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modify exx_v_threshold in tests for new settings
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4 files changed

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-4
lines changed

4 files changed

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source/module_parameter/input_parameter.h

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@@ -535,7 +535,7 @@ struct Input_para
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std::string exx_real_number = "default"; ///< exx calculated in real or complex
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double exx_pca_threshold = 0.0001; ///< threshold to screen on-site ABFs in exx
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double exx_c_threshold = 0.0001; ///< threshold to screen C matrix in exx
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double exx_v_threshold = 0.1; ///< threshold to screen C matrix in exx
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double exx_v_threshold = 0.1; ///< threshold to screen V matrix in exx
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double exx_dm_threshold = 0.0001; ///< threshold to screen density matrix in exx
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double exx_schwarz_threshold = 0; ///< threshold to screen exx using Cauchy-Schwartz inequality
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double exx_cauchy_threshold = 1e-07; ///< threshold to screen exx using Cauchy-Schwartz inequality

tests/08_EXX/07_KP_CR_HSE/INPUT

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@@ -29,7 +29,7 @@ dft_functional hse
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exx_real_number 1
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exx_pca_threshold 1E-3
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exx_c_threshold 1E-3
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exx_v_threshold 1
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exx_v_threshold 0.25
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exx_dm_threshold 1E-3
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exx_cauchy_threshold 1E-4
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exx_ccp_rmesh_times 1

tests/08_EXX/08_KP_HSE_symm/INPUT

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@@ -30,7 +30,7 @@ dft_functional hse
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exx_real_number 1
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exx_pca_threshold 1E-4
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exx_c_threshold 1E-4
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exx_v_threshold 1
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exx_v_threshold 0.25
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exx_dm_threshold 1E-4
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exx_cauchy_threshold 1E-6
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exx_ccp_rmesh_times 1

tests/08_EXX/11_KP_PBE0/INPUT

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@@ -29,7 +29,7 @@ dft_functional pbe0
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exx_real_number 1
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exx_pca_threshold 1E-3
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exx_c_threshold 1E-3
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exx_v_threshold 1
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exx_v_threshold 0.25
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exx_dm_threshold 1E-3
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exx_cauchy_threshold 1E-4
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exx_ccp_rmesh_times 2

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