mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
26 lines
725 B
Fortran
26 lines
725 B
Fortran
|
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)]
|
||
|
|
&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)]
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,k,l
|
||
|
|
ao_potential_alpha_xc = 0.d0
|
||
|
|
ao_potential_beta_xc = 0.d0
|
||
|
|
do i = 1, ao_num
|
||
|
|
do j = 1, ao_num
|
||
|
|
ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1)
|
||
|
|
ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, e_exchange_dft]
|
||
|
|
implicit none
|
||
|
|
e_exchange_dft = energy_x(1)
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, e_correlation_dft]
|
||
|
|
implicit none
|
||
|
|
e_correlation_dft = energy_c(1)
|
||
|
|
|
||
|
|
END_PROVIDER
|