BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)] &BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)] &BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)] &BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)] implicit none BEGIN_DOC ! define here your exchange/correlation potentials for alpha/beta electrons END_DOC potential_new_functional_x_alpha_ao = 0.d0 potential_new_functional_c_alpha_ao = 0.d0 potential_new_functional_x_beta_ao = 0.d0 potential_new_functional_c_beta_ao = 0.d0 if(trim(new_exchange_functional)=="your_new_keyword")then potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider potential_new_functional_x_beta_ao = 0.d0 ! replace by your new provider else if(new_exchange_functional.EQ."None")then potential_new_functional_x_alpha_ao = 0.d0 potential_new_functional_x_beta_ao = 0.d0 else print*, 'Exchange functional required does not exist ...' print*,'new_exchange_functional',new_exchange_functional stop endif if(trim(new_correlation_functional)=="your_new_keyword")then potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider potential_new_functional_c_beta_ao = 0.d0 ! replace by your new provider else if(new_correlation_functional.EQ."None")then potential_new_functional_c_alpha_ao = 0.d0 potential_new_functional_c_beta_ao = 0.d0 else print*, 'Correlation functional required does not ecist ...' print*,'new_correlation_functional',new_correlation_functional stop endif END_PROVIDER