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Commit 550acc7

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simplify code
1 parent df78640 commit 550acc7

5 files changed

Lines changed: 224 additions & 1756 deletions

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src/main_nep/fitness.cu

Lines changed: 1 addition & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,6 @@ Get the fitness
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#include "fitness.cuh"
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#include "nep.cuh"
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#include "nep_charge.cuh"
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#include "nep_charge_vdw.cuh"
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#include "tnep.cuh"
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#include "parameters.cuh"
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#include "structure.cuh"
@@ -128,12 +127,9 @@ Fitness::Fitness(Parameters& para)
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potential.reset(
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new TNEP(para, N, N_times_max_NN_radial, N_times_max_NN_angular, para.version, deviceCount));
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} else {
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if (para.charge_mode >= 1 && para.charge_mode <= 3) {
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if (para.charge_mode >= 1 && para.charge_mode <= 4) {
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potential.reset(
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new NEP_Charge(para, N, Nc, N_times_max_NN_radial, N_times_max_NN_angular, para.version, deviceCount));
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} else if (para.charge_mode == 4) {
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potential.reset(
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new NEP_ChargeVdW(para, N, Nc, N_times_max_NN_radial, N_times_max_NN_angular, para.version, deviceCount));
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} else {
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potential.reset(
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new NEP(para, N, N_times_max_NN_radial, N_times_max_NN_angular, para.version, deviceCount));

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