644 data/Symmetry/C31h create mode 100644 data/Symmetry/C31v create mode 100644 data/Symmetry/C32 create mode 100644 data/Symmetry/C32h create mode 100644 data/Symmetry/C32v create mode 100644 data/Symmetry/C3h create mode 100644 data/Symmetry/C3v create mode 100644 data/Symmetry/C4 create mode 100644 data/Symmetry/C4h create mode 100644 data/Symmetry/C4v create mode 100644 data/Symmetry/C5 create mode 100644 data/Symmetry/C5h create mode 100644 data/Symmetry/C5v create mode 100644 data/Symmetry/C6 create mode 100644 data/Symmetry/C6h create mode 100644 data/Symmetry/C6v create mode 100644 data/Symmetry/C7 create mode 100644 data/Symmetry/C7h create mode 100644 data/Symmetry/C7v create mode 100644 data/Symmetry/C8 create mode 100644 data/Symmetry/C8h create mode 100644 data/Symmetry/C8v create mode 100644 data/Symmetry/C9 create mode 100644 data/Symmetry/C9h create mode 100644 data/Symmetry/C9v create mode 100644 data/Symmetry/Ci create mode 100644 data/Symmetry/Cinfv create mode 100644 data/Symmetry/Cs create mode 100644 data/Symmetry/D1 create mode 100644 data/Symmetry/D10 create mode 100644 data/Symmetry/D10d create mode 100644 data/Symmetry/D10h create mode 100644 data/Symmetry/D11 create mode 100644 data/Symmetry/D11d create mode 100644 data/Symmetry/D11h create mode 100644 data/Symmetry/D12 create mode 100644 data/Symmetry/D12d create mode 100644 data/Symmetry/D12h create mode 100644 data/Symmetry/D13 create mode 100644 data/Symmetry/D13d create mode 100644 data/Symmetry/D13h create mode 100644 data/Symmetry/D14 create mode 100644 data/Symmetry/D14d create mode 100644 data/Symmetry/D14h create mode 100644 data/Symmetry/D15 create mode 100644 data/Symmetry/D15d create mode 100644 data/Symmetry/D15h create mode 100644 data/Symmetry/D16 create mode 100644 data/Symmetry/D16d create mode 100644 data/Symmetry/D16h create mode 100644 data/Symmetry/D17 create mode 100644 data/Symmetry/D17d create mode 100644 data/Symmetry/D17h create mode 100644 data/Symmetry/D18 create mode 100644 data/Symmetry/D18d create mode 100644 data/Symmetry/D18h create mode 100644 data/Symmetry/D19 create mode 100644 data/Symmetry/D19d create mode 100644 data/Symmetry/D19h create mode 100644 data/Symmetry/D1d create mode 100644 data/Symmetry/D1h create mode 100644 data/Symmetry/D2 create mode 100644 data/Symmetry/D20 create mode 100644 data/Symmetry/D20d create mode 100644 data/Symmetry/D20h create mode 100644 data/Symmetry/D21 create mode 100644 data/Symmetry/D21d create mode 100644 data/Symmetry/D21h create mode 100644 data/Symmetry/D22 create mode 100644 data/Symmetry/D22d create mode 100644 data/Symmetry/D22h create mode 100644 data/Symmetry/D23 create mode 100644 data/Symmetry/D23d create mode 100644 data/Symmetry/D23h create mode 100644 data/Symmetry/D24 create mode 100644 data/Symmetry/D24d create mode 100644 data/Symmetry/D24h create mode 100644 data/Symmetry/D25 create mode 100644 data/Symmetry/D25d create mode 100644 data/Symmetry/D25h create mode 100644 data/Symmetry/D26 create mode 100644 data/Symmetry/D26d create mode 100644 data/Symmetry/D26h create mode 100644 data/Symmetry/D27 create mode 100644 data/Symmetry/D27d create mode 100644 data/Symmetry/D27h create mode 100644 data/Symmetry/D28 create mode 100644 data/Symmetry/D28d create mode 100644 data/Symmetry/D28h create mode 100644 data/Symmetry/D29 create mode 100644 data/Symmetry/D29d create mode 100644 data/Symmetry/D29h create mode 100644 data/Symmetry/D2d create mode 100644 data/Symmetry/D2h create mode 100644 data/Symmetry/D3 create mode 100644 data/Symmetry/D30 create mode 100644 data/Symmetry/D30d create mode 100644 data/Symmetry/D30h create mode 100644 data/Symmetry/D31 create mode 100644 data/Symmetry/D31d create mode 100644 data/Symmetry/D31h create mode 100644 data/Symmetry/D32 create mode 100644 data/Symmetry/D32d create mode 100644 data/Symmetry/D32h create mode 100644 data/Symmetry/D3d create mode 100644 data/Symmetry/D3h create mode 100644 data/Symmetry/D4 create mode 100644 data/Symmetry/D4d create mode 100644 data/Symmetry/D4h create mode 100644 data/Symmetry/D5 create mode 100644 data/Symmetry/D5d create mode 100644 data/Symmetry/D5h create mode 100644 data/Symmetry/D6 create mode 100644 data/Symmetry/D6d create mode 100644 data/Symmetry/D6h create mode 100644 data/Symmetry/D7 create mode 100644 data/Symmetry/D7d create mode 100644 data/Symmetry/D7h create mode 100644 data/Symmetry/D8 create mode 100644 data/Symmetry/D8d create mode 100644 data/Symmetry/D8h create mode 100644 data/Symmetry/D9 create mode 100644 data/Symmetry/D9d create