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Searched refs:Set_Density_Grid (Results 1 – 25 of 122) sorted by relevance

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/dports/science/openmx/openmx3.8/source/
H A Dmakefile160 Band_DFT_MO.o Unfolding_Bands.o Band_DFT_Dosout.o Set_Density_Grid.o \
403 Set_Density_Grid.o: Set_Density_Grid.c openmx_common.h
404 $(CC) -c Set_Density_Grid.c
H A DDFT.c1756 time11 += Set_Density_Grid(Cnt_kind,Calc_CntOrbital_ON,DM[0]); in DFT()
1775 time11 += Set_Density_Grid(Cnt_kind,Calc_CntOrbital_ON,DM[0]); in DFT()
1840 time11 += Set_Density_Grid(Cnt_kind,Calc_CntOrbital_ON,DM[0]); in DFT()
2292 time11 += Set_Density_Grid(1, 0, DM[0]); in DFT()
/dports/science/openmx/openmx3.8/work/input_example/
H A DH2O-EF.out320 Set_Density_Grid = 0 0.305 0 0.305
H A DMethane.out320 Set_Density_Grid = 0 0.120 0 0.120
H A DHMn.out332 Set_Density_Grid = 0 2.126 0 2.126
H A DMol_MnO.out367 Set_Density_Grid = 0 1.574 0 1.574
H A DGraphite4.out808 Set_Density_Grid = 0 0.611 0 0.611
H A DBenzene.out439 Set_Density_Grid = 0 1.155 0 1.155
H A DGlycine.out419 Set_Density_Grid = 0 0.893 0 0.893
H A DH2O.out404 Set_Density_Grid = 0 0.465 0 0.465
H A DCrys-MnO.out3918 Set_Density_Grid = 0 4.400 0 4.400
H A DNdia2.out2348 Set_Density_Grid = 0 0.112 0 0.112
H A DCr2.out753 Set_Density_Grid = 0 3.634 0 3.634
H A DCO.out641 Set_Density_Grid = 0 1.950 0 1.950
/dports/science/openmx/openmx3.8/work/nbo_example/
H A DEC_NAO.std844 Set_Density_Grid = 1.46888
884 Set_Density_Grid = 8 1.397 5 1.536
/dports/science/openmx/openmx3.8/work/negf_example/
H A Dlead-chain.out4683 Set_Density_Grid = 31 0.733 55 0.746
H A Dlead-au-chain-nc.out11673 Set_Density_Grid = 62 11.807 34 11.849
H A Dnegf-graphene.out902 Set_Density_Grid = 40 2.745 61 3.051
/dports/science/openmx/openmx3.8/work/wf_example/
H A DSi.out2321 Set_Density_Grid = 4 3.776 10 3.777
H A DpmCVO.out5664 Set_Density_Grid = 6 10.380 1 10.383
H A DBenzene.out798 Set_Density_Grid = 14 0.868 9 0.956
H A DVBz.out2464 Set_Density_Grid = 14 0.041 9 7.663
H A DGaAs.out5635 Set_Density_Grid = 6 0.755 15 0.756
/dports/science/openmx/openmx3.8/work/cellopt_example/
H A DCdia-OptC4.out2431 Set_Density_Grid = 4 6.005 0 6.009
/dports/science/openmx/openmx3.8/work/large_example/
H A DFeBCC.out19974 Set_Density_Grid = 2 8.997 5 9.007

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