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/dports/science/gabedit/GabeditSrc251_300720/utils/examples/
H A DexampleSpheric.gab47 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 …]
H A DexampleCartezian.gab47 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 …]
/dports/devel/py-cclib/cclib-1.7.1/test/io/data/
H A Dmolden5.7_C_bigbasis.molden89 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 …]
H A Dmolden5.7_dvb_un_sp.molden230 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 …]
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/CDA/COBH3_ORCA/
H A DCOBH3.molden111 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 …]
H A DCO.molden60 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 …]
H A DBH3.molden63 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dcorr_mk_ref.F221 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/
H A Dcorr_mk_ref.F221 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 …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/
H A Dcohp.py384 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rimp2_grad/
H A Dcreate_dra.F41 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 …]
H A Dprep_sep.F40 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 …]
H A Ddelete_dra.F30 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rimp2_grad/
H A Dcreate_dra.F41 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 …]
H A Dprep_sep.F40 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 …]
H A Ddelete_dra.F30 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,
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/tests/
H A Dtest_cohp.py58 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 …]
H A Dtest_bandstructure.py22 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 …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/molden/result/
H A Dmolden_CH2O_3-21G.molden.inp109 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 …]
/dports/biology/molden/molden5.8/test/
H A Dadf.molf257 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 …]
/dports/games/freeorion/freeorion-0.4.10.2/GG/GG/
H A DSpin.h72 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/prop_uhf_h2o/
H A Dprop_uhf_h2o.out473 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/prop_uhf_h2o/
H A Dprop_uhf_h2o.out473 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dplot/
H A Dget_dens.F20 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dplot/
H A Dget_dens.F20 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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