mode 100644 data/Symmetry/D9h create mode 100644 data/Symmetry/Dinfh create mode 100644 data/Symmetry/I create mode 100644 data/Symmetry/Ih create mode 100644 data/Symmetry/O create mode 100644 data/Symmetry/Oh create mode 100644 data/Symmetry/S12 create mode 100644 data/Symmetry/S16 create mode 100644 data/Symmetry/S20 create mode 100644 data/Symmetry/S24 create mode 100644 data/Symmetry/S28 create mode 100644 data/Symmetry/S32 create mode 100644 data/Symmetry/S4 create mode 100644 data/Symmetry/S8 create mode 100644 data/Symmetry/T create mode 100644 data/Symmetry/Td create mode 100644 data/Symmetry/Th create mode 100644 plugins/Symmetry/sym_operation.irp.f create mode 100755 scripts/utility/get_groups.py diff --git a/data/Symmetry/C1 b/data/Symmetry/C1 new file mode 100644 index 00000000..0cbd30c6 --- /dev/null +++ b/data/Symmetry/C1 @@ -0,0 +1,10 @@ +Group C1 +n 1 + + Irred Operation + 1 A E + +Table + 1 + 1 1.00000 + diff --git a/data/Symmetry/C10 b/data/Symmetry/C10 new file mode 100644 index 00000000..2fc79009 --- /dev/null +++ b/data/Symmetry/C10 @@ -0,0 +1,20 @@ +Group C10 +n 6 + + Irred Operation + 1 A E + 2 B C10 + 3 E1 C5 + 4 E2 C10^3 + 5 E3 C5^2 + 6 E4 C2 + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 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mode 100644 index 00000000..f9dd7cbe --- /dev/null +++ b/data/Symmetry/C25v @@ -0,0 +1,36 @@ +Group C25v +n 14 + + Irred Operation + 1 A1 E + 2 A2 C25 + 3 E1 C25^2 + 4 E2 C25^3 + 5 E3 C25^4 + 6 E4 C5 + 7 E5 C25^6 + 8 E6 C25^7 + 9 E7 C25^8 + 10 E8 C25^9 + 11 E9 C5^2 + 12 E10 C25^11 + 13 E11 C25^12 + 14 E12 sv + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 1.93717 1.75261 1.45794 1.07165 0.61803 0.12558 -0.37476 -0.85156 -1.27485 -1.61803 -1.85955 -1.98423 0.00000 + 4 2.00000 1.75261 1.07165 0.12558 -0.85156 -1.61803 -1.98423 -1.85955 -1.27485 -0.37476 0.61803 1.45794 1.93717 0.00000 + 5 2.00000 1.45794 0.12558 -1.27485 -1.98423 -1.61803 -0.37476 1.07165 1.93717 1.75261 0.61803 -0.85156 -1.85955 0.00000 + 6 2.00000 1.07165 -0.85156 -1.98423 -1.27485 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-1.00000 + 3 1.00000 -1.00000 1.00000 1.00000 -1.00000 + 4 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 5 2.00000 0.00000 -2.00000 0.00000 0.00000 + diff --git a/data/Symmetry/C5 b/data/Symmetry/C5 new file mode 100644 index 00000000..6f7100c7 --- /dev/null +++ b/data/Symmetry/C5 @@ -0,0 +1,14 @@ +Group C5 +n 3 + + Irred Operation + 1 A E + 2 E1 C5 + 3 E2 C5^2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 2.00000 0.61800 -1.61800 + 3 2.00000 -1.61800 0.61800 + diff --git a/data/Symmetry/C5h b/data/Symmetry/C5h new file mode 100644 index 00000000..4742be95 --- /dev/null +++ b/data/Symmetry/C5h @@ -0,0 +1,20 @@ +Group C5h +n 6 + + Irred Operation + 1 A' E + 2 A" C5 + 3 E1' C5^2 + 4 E1" sh + 5 E2' S5 + 6 E2" S5^3 + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 0.61800 -1.61800 2.00000 0.61800 -1.61800 + 4 2.00000 0.61800 -1.61800 -2.00000 -0.61800 1.61800 + 5 2.00000 -1.61800 0.61800 2.00000 -1.61800 0.61800 + 6 2.00000 -1.61800 0.61800 -2.00000 1.61800 -0.61800 + diff --git a/data/Symmetry/C5v b/data/Symmetry/C5v new file mode 100644 index 00000000..726c7f25 --- /dev/null +++ b/data/Symmetry/C5v @@ -0,0 +1,16 @@ +Group C5v +n 4 + + Irred Operation + 1 A1 E + 2 A2 C5 + 3 E1 C5^2 + 4 E2 sv + +Table + 1 2 3 4 + 1 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 0.61800 -1.61800 0.00000 + 4 2.00000 -1.61800 0.61800 0.00000 + diff --git a/data/Symmetry/C6 b/data/Symmetry/C6 new file mode 100644 index 00000000..bfecb294 --- /dev/null +++ b/data/Symmetry/C6 @@ -0,0 +1,16 @@ +Group C6 +n 4 + + Irred Operation + 1 A E + 2 B C6 + 3 E1 C3 + 4 E2 C2 + +Table + 1 2 3 4 + 1 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 + 3 2.00000 1.00000 -1.00000 -2.00000 + 4 2.00000 -1.00000 -1.00000 2.00000 + diff --git a/data/Symmetry/C6h b/data/Symmetry/C6h new file mode 100644 index 00000000..9936459a --- /dev/null +++ b/data/Symmetry/C6h @@ -0,0 +1,24 @@ +Group C6h +n 8 + + Irred Operation + 1 Ag E + 2 Bg C6 + 3 E1g C3 + 4 E2g C2 + 5 Au i + 6 Bu S6 + 7 E1u S3 + 8 E2u sh + +Table + 1 2 3 4 5 6 7 8 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 2.00000 1.00000 -1.00000 -2.00000 2.00000 -1.00000 1.00000 -2.00000 + 4 2.00000 -1.00000 -1.00000 2.00000 2.00000 -1.00000 -1.00000 2.00000 + 5 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 6 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 1.00000 + 7 2.00000 1.00000 -1.00000 -2.00000 -2.00000 1.00000 -1.00000 2.00000 + 8 2.00000 -1.00000 -1.00000 