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fix(cc): add atomic argument to DeepPotBase::computew (deepmodeli…
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…ng#3996)

See deepmodeling#3969 for the
background.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
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## Summary by CodeRabbit

- **New Features**
- Introduced an 'atomic' parameter in various compute functions to
enable atomic energy and virial calculations, providing more granular
control over computations.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
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@njzjz
njzjz authored Jul 24, 2024
1 parent a708c7a commit 806859b
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Showing 6 changed files with 377 additions and 399 deletions.
151 changes: 77 additions & 74 deletions source/api_cc/include/DeepPot.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -61,30 +61,31 @@ class DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Request atomic energy and virial if atomic is true.
* @{
**/
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 std::vector<double>& fparam,
const std::vector<double>& aparam,
const bool atomic) = 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,
const std::vector<float>& aparam,
const bool atomic) = 0;
/** @} */
/**
* @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
Expand All @@ -111,36 +112,37 @@ class DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Request atomic energy and virial if atomic is true.
* @{
**/
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(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,
const std::vector<double>& aparam,
const bool atomic) = 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,
const std::vector<float>& aparam,
const bool atomic) = 0;
/** @} */

/**
Expand All @@ -167,32 +169,33 @@ class DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Request atomic energy and virial if atomic is true.
* @{
**/
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 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,
const std::vector<double>& aparam,
const bool atomic) = 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,
const std::vector<float>& aparam,
const bool atomic) = 0;
/** @} */
/**
* @brief Get the cutoff radius.
Expand Down
126 changes: 68 additions & 58 deletions source/api_cc/include/DeepPotPT.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -60,6 +60,7 @@ class DeepPotPT : public DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Whether to compute the atomic energy and virial.
**/
template <typename VALUETYPE, typename ENERGYVTYPE>
void compute(ENERGYVTYPE& ener,
Expand All @@ -70,8 +71,9 @@ class DeepPotPT : public DeepPotBase {
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>());
const std::vector<VALUETYPE>& fparam,
const std::vector<VALUETYPE>& aparam,
const bool atomic);
/**
* @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
*by using this DP.
Expand All @@ -96,6 +98,7 @@ class DeepPotPT : public DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Whether to compute the atomic energy and virial.
**/
template <typename VALUETYPE, typename ENERGYVTYPE>
void compute(ENERGYVTYPE& ener,
Expand All @@ -109,8 +112,9 @@ class DeepPotPT : public DeepPotBase {
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>());
const std::vector<VALUETYPE>& fparam,
const std::vector<VALUETYPE>& aparam,
const bool atomic);
/**
* @brief Evaluate the energy, force, and virial with the mixed type
*by using this DP.
Expand All @@ -132,18 +136,19 @@ class DeepPotPT : public DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Whether to compute the atomic energy and virial.
**/
template <typename VALUETYPE, typename ENERGYVTYPE>
void compute_mixed_type(
ENERGYVTYPE& 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>());
void compute_mixed_type(ENERGYVTYPE& 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,
const std::vector<VALUETYPE>& aparam,
const bool atomic);
/**
* @brief Evaluate the energy, force, and virial with the mixed type
*by using this DP.
Expand All @@ -167,20 +172,21 @@ class DeepPotPT : public DeepPotBase {
* nframes x natoms x dim_aparam.
* natoms x dim_aparam. Then all frames are assumed to be provided with the
*same aparam.
* @param[in] atomic Whether to compute the atomic energy and virial.
**/
template <typename VALUETYPE, typename ENERGYVTYPE>
void compute_mixed_type(
ENERGYVTYPE& 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>());
void compute_mixed_type(ENERGYVTYPE& 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,
const std::vector<VALUETYPE>& aparam,
const bool atomic);

public:
/**
Expand Down Expand Up @@ -248,8 +254,9 @@ class DeepPotPT : public DeepPotBase {
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>());
const std::vector<double>& fparam,
const std::vector<double>& aparam,
const bool atomic);
void computew(std::vector<double>& ener,
std::vector<float>& force,
std::vector<float>& virial,
Expand All @@ -258,8 +265,9 @@ class DeepPotPT : public DeepPotBase {
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>());
const std::vector<float>& fparam,
const std::vector<float>& aparam,
const bool atomic);
void computew(std::vector<double>& ener,
std::vector<double>& force,
std::vector<double>& virial,
Expand All @@ -271,8 +279,9 @@ class DeepPotPT : public DeepPotBase {
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>());
const std::vector<double>& fparam,
const std::vector<double>& aparam,
const bool atomic);
void computew(std::vector<double>& ener,
std::vector<float>& force,
std::vector<float>& virial,
Expand All @@ -284,32 +293,33 @@ class DeepPotPT : public DeepPotBase {
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>());
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>());
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>());
const std::vector<float>& fparam,
const std::vector<float>& aparam,
const bool atomic);
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,
const std::vector<double>& aparam,
const bool atomic);
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,
const std::vector<float>& aparam,
const bool atomic);

private:
int num_intra_nthreads, num_inter_nthreads;
Expand Down
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