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typewise cutoff factors #684

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Aug 7, 2024
Merged

typewise cutoff factors #684

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41 changes: 27 additions & 14 deletions src/force/nep3.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -171,8 +171,8 @@ NEP3::NEP3(const char* file_potential, const int num_atoms)

// cutoff 4.2 3.7 80 47 1
tokens = get_tokens(input);
if (tokens.size() != 5 && tokens.size() != 7) {
std::cout << "This line should be cutoff rc_radial rc_angular MN_radial MN_angular [use_typewise_cutoff] [use_typewise_cutoff_zbl].\n";
if (tokens.size() != 5 && tokens.size() != 8) {
std::cout << "This line should be cutoff rc_radial rc_angular MN_radial MN_angular [radial_factor] [angular_factor] [zbl_factor].\n";
exit(1);
}
paramb.rc_radial = get_float_from_token(tokens[1], __FILE__, __LINE__);
Expand All @@ -189,9 +189,16 @@ NEP3::NEP3(const char* file_potential, const int num_atoms)
printf(" enlarged MN_radial = %d.\n", paramb.MN_radial);
printf(" enlarged MN_angular = %d.\n", paramb.MN_angular);

if (tokens.size() == 7) {
paramb.use_typewise_cutoff = get_int_from_token(tokens[5], __FILE__, __LINE__);
paramb.use_typewise_cutoff_zbl = get_int_from_token(tokens[6], __FILE__, __LINE__);
if (tokens.size() == 8) {
paramb.typewise_cutoff_radial_factor = get_float_from_token(tokens[5], __FILE__, __LINE__);
paramb.typewise_cutoff_angular_factor = get_float_from_token(tokens[6], __FILE__, __LINE__);
paramb.typewise_cutoff_zbl_factor = get_float_from_token(tokens[7], __FILE__, __LINE__);
if (paramb.typewise_cutoff_radial_factor > 0.0f) {
paramb.use_typewise_cutoff = true;
}
if (paramb.typewise_cutoff_zbl_factor > 0.0f) {
paramb.use_typewise_cutoff_zbl = true;
}
}
#ifdef USE_TABLE
if (paramb.use_typewise_cutoff) {
Expand Down Expand Up @@ -510,8 +517,8 @@ static __global__ void find_neighbor_list_large_box(
if (paramb.use_typewise_cutoff) {
int z1 = paramb.atomic_numbers[t1];
int z2 = paramb.atomic_numbers[t2];
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.5f, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.0f, rc_angular);
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_radial_factor, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_angular_factor, rc_angular);
}

if (d12_square >= rc_radial * rc_radial) {
Expand Down Expand Up @@ -593,7 +600,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -640,7 +648,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -793,7 +802,8 @@ static __global__ void find_force_radial(
float fc12, fcp12;
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc_and_fcp(rc, rcinv, d12, fc12, fcp12);
Expand Down Expand Up @@ -935,7 +945,8 @@ static __global__ void find_partial_force_angular(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc_and_fcp(rc, rcinv, d12, fc12, fcp12);
Expand Down Expand Up @@ -1045,7 +1056,7 @@ static __global__ void find_force_ZBL(
float rc_outer = zbl.rc_outer;
if (paramb.use_typewise_cutoff_zbl) {
// zi and zj start from 1, so need to minus 1 here
rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor, rc_outer);
rc_inner = rc_outer * 0.5f;
}
find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
Expand Down Expand Up @@ -1571,7 +1582,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -1617,7 +1629,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down
3 changes: 3 additions & 0 deletions src/force/nep3.cuh
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Original file line number Diff line number Diff line change
Expand Up @@ -49,6 +49,9 @@ public:
struct ParaMB {
bool use_typewise_cutoff = false;
bool use_typewise_cutoff_zbl = false;
float typewise_cutoff_radial_factor = 0.0f;
float typewise_cutoff_angular_factor = 0.0f;
float typewise_cutoff_zbl_factor = 0.0f;
int version = 4; // NEP version, 3 for NEP3 and 4 for NEP4
int model_type =
0; // 0=potential, 1=dipole, 2=polarizability, 3=temperature-dependent free energy
Expand Down
41 changes: 27 additions & 14 deletions src/force/nep3_multigpu.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -173,8 +173,8 @@ NEP3_MULTIGPU::NEP3_MULTIGPU(

// cutoff 4.2 3.7 80 47 1
tokens = get_tokens(input);
if (tokens.size() != 5 && tokens.size() != 7) {
std::cout << "This line should be cutoff rc_radial rc_angular MN_radial MN_angular [use_typewise_cutoff] [use_typewise_cutoff_zbl].\n";
if (tokens.size() != 5 && tokens.size() != 8) {
std::cout << "This line should be cutoff rc_radial rc_angular MN_radial MN_angular [radial_factor] [angular_factor] [zbl_factor].\n";
exit(1);
}
paramb.rc_radial = get_float_from_token(tokens[1], __FILE__, __LINE__);
Expand All @@ -191,9 +191,16 @@ NEP3_MULTIGPU::NEP3_MULTIGPU(
printf(" enlarged MN_radial = %d.\n", paramb.MN_radial);
printf(" enlarged MN_angular = %d.\n", paramb.MN_angular);