2.00000 -2.00000 1.00000 1.00000 -2.00000 + diff --git a/data/Symmetry/C6v b/data/Symmetry/C6v new file mode 100644 index 00000000..a94c5078 --- /dev/null +++ b/data/Symmetry/C6v @@ -0,0 +1,20 @@ +Group C6v +n 6 + + Irred Operation + 1 A1 E + 2 A2 C6 + 3 B1 C3 + 4 B2 C2 + 5 E1 sv + 6 E2 sd + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 4 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000 + 5 2.00000 1.00000 -1.00000 -2.00000 0.00000 0.00000 + 6 2.00000 -1.00000 -1.00000 2.00000 0.00000 0.00000 + diff --git a/data/Symmetry/C7 b/data/Symmetry/C7 new file mode 100644 index 00000000..5bb7a3a0 --- /dev/null +++ b/data/Symmetry/C7 @@ -0,0 +1,16 @@ +Group C7 +n 4 + + Irred Operation + 1 A E + 2 E1 C7 + 3 E2 C7^2 + 4 E3 C7^3 + +Table + 1 2 3 4 + 1 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 1.24690 -0.44500 -1.80190 + 3 2.00000 -0.44500 -1.80190 1.24690 + 4 2.00000 -1.80190 1.24690 -0.44500 + diff --git a/data/Symmetry/C7h b/data/Symmetry/C7h new file mode 100644 index 00000000..386eea15 --- /dev/null +++ b/data/Symmetry/C7h @@ -0,0 +1,24 @@ +Group C7h +n 8 + + Irred Operation + 1 A' E + 2 A" C7 + 3 E1' C7^2 + 4 E1" C7^3 + 5 E2' sh + 6 E2" S7 + 7 E3' S7^3 + 8 E3" S7^5 + +Table + 1 2 3 4 5 6 7 8 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 1.24690 -0.44500 -1.80190 2.00000 1.24690 -1.80190 -0.44500 + 4 2.00000 1.24690 -0.44500 -1.80190 -2.00000 -1.24690 1.80190 0.44500 + 5 2.00000 -0.44500 -1.80190 1.24690 2.00000 -0.44500 1.24690 -1.80190 + 6 2.00000 -0.44500 -1.80190 1.24690 -2.00000 0.44500 -1.24690 1.80190 + 7 2.00000 -1.80190 1.24690 -0.44500 2.00000 -1.80190 -0.44500 1.24690 + 8 2.00000 -1.80190 1.24690 -0.44500 -2.00000 1.80190 0.44500 -1.24690 + diff --git a/data/Symmetry/C7v b/data/Symmetry/C7v new file mode 100644 index 00000000..95478ae3 --- /dev/null +++ b/data/Symmetry/C7v @@ -0,0 +1,18 @@ +Group C7v +n 5 + + Irred Operation + 1 A1 E + 2 A2 C7 + 3 E1 C7^2 + 4 E2 C7^3 + 5 E3 sv + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 1.24690 -0.44500 -1.80190 0.00000 + 4 2.00000 -0.44500 -1.80190 1.24690 0.00000 + 5 2.00000 -1.80190 1.24690 -0.44500 0.00000 + diff --git a/data/Symmetry/C8 b/data/Symmetry/C8 new file mode 100644 index 00000000..b93bf8fd --- /dev/null +++ b/data/Symmetry/C8 @@ -0,0 +1,18 @@ +Group C8 +n 5 + + Irred Operation + 1 A E + 2 B C8 + 3 E1 C4 + 4 E2 C8^3 + 5 E3 C2 + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.41420 0.00000 -1.41420 -2.00000 + 4 2.00000 0.00000 -2.00000 0.00000 2.00000 + 5 2.00000 -1.41420 0.00000 1.41420 -2.00000 + diff --git a/data/Symmetry/C8h b/data/Symmetry/C8h new file mode 100644 index 00000000..afd739be --- /dev/null +++ b/data/Symmetry/C8h @@ -0,0 +1,28 @@ +Group C8h +n 10 + + Irred Operation + 1 Ag E + 2 Bg C8 + 3 E1g C4 + 4 E2g C8^3 + 5 E3g C2 + 6 Au i + 7 Bu S8 + 8 E1u S4 + 9 E2u S8^3 + 10 E3u sh + +Table + 1 2 3 4 5 6 7 8 9 10 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.41420 0.00000 -1.41420 -2.00000 2.00000 -1.41420 0.00000 1.41420 -2.00000 + 4 2.00000 0.00000 -2.00000 0.00000 2.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 + 5 2.00000 -1.41420 0.00000 1.41420 -2.00000 2.00000 1.41420 0.00000 -1.41420 -2.00000 + 6 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 7 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 8 2.00000 1.41420 0.00000 -1.41420 -2.00000 -2.00000 1.41420 0.00000 -1.41420 2.00000 + 9 2.00000 0.00000 -2.00000 0.00000 2.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 + 10 2.00000 -1.41420 0.00000 1.41420 -2.00000 -2.00000 -1.41420 0.00000 1.41420 2.00000 + diff --git a/data/Symmetry/C8v b/data/Symmetry/C8v new file mode 100644 index 00000000..fdbdd81b --- /dev/null +++ b/data/Symmetry/C8v @@ -0,0 +1,22 @@ +Group C8v +n 7 + + Irred Operation + 1 A1 E + 2 A2 C8 + 3 B1 C4 + 4 B2 C8^3 + 5 E1 C2 + 6 E2 sv + 7 E3 sd + +Table + 1 2 3 4 5 6 7 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 + 4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 5 2.00000 1.41420 0.00000 -1.41420 -2.00000 0.00000 0.00000 + 6 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 0.00000 + 7 2.00000 -1.41420 0.00000 1.41420 -2.00000 0.00000 0.00000 + diff --git a/data/Symmetry/C9 b/data/Symmetry/C9 new file mode 100644 index 00000000..eb5f7f13 --- /dev/null +++ b/data/Symmetry/C9 @@ -0,0 +1,18 @@ +Group C9 +n 5 + + Irred Operation + 1 A E + 2 E1 C9 + 3 E2 C9^2 + 4 E3 C3 + 5 E4 C9^4 + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 1.53200 0.34730 -1.00000 -1.87930 + 3 2.00000 0.34730 -1.87930 -1.00000 1.53200 + 4 2.00000 -1.00000 -1.00000 2.00000 -1.00000 + 5 2.00000 -1.87930 1.53200 -1.00000 0.34730 + diff --git a/data/Symmetry/C9h b/data/Symmetry/C9h new file mode 100644 index 00000000..fb34a5d5 --- /dev/null +++ b/data/Symmetry/C9h @@ -0,0 +1,28 @@ +Group C9h +n 10 + + Irred Operation + 1 A' E + 2 A" C9 + 3 E1' C9^2 + 4 E1" C3 + 5 E2' C9^4 + 6 E2" sh + 7 E3' S9 + 8 E3" S3 + 9 E4' S9^5 + 10 E4" S9^7 + +Table + 1 2 3 4 5 6 7 8 9 10 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 1.53200 0.34730 -1.00000 -1.87930 2.00000 1.53200 -1.00000 -1.87930 0.34730 + 4 2.00000 1.53200 0.34730 -1.00000 -1.87930 -2.00000 -1.53200 1.00000 1.87930 -0.34730 + 5 2.00000 0.34730 -1.87930 -1.00000 1.53200 2.00000 0.34730 -1.00000 1.53200 -1.87930 + 6 2.00000 0.34730 -1.87930 -1.00000 1.53200 -2.00000 -0.34730 1.00000 -1.53200 1.87930 + 7 2.00000 -1.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 2.00000 -1.00000 -1.00000 + 8 2.00000 -1.00000 -1.00000 2.00000 -1.00000 -2.00000 1.00000 -2.00000 1.00000 1.00000 + 9 2.00000 -1.87930 1.53200 -1.00000 0.34730 2.00000 -1.87930 -1.00000 0.34730 1.53200 + 10 2.00000 -1.87930 1.53200 -1.00000 0.34730 -2.00000 1.87930 1.00000 -0.34730 -1.53200 + diff --git a/data/Symmetry/C9v b/data/Symmetry/C9v new file mode 100644 index 00000000..6f0a8238 --- /dev/null +++ b/data/Symmetry/C9v @@ -0,0 +1,20 @@ +Group C9v +n 6 + + Irred Operation + 1 A1 E + 2 A2 C9 + 3 E1 C9^2 + 4 E2 C3 + 5 E3 C9^4 + 6 E4 sv + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 1.53200 0.34730 -1.00000 -1.87930 0.00000 + 4 2.00000 0.34730 -1.87930 -1.00000 1.53200 0.00000 + 5 2.00000 -1.00000 -1.00000 2.00000 -1.00000 0.00000 + 6 2.00000 -1.87930 1.53200 -1.00000 0.34730 0.00000 + diff --git a/data/Symmetry/Ci b/data/Symmetry/Ci new file mode 100644 index 00000000..6c4ad72d --- /dev/null +++ b/data/Symmetry/Ci @@ -0,0 +1,12 @@ +Group Ci +n 2 + + Irred Operation + 1 Ag E + 2 Au i + +Table + 1 2 + 1 1.00000 1.00000 + 2 1.00000 -1.00000 + diff --git a/data/Symmetry/Cinfv b/data/Symmetry/Cinfv new file mode 100644 index 00000000..d4a77613 --- /dev/null +++ b/data/Symmetry/Cinfv @@ -0,0 +1,42 @@ +Group Cinfv +n 17 + + Irred Operation + 1 Sigma+ E + 2 Sigma- C31 + 3 Pi C31^2 + 4 Delta C31^3 + 5 Phi C31^4 + 6 Gamma C31^5 + 7 E5 C31^6 + 8 E6 C31^7 + 9 E7 C31^8 + 10 E8 C31^9 + 11 E9 C31^10 + 12 E10 C31^11 + 13 E11 C31^12 + 14 E12 C31^13 + 15 E13 C31^14 + 16 E14 C31^15 + 17 E15 sv + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 1.95906 1.83792 1.64153 1.37793 1.05793 0.69461 0.30286 -0.10130 -0.50131 -0.88079 -1.22421 -1.51752 -1.74869 -1.90828 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-1.74869 1.64153 -1.51752 1.37793 -1.22421 1.05793 -0.88079 0.69461 -0.50131 0.30286 -0.10130 0.00000 + diff --git a/data/Symmetry/Cs b/data/Symmetry/Cs new file mode 100644 index 00000000..456084b3 --- /dev/null +++ b/data/Symmetry/Cs @@ -0,0 +1,12 @@ +Group Cs +n 2 + + Irred Operation + 1 A' E + 2 A" sh + +Table + 1 2 + 1 1.00000 1.00000 + 2 1.00000 -1.00000 + diff --git a/data/Symmetry/D1 b/data/Symmetry/D1 new file mode 100644 index 00000000..ecd1cbab --- /dev/null +++ b/data/Symmetry/D1 @@ -0,0 +1,12 @@ +Group D1 +n 2 + + Irred Operation + 1 A1 E + 2 A2 C2' + +Table + 1 2 + 1 1.00000 1.00000 + 2 1.00000 -1.00000 + diff --git a/data/Symmetry/D10 b/data/Symmetry/D10 new file mode 100644 index 00000000..61f8cd70 --- /dev/null +++ b/data/Symmetry/D10 @@ -0,0 +1,24 @@ +Group D10 +n 8 + + Irred Operation + 1 A1 E + 2 A2 C10 + 3 B1 C5 + 4 B2 C10^3 + 5 E1 C5^2 + 6 E2 C2 + 7 E3 C2' + 8 E4 C2" + +Table + 1 2 3 4 5 6 7 8 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 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b/data/Symmetry/S4 new file mode 100644 index 00000000..faabefbf --- /dev/null +++ b/data/Symmetry/S4 @@ -0,0 +1,14 @@ +Group S4 +n 3 + + Irred Operation + 1 A E + 2 B S4 + 3 E C2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 + 3 2.00000 0.00000 -2.00000 + diff --git a/data/Symmetry/S8 b/data/Symmetry/S8 new file mode 100644 index 00000000..a7a0a0e0 --- /dev/null +++ b/data/Symmetry/S8 @@ -0,0 +1,18 @@ +Group S8 +n 5 + + Irred Operation + 1 A E + 2 B S8 + 3 E1 C4 + 4 E2 S8^3 + 5 E3 C2 + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.41420 0.00000 -1.41420 -2.00000 + 4 2.00000 0.00000 -2.00000 0.00000 2.00000 + 5 2.00000 -1.41420 0.00000 1.41420 -2.00000 + diff --git a/data/Symmetry/T b/data/Symmetry/T new file mode 100644 index 00000000..660b5106 --- /dev/null +++ b/data/Symmetry/T @@ -0,0 +1,14 @@ +Group T +n 3 + + Irred Operation + 1 A E + 2 E C3 + 3 T C2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 2.00000 -1.00000 2.00000 + 3 3.00000 0.00000 -1.00000 + diff --git a/data/Symmetry/Td b/data/Symmetry/Td new file mode 100644 index 00000000..bb0dbb12 --- /dev/null +++ b/data/Symmetry/Td @@ -0,0 +1,18 @@ +Group Td +n 5 + + Irred Operation + 1 A1 E + 2 A2 C3 + 3 E C2 + 4 T1 S4 + 5 T2 sd + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 2.00000 -1.00000 2.00000 0.00000 0.00000 + 4 3.00000 0.00000 -1.00000 1.00000 -1.00000 + 5 3.00000 0.00000 -1.00000 -1.00000 1.00000 + diff --git a/data/Symmetry/Th b/data/Symmetry/Th new file mode 100644 index 00000000..06232415 --- /dev/null +++ b/data/Symmetry/Th @@ -0,0 +1,20 @@ +Group Th +n 6 + + Irred Operation + 1 Ag E + 2 Eg C3 + 3 Tg C2 + 4 Au i + 5 Eu S6 + 6 Tu sh + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 -1.00000 2.00000 2.00000 -1.00000 2.00000 + 3 3.00000 0.00000 -1.00000 3.00000 0.00000 -1.00000 + 4 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 + 5 2.00000 -1.00000 2.00000 -2.00000 1.00000 -2.00000 + 6 3.00000 0.00000 -1.00000 -3.00000 0.00000 1.00000 + diff --git a/plugins/Symmetry/Symmetry.main.irp.f b/plugins/Symmetry/Symmetry.main.irp.f index d8d2f350..78bf126e 100644 --- a/plugins/Symmetry/Symmetry.main.irp.f +++ b/plugins/Symmetry/Symmetry.main.irp.f @@ -3,28 +3,19 @@ program Symmetry BEGIN_DOC ! TODO END_DOC - integer :: n_sym_points, i, j - double precision, allocatable :: tmp(:,:), sym_points(:,:) + integer :: i, j character*8 :: sym - n_sym_points = 3 print *, 'Molecule is linear:', molecule_is_linear print *, 'Has center of inversion:', molecule_has_center_of_inversion + print *, 'Has S2n improper rotation:', molecule_has_improper_rotation print *, 'Symmetry rotation axis:', sym_rotation_axis(:) - call find_symmetry(sym) - print *, 'Group:'//sym - return - allocate(tmp(n_sym_points,n_det), sym_points(3,n_sym_points)) - - call generate_sym_coord(n_sym_points,sym_points) - call compute_sym_det_values(sym_points,n_sym_points,tmp) - do i=1,mo_tot_num - print *, i, real(tmp(1:3,i)) + print *, 'Group:'//point_group + print *, 'Symmetry irreps', sym_irrep(1:n_irrep) + print *, 'Symmetry operations', sym_operation(1:n_irrep) + print *, 'Character table' + do i=1,n_irrep + print *, character_table(i,:) enddo - sym_points(1,:) = -sym_points(1,:) - call compute_sym_det_values(sym_points,n_sym_points,tmp) - do i=1,n_det - print *, i, real(tmp(1:3,i)) - enddo - + PROVIDE mo_sym end diff --git a/plugins/Symmetry/aos.irp.f b/plugins/Symmetry/aos.irp.f index 97b7aa62..e4352948 100644 --- a/plugins/Symmetry/aos.irp.f +++ b/plugins/Symmetry/aos.irp.f @@ -51,7 +51,15 @@ subroutine compute_sym_ao_values(sym_points, n_sym_points, result) x = x**ao_power(j,1) y = y**ao_power(j,2) z = z**ao_power(j,3) - result(i,j) = x*y*z*exp(-(x*x+y*y+z*z)) +! result(i,j) = x*y*z*exp(-(x*x+y*y+z*z)) + result(i,j) = x*y*z + if (result(i,j) > 0.d0) then + result(i,j) = 1.d0 + else if (result(i,j) < 0.d0) then + result(i,j) = -1.d0 + else + result(i,j) = 0.d0 + endif enddo enddo diff --git a/plugins/Symmetry/find_sym.irp.f b/plugins/Symmetry/find_sym.irp.f index 4a100805..c23146c5 100644 --- a/plugins/Symmetry/find_sym.irp.f +++ b/plugins/Symmetry/find_sym.irp.f @@ -47,29 +47,12 @@ BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ] logical :: found double precision, external :: u_dot_u integer :: iorder, iaxis - double precision :: theta, sin_t, cos_t do iaxis=1,3 do iorder=12,2,-1 sym_rotation_axis(iaxis) = iorder - theta = 2.d0*pi/dble(iorder) - sin_t = dsin(theta) - cos_t = dcos(theta) do i=1,nucl_num found = .False. - if (iaxis==1) then - point(1) = nucl_coord_transp(1,i) - point(2) = nucl_coord_transp(2,i)*cos_t - nucl_coord_transp(3,i)*sin_t - point(3) = nucl_coord_transp(2,i)*sin_t + nucl_coord_transp(3,i)*cos_t - else if (iaxis==2) then - point(1) = nucl_coord_transp(1,i)*cos_t - nucl_coord_transp(3,i)*sin_t - point(2) = nucl_coord_transp(2,i) - point(3) = nucl_coord_transp(1,i)*sin_t + nucl_coord_transp(3,i)*cos_t - endif - if (iaxis==3) then - point(1) = nucl_coord_transp(1,i)*cos_t - nucl_coord_transp(2,i)*sin_t - point(2) = nucl_coord_transp(1,i)*sin_t + nucl_coord_transp(2,i)*cos_t - point(3) = nucl_coord_transp(3,i) - endif + call sym_apply_rotation(dble(iorder),iaxis,nucl_coord_transp(1,i),point) do j=1,nucl_num if (nucl_charge(i) /= nucl_charge(j)) cycle point2(:) = nucl_coord_transp(:,j) - point(:) @@ -94,6 +77,7 @@ END_PROVIDER BEGIN_PROVIDER [ integer, molecule_principal_axis ] &BEGIN_PROVIDER [ integer, molecule_secondary_axis ] &BEGIN_PROVIDER [ integer, molecule_ternary_axis ] +&BEGIN_PROVIDER [ logical, molecule_has_secondary_c2_rotation ] implicit