born_charges_oct_m::born_charges_t Type Reference

Detailed Description

Definition at line 137 of file born_charges.F90.

Public Attributes
complex(real64), dimension(:, :, :), allocatable, public	charge
	i, j, atom: Z*(i,j) = dF(j)/dE(i) = dP(i) / dR(j) More...

Private Attributes
complex(real64), dimension(:,:), allocatable	sum_ideal
	the sum of born charges according to acoustic sum rule More...
complex(real64), dimension(:,:), allocatable	delta
	discrepancy of sum of born charge tensors from sum rule, per atom More...
logical	correct
	correct according to sum rule? More...

Member Data Documentation

charge

complex(real64), dimension(:, :, :), allocatable, public born_charges_oct_m::born_charges_t::charge

i, j, atom: Z*(i,j) = dF(j)/dE(i) = dP(i) / dR(j)

Definition at line 139 of file born_charges.F90.

sum_ideal

complex(real64), dimension(:,:), allocatable born_charges_oct_m::born_charges_t::sum_ideal

private

the sum of born charges according to acoustic sum rule

Definition at line 140 of file born_charges.F90.

delta

complex(real64), dimension(:,:), allocatable born_charges_oct_m::born_charges_t::delta

private

discrepancy of sum of born charge tensors from sum rule, per atom

Definition at line 141 of file born_charges.F90.

correct

logical born_charges_oct_m::born_charges_t::correct

private

correct according to sum rule?

Definition at line 142 of file born_charges.F90.

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The documentation for this type was generated from the following file:

• ions/born_charges.F90