if (tokens.size() == 7) {
paramb.use_typewise_cutoff = get_int_from_token(tokens[5], __FILE__, __LINE__);
paramb.use_typewise_cutoff_zbl = get_int_from_token(tokens[6], __FILE__, __LINE__);
if (tokens.size() == 8) {
paramb.typewise_cutoff_radial_factor = get_float_from_token(tokens[5], __FILE__, __LINE__);
paramb.typewise_cutoff_angular_factor = get_float_from_token(tokens[6], __FILE__, __LINE__);
paramb.typewise_cutoff_zbl_factor = get_float_from_token(tokens[7], __FILE__, __LINE__);
if (paramb.typewise_cutoff_radial_factor > 0.0f) {
paramb.use_typewise_cutoff = true;
}
if (paramb.typewise_cutoff_zbl_factor > 0.0f) {
paramb.use_typewise_cutoff_zbl = true;
}
}
#ifdef USE_TABLE
if (paramb.use_typewise_cutoff) {
Expand Down Expand Up @@ -784,8 +791,8 @@ static __global__ void find_neighbor_list_large_box(
if (paramb.use_typewise_cutoff) {
int z1 = paramb.atomic_numbers[t1];
int z2 = paramb.atomic_numbers[t2];
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.5f, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.0f, rc_angular);
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_radial_factor, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_angular_factor, rc_angular);
}

if (d12_square >= rc_radial * rc_radial) {
Expand Down Expand Up @@ -866,7 +873,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -912,7 +920,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -1061,7 +1070,8 @@ static __global__ void find_force_radial(
float fc12, fcp12;
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc_and_fcp(rc, rcinv, d12, fc12, fcp12);
Expand Down Expand Up @@ -1203,7 +1213,8 @@ static __global__ void find_partial_force_angular(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc_and_fcp(rc, rcinv, d12, fc12, fcp12);
Expand Down Expand Up @@ -1312,7 +1323,7 @@ static __global__ void find_force_ZBL(
float rc_outer = zbl.rc_outer;
if (paramb.use_typewise_cutoff_zbl) {
// zi and zj start from 1, so need to minus 1 here
rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor, rc_outer);
rc_inner = rc_outer * 0.5f;
}
find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
Expand Down Expand Up @@ -1972,7 +1983,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -2018,7 +2030,8 @@ static __global__ void find_descriptor(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down
3 changes: 3 additions & 0 deletions src/force/nep3_multigpu.cuh
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Original file line number Diff line number Diff line change
Expand Up @@ -79,6 +79,9 @@ public:
struct ParaMB {
bool use_typewise_cutoff = false;
bool use_typewise_cutoff_zbl = false;
float typewise_cutoff_radial_factor = 0.0f;
float typewise_cutoff_angular_factor = 0.0f;
float typewise_cutoff_zbl_factor = 0.0f;
int num_gpus = 1;
int version = 4; // NEP version, 3 for NEP3 and 4 for NEP4
int model_type =
Expand Down
24 changes: 15 additions & 9 deletions src/force/nep3_small_box.cuh
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Original file line number Diff line number Diff line change
Expand Up @@ -131,8 +131,8 @@ static __global__ void find_neighbor_list_small_box(
if (paramb.use_typewise_cutoff) {
int z1 = paramb.atomic_numbers[t1];
int z2 = paramb.atomic_numbers[t2];
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.5f, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * 2.0f, rc_angular);
rc_radial = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_radial_factor, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_angular_factor, rc_angular);
}

if (distance_square < rc_radial * rc_radial) {
Expand Down Expand Up @@ -214,7 +214,8 @@ static __global__ void find_descriptor_small_box(
int t2 = g_type[n2];
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -257,7 +258,8 @@ static __global__ void find_descriptor_small_box(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -380,7 +382,8 @@ static __global__ void find_descriptor_small_box(
int t2 = g_type[n2];
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -423,7 +426,8 @@ static __global__ void find_descriptor_small_box(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc(rc, rcinv, d12, fc12);
Expand Down Expand Up @@ -524,7 +528,8 @@ static __global__ void find_force_radial_small_box(
float fc12, fcp12;
float rc = paramb.rc_radial;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.5f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_radial_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc_and_fcp(rc, rcinv, d12, fc12, fcp12);
Expand Down Expand Up @@ -669,7 +674,8 @@ static __global__ void find_force_angular_small_box(
int t2 = g_type[n2];
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]] + COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * 2.0f, rc);
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, rc);
}
float rcinv = 1.0f / rc;
find_fc_and_fcp(rc, rcinv, d12, fc12, fcp12);
Expand Down Expand Up @@ -801,7 +807,7 @@ static __global__ void find_force_ZBL_small_box(
float rc_outer = zbl.rc_outer;
if (paramb.use_typewise_cutoff_zbl) {
// zi and zj start from 1, so need to minus 1 here
rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor, rc_outer);
rc_inner = rc_outer * 0.5f;
}
find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
Expand Down
7 changes: 4 additions & 3 deletions src/main_nep/fitness.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -312,13 +312,14 @@ void Fitness::write_nep_txt(FILE* fid_nep, Parameters& para, float* elite)
if (para.use_typewise_cutoff || para.use_typewise_cutoff_zbl) {
fprintf(
fid_nep,
"cutoff %g %g %d %d %d %d\n",
"cutoff %g %g %d %d %g %g %g\n",
para.rc_radial,
para.rc_angular,
max_NN_radial,
max_NN_angular,
para.use_typewise_cutoff ? 1 : 0,
para.use_typewise_cutoff_zbl ? 1 : 0);
para.typewise_cutoff_radial_factor,
para.typewise_cutoff_angular_factor,
para.typewise_cutoff_zbl_factor);
} else {
fprintf(
fid_nep,
Expand Down
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