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apply clang-format #717

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Aug 29, 2024
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apply clang-format #717

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16ea7d5
apply clang-format
YouQixiaowu Aug 29, 2024
01105a3
remove erroneously submitted dll
YouQixiaowu Aug 29, 2024
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13 changes: 6 additions & 7 deletions src/force/dftd3.cu
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -42,13 +42,12 @@ namespace
{
const int MN = 10000; // maximum number of neighbors for one atom
const std::string ELEMENTS[NUM_ELEMENTS] = {
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P",
"S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
"Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh",
"Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd",
"Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re",
"Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th",
"Pa", "U", "Np", "Pu"};
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S",
"Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge",
"As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd",
"In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd",
"Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg",
"Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu"};

void __global__ find_dftd3_coordination_number_small_box(
DFTD3::DFTD3_Para dftd3_para,
Expand Down
81 changes: 53 additions & 28 deletions src/force/nep3.cu
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,13 +32,12 @@ heat transport, Phys. Rev. B. 104, 104309 (2021).
#include <vector>

const std::string ELEMENTS[NUM_ELEMENTS] = {
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P",
"S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
"Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh",
"Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd",
"Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re",
"Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th",
"Pa", "U", "Np", "Pu"};
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S",
"Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge",
"As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd",
"In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd",
"Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg",
"Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu"};

void NEP3::initialize_dftd3()
{
Expand Down Expand Up @@ -123,7 +122,9 @@ NEP3::NEP3(const char* file_potential, const int num_atoms)
paramb.version = 4;
paramb.model_type = 2;
} else {
std::cout << tokens[0] << " is an unsupported NEP model. We only support NEP3 and NEP4 models now." << std::endl;
std::cout << tokens[0]
<< " is an unsupported NEP model. We only support NEP3 and NEP4 models now."
<< std::endl;
exit(1);
}
paramb.num_types = get_int_from_token(tokens[1], __FILE__, __LINE__);
Expand Down Expand Up @@ -175,7 +176,8 @@ 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() != 8) {
std::cout << "This line should be cutoff rc_radial rc_angular MN_radial MN_angular [radial_factor] [angular_factor] [zbl_factor].\n";
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 Down Expand Up @@ -224,7 +226,7 @@ NEP3::NEP3(const char* file_potential, const int num_atoms)
tokens = get_tokens(input);
if (tokens.size() != 3) {
std::cout << "This line should be basis_size basis_size_radial basis_size_angular."
<< std::endl;
<< std::endl;
exit(1);
}
paramb.basis_size_radial = get_int_from_token(tokens[1], __FILE__, __LINE__);
Expand Down Expand Up @@ -518,8 +520,12 @@ 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]) * paramb.typewise_cutoff_radial_factor, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_angular_factor, 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 @@ -601,13 +607,16 @@ 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]]) * paramb.typewise_cutoff_radial_factor, 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);
float fn12[MAX_NUM_N];

find_fn(paramb.basis_size_radial, rcinv, d12, fc12, fn12);
for (int n = 0; n <= paramb.n_max_radial; ++n) {
float gn12 = 0.0f;
Expand Down Expand Up @@ -649,8 +658,11 @@ 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]]) * paramb.typewise_cutoff_angular_factor, 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 @@ -803,8 +815,11 @@ 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]]) * paramb.typewise_cutoff_radial_factor, 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 @@ -946,16 +961,18 @@ 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]]) * paramb.typewise_cutoff_angular_factor, 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);

float fn12[MAX_NUM_N];
float fnp12[MAX_NUM_N];
find_fn_and_fnp(
paramb.basis_size_angular, rcinv, d12, fc12, fcp12, fn12, fnp12);
find_fn_and_fnp(paramb.basis_size_angular, rcinv, d12, fc12, fcp12, fn12, fnp12);
for (int n = 0; n <= paramb.n_max_angular; ++n) {
float gn12 = 0.0f;
float gnp12 = 0.0f;
Expand Down Expand Up @@ -1057,7 +1074,9 @@ 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]) * paramb.typewise_cutoff_zbl_factor, 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 @@ -1583,8 +1602,11 @@ 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]]) * paramb.typewise_cutoff_radial_factor, 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 @@ -1630,8 +1652,11 @@ 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]]) * paramb.typewise_cutoff_angular_factor, 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
8 changes: 4 additions & 4 deletions src/force/nep3.cuh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -76,13 +76,13 @@ public:
};

