35 lines
959 B
Fortran
35 lines
959 B
Fortran
BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num, ao_num)]
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&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num, ao_num)]
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implicit none
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integer :: i,j,k,l
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ao_potential_alpha_xc = 0.d0
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ao_potential_beta_xc = 0.d0
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if(same_xc_func)then
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do i = 1, ao_num
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do j = 1, ao_num
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ao_potential_alpha_xc(i,j) = potential_xc_alpha_ao(i,j,1)
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ao_potential_beta_xc(i,j) = potential_xc_beta_ao(i,j,1)
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enddo
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enddo
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else
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do i = 1, ao_num
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do j = 1, ao_num
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ao_potential_alpha_xc(i,j) = potential_c_alpha_ao(i,j,1) + potential_x_alpha_ao(i,j,1)
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ao_potential_beta_xc(i,j) = potential_c_beta_ao(i,j,1) + potential_x_beta_ao(i,j,1)
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, e_exchange_dft]
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implicit none
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e_exchange_dft = energy_x(1)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, e_correlation_dft]
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implicit none
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e_correlation_dft = energy_c(1)
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END_PROVIDER
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