/dports/science/gabedit/GabeditSrc251_300720/utils/examples/ |
H A D | exampleSpheric.gab | 47 Spin= Alpha 85 Spin= Alpha 123 Spin= Alpha 161 Spin= Alpha 199 Spin= Alpha 237 Spin= Alpha 275 Spin= Alpha 313 Spin= Alpha 351 Spin= Alpha 389 Spin= Alpha [all …]
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H A D | exampleCartezian.gab | 47 Spin= Alpha 90 Spin= Alpha 133 Spin= Alpha 176 Spin= Alpha 219 Spin= Alpha 262 Spin= Alpha 305 Spin= Alpha 348 Spin= Alpha 391 Spin= Alpha 434 Spin= Alpha [all …]
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/dports/devel/py-cclib/cclib-1.7.1/test/io/data/ |
H A D | molden5.7_C_bigbasis.molden | 89 Spin= Alpha 232 Spin= Alpha 375 Spin= Alpha 518 Spin= Alpha 661 Spin= Alpha 804 Spin= Alpha 947 Spin= Alpha 1090 Spin= Alpha 1233 Spin= Alpha 1376 Spin= Alpha [all …]
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H A D | molden5.7_dvb_un_sp.molden | 230 Spin= Alpha 294 Spin= Alpha 358 Spin= Alpha 422 Spin= Alpha 486 Spin= Alpha 550 Spin= Alpha 614 Spin= Alpha 678 Spin= Alpha 742 Spin= Alpha 806 Spin= Alpha [all …]
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/CDA/COBH3_ORCA/ |
H A D | COBH3.molden | 111 Spin= Alpha 163 Spin= Alpha 215 Spin= Alpha 267 Spin= Alpha 319 Spin= Alpha 371 Spin= Alpha 423 Spin= Alpha 475 Spin= Alpha 527 Spin= Alpha 579 Spin= Alpha [all …]
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H A D | CO.molden | 60 Spin= Alpha 92 Spin= Alpha 124 Spin= Alpha 156 Spin= Alpha 188 Spin= Alpha 220 Spin= Alpha 252 Spin= Alpha 284 Spin= Alpha 316 Spin= Alpha 348 Spin= Alpha [all …]
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H A D | BH3.molden | 63 Spin= Alpha 87 Spin= Alpha 111 Spin= Alpha 135 Spin= Alpha 159 Spin= Alpha 183 Spin= Alpha 207 Spin= Alpha 231 Spin= Alpha 255 Spin= Alpha 279 Spin= Alpha [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
H A D | corr_mk_ref.F | 221 Do Spin = 1, VecSpin 263 Do Spin = 1, VecSpin 266 $ Dbl_MB(I_EVal+ NAO*(Spin-1)), G_Vec(Spin) ) ) 296 TotOcc(Spin) = TotOcc(Spin) + 406 SpinMap(Spin) = Spin ! 1-1 mapping 423 Do Spin = 1, RefSpin 424 If ( SpinMap(Spin) .lt. 1 .OR. SpinMap(Spin) .gt. VecSpin) 428 RefNMO(Spin) = VecNMO( SpinMap(Spin) ) 430 $ RefNMO(Spin) = RefNMO(Spin) - NFrzOcc - NFrzVir 458 Do Spin = 1, RefSpin [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
H A D | corr_mk_ref.F | 221 Do Spin = 1, VecSpin 263 Do Spin = 1, VecSpin 266 $ Dbl_MB(I_EVal+ NAO*(Spin-1)), G_Vec(Spin) ) ) 296 TotOcc(Spin) = TotOcc(Spin) + 406 SpinMap(Spin) = Spin ! 1-1 mapping 423 Do Spin = 1, RefSpin 424 If ( SpinMap(Spin) .lt. 1 .OR. SpinMap(Spin) .gt. VecSpin) 428 RefNMO(Spin) = VecNMO( SpinMap(Spin) ) 430 $ RefNMO(Spin) = RefNMO(Spin) - NFrzOcc - NFrzVir 458 Do Spin = 1, RefSpin [all …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/ |
