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zbl charge prediction fixed
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src/main_nep/snes.cu

Lines changed: 10 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -349,8 +349,16 @@ void SNES::compute(Parameters& para, Fitness* fitness_function)
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tokens = get_tokens(input);
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int num_lines_to_be_skipped = 5;
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if (
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tokens[0] == "nep3_zbl" || tokens[0] == "nep4_zbl" || tokens[0] == "nep3_zbl_temperature" ||
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tokens[0] == "nep4_zbl_temperature" || tokens[0] == "nep5_zbl") {
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tokens[0] == "nep3_zbl" ||
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tokens[0] == "nep4_zbl" ||
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tokens[0] == "nep3_zbl_temperature" ||
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tokens[0] == "nep4_zbl_temperature" ||
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tokens[0] == "nep3_zbl_charge1" ||
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tokens[0] == "nep3_zbl_charge2" ||
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tokens[0] == "nep3_zbl_charge3" ||
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tokens[0] == "nep4_zbl_charge1" ||
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tokens[0] == "nep4_zbl_charge2" ||
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tokens[0] == "nep4_zbl_charge3") {
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num_lines_to_be_skipped = 6;
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}
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