melo by to fungovat, skousel jsem 1D H chain, H111 bulk, a Si100 bulk, vsude to fungovalo pro vice k-bodu.

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

Voltage se aplykuje v diag_k_NET_eq.f90 na diagonalu hamiltonianu.

Aktualne to vypada ze to konverguje alespon pro H-Chain pri nulovem napeti

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

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

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