H A D | cohp.py | 384 final_cohp[Spin.up] = np.sum([divided_cohp[Spin.up], divided_cohp[Spin.down]], axis=0) 385 … final_icohp[Spin.up] = np.sum([divided_icohp[Spin.up], divided_icohp[Spin.down]], axis=0) 416 summed_cohp[Spin.up] = np.sum([summed_cohp[Spin.up], cohp_here.cohp[Spin.up]], axis=0) 421 … summed_icohp[Spin.up] = np.sum([summed_icohp[Spin.up], cohp_here.icohp[Spin.up]], axis=0) 437 final_cohp[Spin.up] = np.sum([divided_cohp[Spin.up], divided_cohp[Spin.down]], axis=0) 438 … final_icohp[Spin.up] = np.sum([divided_icohp[Spin.up], divided_icohp[Spin.down]], axis=0) 496 final_cohp[Spin.up] = np.sum([divided_cohp[Spin.up], divided_cohp[Spin.down]], axis=0) 563 final_cohp[Spin.up] = np.sum([start_cohp[Spin.up], start_cohp[Spin.down]], axis=0) 759 spins = [Spin.up, Spin.down] if cohp_file.is_spin_polarized else [Spin.up] 1331 summedicohp[Spin.up] = icohps[Spin.up] + icohps[Spin.down] [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rimp2_grad/ |
H A D | create_dra.F | 41 Integer Spin, J, K, N1, N2 54 Do Spin = 1, TopSpin 60 N1 = IntRange(2,1,Spin,J,K)-IntRange(1,1,Spin,J,K)+1 61 N2 = IntRange(2,2,Spin,J,K)-IntRange(1,2,Spin,J,K)+1 66 $ NameI(Spin, J, K)(:Inp_StrLen(NameI(Spin, 80 D_Int(Spin, 2, 1) = D_Int(Spin, 1, 1) 85 N1 = GamRange(2, 1, Spin) - GamRange(1, 1, Spin) + 1 86 N2 = GamRange(2, 2, Spin) - GamRange(1, 2, Spin) + 1 90 $ NameG(Spin)(:Inp_StrLen(NameG(Spin))), 91 $ DRA_RW, N1, NFit, D_Gam(Spin) ) [all …]
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H A D | prep_sep.F | 40 Integer Spin, Type, NAO, NMO 54 Do Spin = 1, TopSpin 59 Call GA_Inquire(g_AOXF(Spin), Type, NAO, NMO) 64 Call GA_Transpose( g_AOXF(Spin), g_AOXF_tr ) 82 Call Two_Index_Transf( g_W2(Spin), g_AOXF_tr, g_AOXF_tr, 95 $ 'RIMP2_Prep_Sep: Failed to write AO W2 to disk', Spin, 100 Call Two_Index_Transf( g_P2(Spin), g_AOXF_tr, g_AOXF_tr, 113 $ 'RIMP2_Prep_Sep: Failed to write AO P2 to disk', Spin, 120 $ Spin, GA_ERR) 123 $ Spin, GA_ERR) [all …]
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H A D | delete_dra.F | 30 Integer Spin, J, K 40 Do Spin = 1, TopSpin 44 If ( BraKetSame ) D_Int(Spin, 2, 1) = 0 50 If ( D_Int(Spin, J, K) .ne. 0 ) then 51 If ( DRA_Delete( D_Int(Spin, J, K) ) .ne. 0) 53 $ 'RIMP2_Delete_DRA: failed for int spin', Spin, 61 If ( D_Gam(Spin) .ne. 0) then 62 If ( DRA_Delete( D_Gam(Spin) ) .ne. 0) Call ErrQuit( 63 $ 'RIMP2_Delete_DRA: failed for gamma3 spin', Spin,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rimp2_grad/ |
