Program Listing for File DeepPot.h
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// SPDX-License-Identifier: LGPL-3.0-or-later
#pragma once
#include <memory>
#include "common.h"
#include "neighbor_list.h"
namespace deepmd {
class DeepPotBase {
public:
DeepPotBase(){};
virtual ~DeepPotBase(){};
DeepPotBase(const std::string& model,
const int& gpu_rank = 0,
const std::string& file_content = "");
virtual void init(const std::string& model,
const int& gpu_rank = 0,
const std::string& file_content = "") = 0;
virtual void computew(
std::vector<double>& ener,
std::vector<double>& force,
std::vector<double>& virial,
std::vector<double>& atom_energy,
std::vector<double>& atom_virial,
const std::vector<double>& coord,
const std::vector<int>& atype,
const std::vector<double>& box,
const std::vector<double>& fparam = std::vector<double>(),
const std::vector<double>& aparam = std::vector<double>()) = 0;
virtual void computew(
std::vector<double>& ener,
std::vector<float>& force,
std::vector<float>& virial,
std::vector<float>& atom_energy,
std::vector<float>& atom_virial,
const std::vector<float>& coord,
const std::vector<int>& atype,
const std::vector<float>& box,
const std::vector<float>& fparam = std::vector<float>(),
const std::vector<float>& aparam = std::vector<float>()) = 0;
virtual void computew(
std::vector<double>& ener,
std::vector<double>& force,
std::vector<double>& virial,
std::vector<double>& atom_energy,
std::vector<double>& atom_virial,
const std::vector<double>& coord,
const std::vector<int>& atype,
const std::vector<double>& box,
const int nghost,
const InputNlist& inlist,
const int& ago,
const std::vector<double>& fparam = std::vector<double>(),
const std::vector<double>& aparam = std::vector<double>()) = 0;
virtual void computew(
std::vector<double>& ener,
std::vector<float>& force,
std::vector<float>& virial,
std::vector<float>& atom_energy,
std::vector<float>& atom_virial,
const std::vector<float>& coord,
const std::vector<int>& atype,
const std::vector<float>& box,
const int nghost,
const InputNlist& inlist,
const int& ago,
const std::vector<float>& fparam = std::vector<float>(),
const std::vector<float>& aparam = std::vector<float>()) = 0;
virtual void computew_mixed_type(
std::vector<double>& ener,
std::vector<double>& force,
std::vector<double>& virial,
std::vector<double>& atom_energy,
std::vector<double>& atom_virial,
const int& nframes,
const std::vector<double>& coord,
const std::vector<int>& atype,
const std::vector<double>& box,
const std::vector<double>& fparam = std::vector<double>(),
const std::vector<double>& aparam = std::vector<double>()) = 0;
virtual void computew_mixed_type(
std::vector<double>& ener,
std::vector<float>& force,
std::vector<float>& virial,
std::vector<float>& atom_energy,
std::vector<float>& atom_virial,
const int& nframes,
const std::vector<float>& coord,
const std::vector<int>& atype,
const std::vector<float>& box,
const std::vector<float>& fparam = std::vector<float>(),
const std::vector<float>& aparam = std::vector<float>()) = 0;
virtual double cutoff() const = 0;
virtual int numb_types() const = 0;
virtual int numb_types_spin() const = 0;
virtual int dim_fparam() const = 0;
virtual int dim_aparam() const = 0;
virtual void get_type_map(std::string& type_map) = 0;
virtual bool is_aparam_nall() const = 0;
};
class DeepPot {
public:
DeepPot();
~DeepPot();
DeepPot(const std::string& model,
const int& gpu_rank = 0,
const std::string& file_content = "");
void init(const std::string& model,
const int& gpu_rank = 0,
const std::string& file_content = "");
void print_summary(const std::string& pre) const;
template <typename VALUETYPE>
void compute(ENERGYTYPE& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(std::vector<ENERGYTYPE>& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(ENERGYTYPE& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const int nghost,
const InputNlist& inlist,
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(std::vector<ENERGYTYPE>& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const int nghost,
const InputNlist& inlist,
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(ENERGYTYPE& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
std::vector<VALUETYPE>& atom_energy,
std::vector<VALUETYPE>& atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(std::vector<ENERGYTYPE>& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
std::vector<VALUETYPE>& atom_energy,
