mod_energyloop Module
for all energies in the energy loop: - t-matrix is calculated - dyson equation is solved - density is calculated
Subroutines
public subroutine energyloop(my_rank, mpi_size, ITSCF, cell, vpot, shapefun, zatom, natom, nspin, lmaxatom, lmaxd, density, ielast, ez, wez, config, gmat, gmatonsite, tmat, energyparts, ldau)
- License
- Category
- KKRimp, physical-observables, communication, input-output
Main energy loop of the program
Arguments
| 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(:) |