H A D | create_dra.F | 41 Integer Spin, J, K, N1, N2 54 Do Spin = 1, TopSpin 60 N1 = IntRange(2,1,Spin,J,K)-IntRange(1,1,Spin,J,K)+1 61 N2 = IntRange(2,2,Spin,J,K)-IntRange(1,2,Spin,J,K)+1 66 $ NameI(Spin, J, K)(:Inp_StrLen(NameI(Spin, 80 D_Int(Spin, 2, 1) = D_Int(Spin, 1, 1) 85 N1 = GamRange(2, 1, Spin) - GamRange(1, 1, Spin) + 1 86 N2 = GamRange(2, 2, Spin) - GamRange(1, 2, Spin) + 1 90 $ NameG(Spin)(:Inp_StrLen(NameG(Spin))), 91 $ DRA_RW, N1, NFit, D_Gam(Spin) ) [all …]
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H A D | prep_sep.F | 40 Integer Spin, Type, NAO, NMO 54 Do Spin = 1, TopSpin 59 Call GA_Inquire(g_AOXF(Spin), Type, NAO, NMO) 64 Call GA_Transpose( g_AOXF(Spin), g_AOXF_tr ) 82 Call Two_Index_Transf( g_W2(Spin), g_AOXF_tr, g_AOXF_tr, 95 $ 'RIMP2_Prep_Sep: Failed to write AO W2 to disk', Spin, 100 Call Two_Index_Transf( g_P2(Spin), g_AOXF_tr, g_AOXF_tr, 113 $ 'RIMP2_Prep_Sep: Failed to write AO P2 to disk', Spin, 120 $ Spin, GA_ERR) 123 $ Spin, GA_ERR) [all …]
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H A D | delete_dra.F | 30 Integer Spin, J, K 40 Do Spin = 1, TopSpin 44 If ( BraKetSame ) D_Int(Spin, 2, 1) = 0 50 If ( D_Int(Spin, J, K) .ne. 0 ) then 51 If ( DRA_Delete( D_Int(Spin, J, K) ) .ne. 0) 53 $ 'RIMP2_Delete_DRA: failed for int spin', Spin, 61 If ( D_Gam(Spin) .ne. 0) then 62 If ( DRA_Delete( D_Gam(Spin) ) .ne. 0) Call ErrQuit( 63 $ 'RIMP2_Delete_DRA: failed for gamma3 spin', Spin,
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/tests/ |
H A D | test_cohp.py | 58 icohp_ef_dict = {Spin.up: -0.10218, Spin.down: -0.19701} 78 {Spin.up: True, Spin.down: True}, 82 {Spin.up: False, Spin.down: False}, 118 icohp_sp = {Spin.up: -1.1, Spin.down: -1.0} 230 {Spin.up: -0.10218, Spin.down: -0.19701}, 231 {Spin.up: -0.28485, Spin.down: -0.58279}, 234 {Spin.up: -0.11389, Spin.down: -0.20828}, 235 {Spin.up: -0.04087, Spin.down: -0.05756}, 866 "1": {Spin.up: -0.10218, Spin.down: -0.19701}, 867 "2": {Spin.up: -0.28485, Spin.down: -0.58279}, [all …]
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H A D | test_bandstructure.py | 22 from pymatgen.electronic_structure.core import Orbital, Spin 89 self.bs.projections[Spin.up][25][0][Orbital.dyz.value], 95 self.assertAlmostEqual(proj[Spin.up][25][0]["Cu"]["s"], 0.0027) 99 self.assertAlmostEqual(self.bs2.bands[Spin.up][5][10], 0.5608) 100 self.assertAlmostEqual(self.bs2.bands[Spin.up][5][10], 0.5608) 127 self.assertEqual(direct_dict[Spin.down]["value"], 4.5365) 330 bs_spin.get_projection_on_elements()[Spin.up][0][0]["Si"], 362 Spin.down 384 self.assertEqual(direct_dict[Spin.up]["kpoint_index"], 0) 389 self.assertEqual(direct_dict[Spin.up]["kpoint_index"], 0) [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/molden/result/ |
H A D | molden_CH2O_3-21G.molden.inp | 109 Spin= Alpha 127 Spin= Alpha 145 Spin= Alpha 163 Spin= Alpha 181 Spin= Alpha 193 Spin= Alpha 211 Spin= Alpha 219 Spin= Alpha 231 Spin= Alpha 239 Spin= Alpha [all …]
