diff --git a/src/dft_one_e/e_xc_general.irp.f b/src/dft_one_e/e_xc_general.irp.f index dc8b9d9a..fc9f9fd2 100644 --- a/src/dft_one_e/e_xc_general.irp.f +++ b/src/dft_one_e/e_xc_general.irp.f @@ -15,7 +15,7 @@ prefix = "" for f in functionals: print """ %sif (trim(exchange_functional) == '%s') then - energy_x = energy_x_%s"""%(prefix, f, f) + energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f) prefix = "else " print """ else diff --git a/src/dft_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f index 237af8c0..2f45a464 100644 --- a/src/dft_one_e/pot_general.irp.f +++ b/src/dft_one_e/pot_general.irp.f @@ -17,8 +17,8 @@ prefix = "" for f in functionals: print """ %sif (trim(exchange_functional) == '%s') then - potential_x_alpha_ao = potential_x_alpha_ao_%s - potential_x_beta_ao = potential_x_beta_ao_%s"""%(prefix, f, f, f) + potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s + potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f) prefix = "else " print """ else