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New files: [code] /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 [code]
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
