mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
32 lines
873 B
Fortran
32 lines
873 B
Fortran
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num_align, ao_num)]
|
|
&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num_align, ao_num)]
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
ao_potential_alpha_xc = 0.d0
|
|
ao_potential_beta_xc = 0.d0
|
|
!if(exchange_functional == "LDA")then
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
ao_potential_alpha_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_alpha_ao(i,j,1)
|
|
ao_potential_beta_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_beta_ao(i,j,1)
|
|
enddo
|
|
enddo
|
|
!endif
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, e_exchange_dft]
|
|
implicit none
|
|
!if(exchange_functional == "LDA")then
|
|
e_exchange_dft = lda_exchange(1)
|
|
!endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, e_correlation_dft]
|
|
implicit none
|
|
!if(correlation_functional == "LDA")then
|
|
e_correlation_dft = 0.d0
|
|
!endif
|
|
|
|
END_PROVIDER
|