none BEGIN_DOC ! Which axis is the Z axis @@ -124,13 +108,7 @@ END_PROVIDER molecule_ternary_axis = 1 endif endif -END_PROVIDER -BEGIN_PROVIDER [ logical, molecule_has_secondary_c2_rotation ] - implicit none - BEGIN_DOC -! If true, the molecule has a C2 rotation perpendicular to the main axis - END_DOC if (molecule_principal_axis == 1) then molecule_has_secondary_c2_rotation = (sym_rotation_axis(2)==2) .or. (sym_rotation_axis(3)==2) else if (molecule_principal_axis == 2) then @@ -138,9 +116,21 @@ BEGIN_PROVIDER [ logical, molecule_has_secondary_c2_rotation ] else if (molecule_principal_axis == 3) then molecule_has_secondary_c2_rotation = (sym_rotation_axis(1)==2) .or. (sym_rotation_axis(2)==2) endif + + if (molecule_has_secondary_c2_rotation) then + integer :: swap + if ( (sym_rotation_axis(molecule_secondary_axis) /= 2).and. & + (sym_rotation_axis(molecule_ternary_axis) == 2) ) then + swap = molecule_secondary_axis + molecule_secondary_axis = molecule_ternary_axis + molecule_ternary_axis = swap + endif + endif + END_PROVIDER + BEGIN_PROVIDER [ logical, molecule_has_improper_rotation ] implicit none BEGIN_DOC @@ -153,29 +143,12 @@ BEGIN_PROVIDER [ logical, molecule_has_improper_rotation ] logical :: found double precision, external :: u_dot_u integer :: iorder, iaxis - double precision :: theta, sin_t, cos_t iaxis=molecule_principal_axis iorder = 2*sym_rotation_axis(iaxis) molecule_has_improper_rotation = .True. - theta = 2.d0*pi/dble(iorder) - sin_t = dsin(theta) - cos_t = dcos(theta) do i=1,nucl_num found = .False. - if (iaxis==1) then - point(1) = -nucl_coord_transp(1,i) - point(2) = nucl_coord_transp(2,i)*cos_t - nucl_coord_transp(3,i)*sin_t - point(3) = nucl_coord_transp(2,i)*sin_t + nucl_coord_transp(3,i)*cos_t - else if (iaxis==2) then - point(1) = nucl_coord_transp(1,i)*cos_t - nucl_coord_transp(3,i)*sin_t - point(2) = -nucl_coord_transp(2,i) - point(3) = nucl_coord_transp(1,i)*sin_t + nucl_coord_transp(3,i)*cos_t - endif - if (iaxis==3) then - point(1) = nucl_coord_transp(1,i)*cos_t - nucl_coord_transp(2,i)*sin_t - point(2) = nucl_coord_transp(1,i)*sin_t + nucl_coord_transp(2,i)*cos_t - point(3) = -nucl_coord_transp(3,i) - endif + call sym_apply_improper_rotation(dble(iorder),iaxis,nucl_coord_transp(1,i),point) do j=1,nucl_num if (nucl_charge(i) /= nucl_charge(j)) cycle point2(:) = nucl_coord_transp(:,j) - point(:) @@ -254,60 +227,68 @@ BEGIN_PROVIDER [ logical, molecule_has_sigma_plane, (3) ] END_PROVIDER -subroutine find_symmetry(result) - implicit none - BEGIN_DOC -! Finds the point group of the molecule - END_DOC - character*16 :: result +BEGIN_PROVIDER [ character*16, point_group ] + implicit none + BEGIN_DOC +! Point group of the molecule + END_DOC + character*2, save :: i_to_a(24) = (/ '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12',& '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24' /) - result = 'C1' + point_group = 'C1' if (molecule_is_linear) then if (molecule_has_center_of_inversion) then - result = 'D*h' + point_group = 'Dinfh' else - result = 'C*v' + point_group = 'Cinfv' endif else if (maxval(sym_rotation_axis) == 1) then if (molecule_has_sigma_plane(1).or.molecule_has_sigma_plane(2).or.& molecule_has_sigma_plane(3) ) then - result = 'Cs' + point_group = 'Cs' else if (molecule_has_center_of_inversion) then - result = 'Ci' + point_group = 'Ci' endif endif else if (molecule_has_secondary_c2_rotation) then if (molecule_has_sigma_plane(molecule_principal_axis)) then - result = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' else if (molecule_has_sigma_plane(molecule_secondary_axis)) then - result = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' else if (molecule_has_sigma_plane(molecule_ternary_axis)) then - result = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' else - result = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + if ( (sym_rotation_axis(1) == 2).and. & + (sym_rotation_axis(2) == 2).and. & + (sym_rotation_axis(3) == 2).and. & + (inertia_tensor_eigenvalues(1) == inertia_tensor_eigenvalues(2)).and. & + (inertia_tensor_eigenvalues(1) == inertia_tensor_eigenvalues(3)) ) then + point_group = 'Td' + else + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + endif endif endif endif else if (molecule_has_sigma_plane(molecule_principal_axis)) then - result = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' else if (molecule_has_sigma_plane(molecule_secondary_axis)) then - result = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' else if (molecule_has_sigma_plane(molecule_ternary_axis)) then - result = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' else if (molecule_has_improper_rotation) then - result = 'S'//trim(i_to_a(2*sym_rotation_axis(molecule_principal_axis))) + point_group = 'S'//trim(i_to_a(2*sym_rotation_axis(molecule_principal_axis))) else - result = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) endif endif endif @@ -315,4 +296,173 @@ subroutine find_symmetry(result) endif endif endif -end +END_PROVIDER + + +BEGIN_PROVIDER [ character*8, mo_symmetry ] + implicit none + BEGIN_DOC + ! Symmetry of the MOs + END_DOC + integer :: i,j +END_PROVIDER + + +BEGIN_PROVIDER [ integer, n_irrep ] + implicit none + BEGIN_DOC + ! Number of Irreducible representations + END_DOC + integer :: iunit, n, i + character*(256) :: qproot, buffer + integer, external :: getUnitAndOpen + call getenv('QP_ROOT',qproot) + iunit = getUnitAndOpen(trim(qproot)//'/data/Symmetry/'//trim(point_group),'r') + read(iunit,*) ! 1st line + read(iunit,*) buffer, n_irrep + close(iunit) +END_PROVIDER + + BEGIN_PROVIDER [ character*8, sym_irrep, (n_irrep) ] +&BEGIN_PROVIDER [ character*8, sym_operation, (n_irrep) ] +&BEGIN_PROVIDER [ double precision, character_table, (n_irrep,n_irrep) ] + implicit none + BEGIN_DOC + ! Irreducible representation labels, labels of symmetry operations and + ! Character table : columns are sym operations and lines are Irreps + END_DOC + integer :: iunit, n, i + character*(256) :: qproot, buffer + integer, external :: getUnitAndOpen + call getenv('QP_ROOT',qproot) + iunit = getUnitAndOpen(trim(qproot)//'/data/Symmetry/'//trim(point_group),'r') + buffer = '' + read(iunit,*) ! 1st line + read(iunit,*) buffer, n + read(iunit,*) ! empty line + read(iunit,*) ! Irred Operation + do i=1,n + read(iunit,*) buffer, sym_irrep(i), sym_operation(i) + enddo + read(iunit,*) ! empty line + read(iunit,*) ! Table + read(iunit,*) ! 1 2 3 ... + do i=1,n + read(iunit,*) buffer, character_table(i,1:n) + enddo + close(iunit) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ] + implicit none + BEGIN_DOC + ! Symmetry operations applied on MOs + END_DOC + + double precision, allocatable :: sym_points(:,:), ref_points(:,:) + double precision, allocatable :: val(:,:,:) + integer :: iangle, n_sym_points + double precision :: angle + integer :: iop, imo, ipoint, l, i + double precision :: sym_operations_on_mos(n_irrep) + logical :: possible_irrep(n_irrep,mo_tot_num) + + n_sym_points = 10000 + allocate(val(n_sym_points,mo_tot_num,2), sym_points(3,n_sym_points), ref_points(3,n_sym_points)) + + call generate_sym_coord(n_sym_points,ref_points) + call compute_sym_mo_values(ref_points,n_sym_points,val(1,1,2)) + + do iop=1,n_irrep + if (sym_operation(iop) == 'E') then + cycle + endif + possible_irrep = .True. + + if (sym_operation(iop) == 'i') then + do ipoint=1,n_sym_points + call sym_apply_inversion(ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop) == 'sh') then + do ipoint=1,n_sym_points + call sym_apply_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop) == 's') then + do ipoint=1,n_sym_points + call sym_apply_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop) == 'sv') then + do ipoint=1,n_sym_points + call sym_apply_reflexion(molecule_secondary_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop) == 'sd') then + do ipoint=1,n_sym_points + call sym_apply_diagonal_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop) == 'C2''') then + do ipoint=1,n_sym_points + call sym_apply_rotation(angle,molecule_secondary_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop) == 'C2"') then + do ipoint=1,n_sym_points + call sym_apply_rotation(angle,molecule_ternary_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else + do l=2,len(sym_operation(iop)) + if (sym_operation(iop)(l:l) == '^') exit + enddo + read(sym_operation(iop)(2:l-1), *) iangle + l=1 + read(sym_operation(iop)(l+1:), *, err=10, end=10) l + 10 continue + angle = dble(iangle)/(dble(l)) + if (sym_operation(iop)(1:1) == 'C') then + do ipoint=1,n_sym_points + call sym_apply_rotation(angle,molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + else if (sym_operation(iop)(1:1) == 'S') then + do ipoint=1,n_sym_points + call sym_apply_improper_rotation(angle,molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint)) + enddo + endif + endif + + call compute_sym_mo_values(sym_points,n_sym_points,val(1,1,1)) + + print *, sym_operation(iop) + do imo=1,mo_tot_num + sym_operations_on_mos(imo) = 0.d0 + do ipoint=1,n_sym_points + double precision :: x + x = val(ipoint,imo,1)/val(ipoint,imo,2) + if (dabs(x) > 1.d0) then + x = 1.d0/x + endif + sym_operations_on_mos(imo) += x + enddo + sym_operations_on_mos(imo) *= 1.d0/n_sym_points + if (dabs(sym_operations_on_mos(imo)-1.d0) < 1.d-2) then + sym_operations_on_mos(imo)=1.d0 + else if (dabs(sym_operations_on_mos(imo)+1.d0) < 1.d-2) then + sym_operations_on_mos(imo)=-1.d0 + endif + do i=1,n_irrep + if (character_table(i,iop) /= sym_operations_on_mos(imo)) then + possible_irrep(i,imo) = .False. + endif + enddo + enddo + enddo + do imo=1,mo_tot_num + print *, imo + do i=1,n_irrep + if (possible_irrep(i,imo)) then + print *, sym_irrep(i) + endif + enddo + print *, '' + enddo + +END_PROVIDER + diff --git a/plugins/Symmetry/sym_operation.irp.f b/plugins/Symmetry/sym_operation.irp.f new file mode 100644 index 00000000..93e580e2 --- /dev/null +++ b/plugins/Symmetry/sym_operation.irp.f @@ -0,0 +1,77 @@ +subroutine sym_apply_inversion(point_in, point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + point_out(:) = -point_in(:) +end + +subroutine sym_apply_reflexion(iaxis,point_in,point_out) + implicit none + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + point_out(:) = point_in(:) + point_out(iaxis) = -point_in(iaxis) + +end + +subroutine sym_apply_diagonal_reflexion(iaxis,point_in,point_out) + implicit none + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + if (iaxis == 1) then + point_out(1) = point_in(1) + point_out(2) = point_in(3) + point_out(3) = point_in(2) + else if (iaxis == 2) then + point_out(1) = point_in(3) + point_out(2) = point_in(2) + point_out(3) = point_in(1) + else if (iaxis == 3) then + point_out(1) = point_in(2) + point_out(2) = point_in(1) + point_out(3) = point_in(3) + endif + +end + +subroutine sym_apply_rotation(angle,iaxis,point_in,point_out) + implicit none + double precision, intent(in) :: angle + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + double precision :: theta, sin_t, cos_t + double precision, parameter :: pi = dacos(-1.d0) + theta = 2.d0*pi/angle + sin_t = dsin(theta) + cos_t = dcos(theta) + if (iaxis==1) then + point_out(1) = point_in(1) + point_out(2) = point_in(2)*cos_t - point_in(3)*sin_t + point_out(3) = point_in(2)*sin_t + point_in(3)*cos_t + else if (iaxis==2) then + point_out(1) = point_in(1)*cos_t - point_in(3)*sin_t + point_out(2) = point_in(2) + point_out(3) = point_in(1)*sin_t + point_in(3)*cos_t + endif + if (iaxis==3) then + point_out(1) = point_in(1)*cos_t - point_in(2)*sin_t + point_out(2) = point_in(1)*sin_t + point_in(2)*cos_t + point_out(3) = point_in(3) + endif +end + +subroutine sym_apply_improper_rotation(angle,iaxis,point_in,point_out) + implicit none + double precision, intent(in) :: angle + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + double precision :: point_tmp(3) + call sym_apply_rotation(angle,iaxis,point_in,point_tmp) + call sym_apply_reflexion(iaxis,point_tmp,point_out) +end + + diff --git a/scripts/utility/get_groups.py b/scripts/utility/get_groups.py new file mode 100755 index 00000000..e8a24d84 --- /dev/null +++ b/scripts/utility/get_groups.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import urllib +import sys +from bs4 import BeautifulSoup + +address="http://gernot-katzers-spice-pages.com/character_tables/%s.html?fmt=simple" + +def clean_up(text): + soup = BeautifulSoup(text, "lxml") + pre = soup.pre + group = pre.b.get_text() + sop = {} + irred = {} + irred_count = 0 + sop_count = 0 + for span in pre.find_all('span'): + cls = span.get('class') + if cls == ['sop']: + a = span.decode_contents() + if a not in sop: + sop[a] = sop_count + sop_count += 1 + elif cls == ['irred']: + a = span.decode_contents() + if a not in irred: + irred[a] = irred_count + irred_count += 1 + table = [ [] for j in sop ] + data = pre.get_text().splitlines() + def f(x): + y = x.split() + if len(y) == 0: + return False + else: + return y[0] in irred + data = filter(f,data)[:len(irred)] + for line in data: + s = line.replace('*','').split() + l = irred[s[0]] + data[l] = map(float,s[1:len(irred)+1]) + + d = {} + e = {} + for k in irred: + d[irred[k]] = k + for k in sop: + e[sop[k]] = k + n = len(irred) + print "Group\t", group, "\nn\t", n + print "\n \tIrred \tOperation" + for i in range(n): + print "%4d \t %s \t %s"%(i+1, d[i].ljust(10), e[i].ljust(10)) + + print "\nTable\n ", + for j in range(n): + print "%8s "%(str(j+1).center(8)), + for i in range(n): + print "\n%4d "%(i+1), + for j in range(n): + print "%8.5f "%(data[i][j]), + print "\n" + +def main(): + for group in sys.argv[1:]: + f = urllib.urlopen(address%(group)) + html = f.read().split('\n',1)[1] + text = clean_up(html) + +if __name__ == "__main__": + main()