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/dports/biology/molden/molden5.8/test/ |
H A D | adf.molf | 257 Spin= Alpha 381 Spin= Alpha 481 Spin= Alpha 527 Spin= Alpha 627 Spin= Alpha 751 Spin= Alpha 885 Spin= Alpha 1009 Spin= Alpha 1109 Spin= Alpha 1209 Spin= Alpha [all …]
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/dports/games/freeorion/freeorion-0.4.10.2/GG/GG/ |
H A D | Spin.h | 72 class Spin : public Control 87 ~Spin(); 212 Spin<T>::~Spin() in ~Spin() 226 T Spin<T>::Value() const in Value() 230 T Spin<T>::StepSize() const in StepSize() 234 T Spin<T>::MinValue() const in MinValue() 238 T Spin<T>::MaxValue() const in MaxValue() 266 void Spin<T>::Render() in Render() 297 void Spin<T>::SetColor(Clr c) in SetColor() 305 void Spin<T>::Incr() in Incr() [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/prop_uhf_h2o/ |
H A D | prop_uhf_h2o.out | 473 Indirect Spin-Spin Coupling Tensors 582 Indirect Spin-Spin Tensors (in Hz) 621 Total Spin-Spin Coupling Tensor (Hz): 667 Total Spin-Spin Coupling Tensor (Hz): 713 Total Spin-Spin Coupling Tensor (Hz): 759 Total Spin-Spin Coupling Tensor (Hz): 805 Total Spin-Spin Coupling Tensor (Hz): 851 Total Spin-Spin Coupling Tensor (Hz): 1166 Indirect Spin-Spin Coupling Tensors 1274 Indirect Spin-Spin Tensors (in Hz) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/prop_uhf_h2o/ |
H A D | prop_uhf_h2o.out | 473 Indirect Spin-Spin Coupling Tensors 582 Indirect Spin-Spin Tensors (in Hz) 621 Total Spin-Spin Coupling Tensor (Hz): 667 Total Spin-Spin Coupling Tensor (Hz): 713 Total Spin-Spin Coupling Tensor (Hz): 759 Total Spin-Spin Coupling Tensor (Hz): 805 Total Spin-Spin Coupling Tensor (Hz): 851 Total Spin-Spin Coupling Tensor (Hz): 1166 Indirect Spin-Spin Coupling Tensors 1274 Indirect Spin-Spin Tensors (in Hz) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dplot/ |
H A D | get_dens.F | 20 Character*8 Spin 73 If (Spin.eq.'TOTAL') Then 75 Else If (Spin.eq.'SPINDENS') Then 77 Else If (Spin.eq.'ALPHA') Then 78 Else If (Spin.eq.'BETA') Then 139 SubRoutine ChangeOcc(OccNo,nBF,Spin) argument 148 Character*8 Spin 156 If (Spin.eq.'SPINDENS') Then 158 Else If (Spin.eq.'ALPHA') Then 160 Else If (Spin.eq.'BETA') Then [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dplot/ |
H A D | get_dens.F | 20 Character*8 Spin 73 If (Spin.eq.'TOTAL') Then 75 Else If (Spin.eq.'SPINDENS') Then 77 Else If (Spin.eq.'ALPHA') Then 78 Else If (Spin.eq.'BETA') Then 139 SubRoutine ChangeOcc(OccNo,nBF,Spin) argument 148 Character*8 Spin 156 If (Spin.eq.'SPINDENS') Then 158 Else If (Spin.eq.'ALPHA') Then 160 Else If (Spin.eq.'BETA') Then [all …]
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