smeagol
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| - | ====== Equilibriom Kpoins ====== | ||
| - | melo by to fungovat, skousel jsem 1D H chain, H111 bulk, a Si100 bulk, vsude to fungovalo pro vice k-bodu. | ||
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| - | Chyba vznikala pri jednom k-bodu, protoze se v tom pripade pouzivala na inverovani GF lapack subrutina pro symetricke matice | ||
| - | Predelal sem to aby se vzdy pouzivala subrutina pro obecne matice | ||
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| - | Voltage se aplykuje v diag_k_NET_eq.f90 na diagonalu hamiltonianu. | ||
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| - | ====== Nonequlibrim Khon-Sham ====== | ||
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| - | Aktualne to vypada ze to konverguje alespon pro H-Chain pri nulovem napeti | ||
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| - | nefungje pro non-zero VBias. Musis se poresit nejak jinak. Melo by se nastavovat VBias vstupujici do smeaglu, nikoli ho umele pricitat k hamiltonianu jako se to deje v Fir2smeagol_eq v diag_k_NET_eq.f90 | ||
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| - | -------------------------------------------- | ||
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| - | New files: | ||
| - | /SM_INTERFACE/read_LRE.f90 read electrode rho, H, S matrices for each k (if ismeagol = 1) | ||
| - | /UTIL/writeout_H2Sm.f90 write out electrode rho, H, S matrices (if iwrtHSrho = 1) from "bulk" calculation for "smeagol" calculation | ||
| - | /SOLVESH_DIAG/kspace_NET.f90 solve in each k-point using smeagol | ||
| - | /SOLVESH_DIAG/diag_k_NET.f90 allcocate and read ELECTRODE files, call read_LRE, call kspace_NET | ||
| - | /SOLVESH_DIAG/get_Sp12k.f90 get S matrix^(1/2) for lowdin transform from smeagol density | ||
| - | /LOOPS/main_loop_NET.f90 just call scf_loop_NET | ||
| - | /LOOPS/scf_loop_NET.f90 | ||
| - | /MODULES/smeagol.f90 definition of all smeagol global variables | ||
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| - | Modified files: | ||
| - | /MODULES/options.f90 integer ismeagol | ||
| - | /MODULES/outputs.f90 integer iwrtHSrho | ||
| - | /INITIALIZERS/initbasics.f90 call readbias, allocate_bias (if ismeagol = 1) | ||
| - | /LOOPS/main_loop.f90 | ||
| - | /READFILES/readparam.f90 | ||
| - | /UTIL/postscf.f90 | ||
smeagol.txt ยท Last modified: 2012/12/04 15:59 (external edit)
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