for all energies in the energy loop: - t-matrix is calculated - dyson equation is solved - density is calculated
M a i n
e n e r g y
l o o p
o f
t h e
p r o g r a m
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer | :: | my_rank | ||||
integer | :: | mpi_size | ||||
integer | :: | ITSCF | ||||
type(CELL_TYPE) | :: | cell(natom) | ||||
real(kind=dp) | :: | vpot(:,:,:,:) | ||||
type(shapefun_type) | :: | shapefun(natom) | ||||
real(kind=dp) | :: | zatom(natom) | ||||
integer | :: | natom | ||||
integer | :: | nspin | ||||
integer | :: | lmaxatom(natom) | ||||
integer | :: | lmaxd | ||||
type(DENSITY_TYPE), | allocatable | :: | density(:) | |||
integer | :: | ielast | ||||
complex(kind=dpc) | :: | ez(ielast) | ||||
complex(kind=dpc) | :: | wez(ielast) | ||||
type(config_type) | :: | config | ||||
type(gmat_type) | :: | gmat | ||||
type(gmatonsite_type), | allocatable | :: | gmatonsite(:,:) | |||
type(tmat_type), | allocatable | :: | tmat(:,:) | |||
type(ENERGYPARTS_TYPE) | :: | energyparts | ||||
type(ldau_type) | :: | ldau(:) |