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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 22:23:31 +01:00

added dft_one_e

This commit is contained in:
eginer 2019-01-29 16:13:43 +01:00
parent dd5a451679
commit 3315d9855d
6 changed files with 15 additions and 2 deletions

1
src/dft_one_e/NEED Normal file
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dft_utils_one_e

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else if(exchange_functional.EQ."short_range_PBE")then
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
else if(exchange_functional.EQ."PBE")then
energy_x = energy_sr_x_PBE
energy_x = energy_sr_x_PBE
else if(exchange_functional.EQ."LDA")then
energy_x = energy_sr_x_LDA
energy_x = energy_sr_x_LDA
else if(exchange_functional.EQ."None")then
energy_x = 0.d0
energy_x = 0.d0
@ -26,6 +32,12 @@
else if(correlation_functional.EQ."short_range_PBE")then
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
else if(correlation_functional.EQ."PBE")then
energy_c = energy_sr_c_PBE
energy_c = energy_sr_c_PBE
else if(correlation_functional.EQ."LDA")then
energy_c = energy_sr_c_LDA
energy_c = energy_sr_c_LDA
else if(correlation_functional.EQ."None")then
energy_c = 0.d0
energy_c = 0.d0

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dft_utils_one_e
dft_one_e
scf_utils

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dft_utils_one_e
dft_one_e
scf_utils