struct ANN {
int dim = 0; // dimension of the descriptor
int num_neurons1 = 0; // number of neurons in the 1st hidden layer
int num_para = 0; // number of parameters
int dim = 0; // dimension of the descriptor
int num_neurons1 = 0; // number of neurons in the 1st hidden layer
int num_para = 0; // number of parameters
const float* w0[NUM_ELEMENTS]; // weight from the input layer to the hidden layer
const float* b0[NUM_ELEMENTS]; // bias for the hidden layer
const float* w1[NUM_ELEMENTS]; // weight from the hidden layer to the output layer
const float* b1; // bias for the output layer
const float* b1; // bias for the output layer
const float* c;
// for the scalar part of polarizability
const float* w0_pol[10];
Expand Down
76 changes: 51 additions & 25 deletions src/force/nep3_multigpu.cu
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -34,13 +34,12 @@ when there is NVlink, but is also not very bad when there is only PCI-E.
#include <vector>

const std::string ELEMENTS[NUM_ELEMENTS] = {
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P",
"S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
"Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh",
"Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd",
"Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re",
"Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th",
"Pa", "U", "Np", "Pu"};
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S",
"Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge",
"As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd",
"In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd",
"Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg",
"Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu"};

void NEP3_MULTIGPU::initialize_dftd3()
{
Expand Down Expand Up @@ -125,7 +124,9 @@ NEP3_MULTIGPU::NEP3_MULTIGPU(
paramb.version = 4;
paramb.model_type = 2;
} else {
std::cout << tokens[0] << " is an unsupported NEP model. We only support NEP3 and NEP4 models now." << std::endl;
std::cout << tokens[0]
<< " is an unsupported NEP model. We only support NEP3 and NEP4 models now."
<< std::endl;
exit(1);
}
paramb.num_types = get_int_from_token(tokens[1], __FILE__, __LINE__);
Expand Down Expand Up @@ -177,7 +178,8 @@ NEP3_MULTIGPU::NEP3_MULTIGPU(
// cutoff 4.2 3.7 80 47 1
tokens = get_tokens(input);
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";
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 Down Expand Up @@ -792,8 +794,12 @@ 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]) * paramb.typewise_cutoff_radial_factor, rc_radial);
rc_angular = min((COVALENT_RADIUS[z1] + COVALENT_RADIUS[z2]) * paramb.typewise_cutoff_angular_factor, 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 @@ -874,8 +880,11 @@ 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]]) * paramb.typewise_cutoff_radial_factor, 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 @@ -919,10 +928,13 @@ static __global__ void find_descriptor(
#else
float fc12;
int t2 = g_type[n2];
float rc = paramb.rc_angular;
float rc = paramb.rc_angular;
if (paramb.use_typewise_cutoff) {
rc = min((COVALENT_RADIUS[paramb.atomic_numbers[t1]]
+ COVALENT_RADIUS[paramb.atomic_numbers[t2]]) * paramb.typewise_cutoff_angular_factor, 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 @@ -1071,8 +1083,11 @@ 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]]) * paramb.typewise_cutoff_radial_factor, 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 @@ -1214,8 +1229,11 @@ 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]]) * paramb.typewise_cutoff_angular_factor, 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 @@ -1324,7 +1342,9 @@ 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]) * paramb.typewise_cutoff_zbl_factor, 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 @@ -1984,8 +2004,11 @@ 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]]) * paramb.typewise_cutoff_radial_factor, 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 @@ -2031,8 +2054,11 @@ 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]]) * paramb.typewise_cutoff_angular_factor, 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
8 changes: 4 additions & 4 deletions src/force/nep3_multigpu.cuh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -107,13 +107,13 @@ public:
};

struct ANN {
int dim = 0; // dimension of the descriptor
int num_neurons1 = 0; // number of neurons in the 1st hidden layer
int num_para = 0; // number of parameters
int dim = 0; // dimension of the descriptor
int num_neurons1 = 0; // number of neurons in the 1st hidden layer
int num_para = 0; // number of parameters
const float* w0[NUM_ELEMENTS]; // weight from the input layer to the hidden layer
const float* b0[NUM_ELEMENTS]; // bias for the hidden layer
const float* w1[NUM_ELEMENTS]; // weight from the hidden layer to the output layer
const float* b1; // bias for the output layer
const float* b1; // bias for the output layer
const float* c;
// for the scalar part of polarizability
const float* w0_pol[10];
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