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