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added dft_one_e
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src/dft_one_e/NEED
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1
src/dft_one_e/NEED
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@ -0,0 +1 @@
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dft_utils_one_e
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@ -11,6 +11,12 @@
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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."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."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."None")then
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energy_x = 0.d0
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energy_x = 0.d0
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@ -26,6 +32,12 @@
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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."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."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."None")then
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energy_c = 0.d0
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energy_c = 0.d0
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@ -1,2 +1,2 @@
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dft_utils_one_e
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dft_one_e
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scf_utils
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@ -1,2 +1,2 @@
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dft_utils_one_e
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dft_one_e
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scf_utils
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