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39 lines
1.1 KiB
Fortran
39 lines
1.1 KiB
Fortran
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BEGIN_PROVIDER [double precision, energy_x, (N_states)]
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&BEGIN_PROVIDER [double precision, energy_c, (N_states)]
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implicit none
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BEGIN_DOC
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! correlation and exchange energies general providers.
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END_DOC
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if(trim(exchange_functional)=="short_range_LDA")then
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energy_x = energy_sr_x_LDA
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energy_x = energy_sr_x_LDA
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else if(exchange_functional.EQ."short_range_PBE")then
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energy_x = energy_sr_x_PBE
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energy_x = energy_sr_x_PBE
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else if(exchange_functional.EQ."None")then
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energy_x = 0.d0
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energy_x = 0.d0
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else
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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stop
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endif
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if(trim(correlation_functional)=="short_range_LDA")then
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energy_c = energy_sr_c_LDA
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energy_c = energy_sr_c_LDA
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else if(correlation_functional.EQ."short_range_PBE")then
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energy_c = energy_sr_c_PBE
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energy_c = energy_sr_c_PBE
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else if(correlation_functional.EQ."None")then
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energy_c = 0.d0
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energy_c = 0.d0
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else
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print*, 'Correlation functional required does not ecist ...'
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print*,'correlation_functional',correlation_functional
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stop
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endif
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END_PROVIDER
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