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added dft_one_e

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eginer 2019-01-29 16:13:43 +01:00
parent dd5a451679
commit 3315d9855d
6 changed files with 15 additions and 2 deletions
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0
src/ao_basis/aos_value.irp.f → src/ao_basis/aos_in_r.irp.f
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1
src/dft_one_e/NEED Normal file
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@ -0,0 +1 @@
dft_utils_one_e

12
src/dft_utils_one_e/e_xc_general.irp.f → src/dft_one_e/e_xc_general.irp.f
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@ -11,6 +11,12 @@
else if(exchange_functional.EQ."short_range_PBE")then else if(exchange_functional.EQ."short_range_PBE")then
energy_x = energy_sr_x_PBE energy_x = energy_sr_x_PBE
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 else if(exchange_functional.EQ."None")then
energy_x = 0.d0 energy_x = 0.d0
energy_x = 0.d0 energy_x = 0.d0
@ -26,6 +32,12 @@
else if(correlation_functional.EQ."short_range_PBE")then else if(correlation_functional.EQ."short_range_PBE")then
energy_c = energy_sr_c_PBE energy_c = energy_sr_c_PBE
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 else if(correlation_functional.EQ."None")then
energy_c = 0.d0 energy_c = 0.d0
energy_c = 0.d0 energy_c = 0.d0

0
src/dft_utils_one_e/pot_general.irp.f → src/dft_one_e/pot_general.irp.f
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2
src/kohn_sham/NEED
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@ -1,2 +1,2 @@
dft_utils_one_e dft_one_e
scf_utils scf_utils

2
src/kohn_sham_rs/NEED
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@ -1,2 +1,2 @@
dft_utils_one_e dft_one_e
scf_utils scf_utils