std::vector<VALUETYPE>& atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(ENERGYTYPE& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
std::vector<VALUETYPE>& atom_energy,
std::vector<VALUETYPE>& atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const int nghost,
const InputNlist& lmp_list,
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(std::vector<ENERGYTYPE>& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
std::vector<VALUETYPE>& atom_energy,
std::vector<VALUETYPE>& atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const int nghost,
const InputNlist& lmp_list,
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute_mixed_type(
ENERGYTYPE& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
const int& nframes,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute_mixed_type(
std::vector<ENERGYTYPE>& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
const int& nframes,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute_mixed_type(
ENERGYTYPE& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
std::vector<VALUETYPE>& atom_energy,
std::vector<VALUETYPE>& atom_virial,
const int& nframes,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute_mixed_type(
std::vector<ENERGYTYPE>& ener,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& virial,
std::vector<VALUETYPE>& atom_energy,
std::vector<VALUETYPE>& atom_virial,
const int& nframes,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
double cutoff() const;
int numb_types() const;
int numb_types_spin() const;
int dim_fparam() const;
int dim_aparam() const;
void get_type_map(std::string& type_map);
bool is_aparam_nall() const;
private:
bool inited;
std::shared_ptr<deepmd::DeepPotBase> dp;
};
class DeepPotModelDevi {
public:
DeepPotModelDevi();
~DeepPotModelDevi();
DeepPotModelDevi(const std::vector<std::string>& models,
const int& gpu_rank = 0,
const std::vector<std::string>& file_contents =
std::vector<std::string>());
void init(const std::vector<std::string>& models,
const int& gpu_rank = 0,
const std::vector<std::string>& file_contents =
std::vector<std::string>());
template <typename VALUETYPE>
void compute(std::vector<ENERGYTYPE>& all_ener,
std::vector<std::vector<VALUETYPE> >& all_force,
std::vector<std::vector<VALUETYPE> >& all_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const int nghost,
const InputNlist& lmp_list,
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
template <typename VALUETYPE>
void compute(std::vector<ENERGYTYPE>& all_ener,
std::vector<std::vector<VALUETYPE> >& all_force,
std::vector<std::vector<VALUETYPE> >& all_virial,
std::vector<std::vector<VALUETYPE> >& all_atom_energy,
std::vector<std::vector<VALUETYPE> >& all_atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const int nghost,
const InputNlist& lmp_list,
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
double cutoff() const {
assert(inited);
return dps[0].cutoff();
};
int numb_types() const {
assert(inited);
return dps[0].numb_types();
};
int numb_types_spin() const {
assert(inited);
return dps[0].numb_types_spin();
};
int dim_fparam() const {
assert(inited);
return dps[0].dim_fparam();
};
int dim_aparam() const {
assert(inited);
return dps[0].dim_aparam();
};
template <typename VALUETYPE>
void compute_avg(VALUETYPE& dener, const std::vector<VALUETYPE>& all_energy);
template <typename VALUETYPE>
void compute_avg(std::vector<VALUETYPE>& avg,
const std::vector<std::vector<VALUETYPE> >& xx);
template <typename VALUETYPE>
void compute_std(std::vector<VALUETYPE>& std,
const std::vector<VALUETYPE>& avg,
const std::vector<std::vector<VALUETYPE> >& xx,
const int& stride);
template <typename VALUETYPE>
void compute_relative_std(std::vector<VALUETYPE>& std,
const std::vector<VALUETYPE>& avg,
const VALUETYPE eps,
const int& stride);
template <typename VALUETYPE>
void compute_std_e(std::vector<VALUETYPE>& std,
const std::vector<VALUETYPE>& avg,
const std::vector<std::vector<VALUETYPE> >& xx);
template <typename VALUETYPE>
void compute_std_f(std::vector<VALUETYPE>& std,
const std::vector<VALUETYPE>& avg,
const std::vector<std::vector<VALUETYPE> >& xx);
template <typename VALUETYPE>
void compute_relative_std_f(std::vector<VALUETYPE>& std,
const std::vector<VALUETYPE>& avg,
const VALUETYPE eps);
bool is_aparam_nall() const {
assert(inited);
return dps[0].is_aparam_nall();
};
private:
unsigned numb_models;
std::vector<deepmd::DeepPot> dps;
bool inited;
};
} // namespace deepmd