2019-01-25 11:39:31 +01:00
|
|
|
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
|
2019-02-11 15:52:49 +01:00
|
|
|
!if(same_xc_func)then
|
|
|
|
|
! do i = 1, ao_num
|
|
|
|
|
! do j = 1, ao_num
|
|
|
|
|
! ao_potential_alpha_xc(j,i) = potential_xc_alpha_ao(j,i,1)
|
|
|
|
|
! ao_potential_beta_xc(j,i) = potential_xc_beta_ao(j,i,1)
|
|
|
|
|
! enddo
|
|
|
|
|
! enddo
|
|
|
|
|
!else
|
|
|
|
|
do i = 1, ao_num
|
|
|
|
|
do j = 1, ao_num
|
|
|
|
|
ao_potential_alpha_xc(j,i) = potential_c_alpha_ao(j,i,1) + potential_x_alpha_ao(j,i,1)
|
|
|
|
|
ao_potential_beta_xc(j,i) = potential_c_beta_ao(j,i,1) + potential_x_beta_ao(j,i,1)
|
|
|
|
|
enddo
|
2019-01-25 11:39:31 +01:00
|
|
|
enddo
|
2019-02-11 15:52:49 +01:00
|
|
|
!endif
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
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
|
