init_freeze_buffers Subroutine

public subroutine init_freeze_buffers()

Initialize the local storage for the diagonal and one-electron terms (two-electron terms are shared memory). This is called before reading in the 6-index integrals

Arguments

None

Source Code

    subroutine init_freeze_buffers()
        ! Setup the buffers for accumulating the correction per processor

        if(nFrozen > 0) then
            ECore_local = 0.0_dp
            if(allocated(TMat_local)) deallocate(TMat_local)
            allocate(TMat_local(size(TMat2D, dim=1), size(TMat2D, dim=2)))
            if(allocated(TMat_total)) deallocate(TMat_total)
            allocate(TMat_total(size(TMat2D, dim=1), size(TMat2D, dim=2)))
            TMat_local = 0.0_dp
            TMat_total = 0.0_dp

        end if
    end subroutine init_freeze_buffers