Skip to content

support multiple frames DeepPot in C/hpp API #2309

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
wanghan-iapcm merged 2 commits into from
Feb 13, 2023
Merged

support multiple frames DeepPot in C/hpp API #2309

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
1ed6e4b
support multiple frames DeepPot in C/hpp API
njzjz Feb 10, 2023
9097088
revert typo
njzjz Feb 13, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
166 changes: 166 additions & 0 deletions source/api_c/include/c_api.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -47,6 +47,7 @@ extern DP_DeepPot* DP_NewDeepPotWithParam(const char* c_model,

/**
* @brief Evaluate the energy, force and virial by using a DP. (double version)
* @attention The number of frames is assumed to be 1.
* @param[in] dp The DP to use.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
Expand Down Expand Up @@ -77,6 +78,7 @@ extern void DP_DeepPotCompute(DP_DeepPot* dp,

/**
* @brief Evaluate the energy, force and virial by using a DP. (float version)
* @attention The number of frames is assumed to be 1.
* @param[in] dp The DP to use.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
Expand Down Expand Up @@ -108,6 +110,7 @@ extern void DP_DeepPotComputef(DP_DeepPot* dp,
/**
* @brief Evaluate the energy, force and virial by using a DP with the neighbor
*list. (double version)
* @attention The number of frames is assumed to be 1.
* @param[in] dp The DP to use.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
Expand Down Expand Up @@ -145,6 +148,7 @@ extern void DP_DeepPotComputeNList(DP_DeepPot* dp,
/**
* @brief Evaluate the energy, force and virial by using a DP with the neighbor
*list. (float version)
* @attention The number of frames is assumed to be 1.
* @param[in] dp The DP to use.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
Expand Down Expand Up @@ -179,6 +183,168 @@ extern void DP_DeepPotComputeNListf(DP_DeepPot* dp,
float* atomic_energy,
float* atomic_virial);

/**
* @brief Evaluate the energy, force and virial by using a DP. (double version)
* @version 2
* @param[in] dp The DP to use.
* @param[in] nframes The number of frames.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
*x 3.
* @param[in] atype The atom types. The array should contain natoms ints.
* @param[in] box The cell of the region. The array should be of size 9. Pass
*NULL if pbc is not used.
* @param[in] fparam The frame parameters. (not work at this time)
* @param[in] aparam The atom parameters. (not work at this time)
* @param[out] energy Output energy.
* @param[out] force Output force. The array should be of size natoms x 3.
* @param[out] virial Output virial. The array should be of size 9.
* @param[out] atomic_energy Output atomic energy. The array should be of size
*natoms.
* @param[out] atomic_virial Output atomic virial. The array should be of size
*natoms x 9.
* @warning The output arrays should be allocated before calling this function.
*Pass NULL if not required.
**/
extern void DP_DeepPotCompute2(DP_DeepPot* dp,
const int nframes,
const int natom,
const double* coord,
const int* atype,
const double* cell,
const double* fparam,
const double* aparam,
double* energy,
double* force,
double* virial,
double* atomic_energy,
double* atomic_virial);

/**
* @brief Evaluate the energy, force and virial by using a DP. (float version)
* @version 2
* @param[in] dp The DP to use.
* @param[in] nframes The number of frames.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
*x 3.
* @param[in] atype The atom types. The array should contain natoms ints.
* @param[in] box The cell of the region. The array should be of size 9. Pass
*NULL if pbc is not used.
* @param[in] fparam The frame parameters. (not work at this time)
* @param[in] aparam The atom parameters. (not work at this time)
* @param[out] energy Output energy.
* @param[out] force Output force. The array should be of size natoms x 3.
* @param[out] virial Output virial. The array should be of size 9.
* @param[out] atomic_energy Output atomic energy. The array should be of size
*natoms.
* @param[out] atomic_virial Output atomic virial. The array should be of size
*natoms x 9.
* @warning The output arrays should be allocated before calling this function.
*Pass NULL if not required.
**/
extern void DP_DeepPotComputef2(DP_DeepPot* dp,
const int nframes,
const int natom,
const float* coord,
const int* atype,
const float* cell,
const float* fparam,
const float* aparam,
double* energy,
float* force,
float* virial,
float* atomic_energy,
float* atomic_virial);

/**
* @brief Evaluate the energy, force and virial by using a DP with the neighbor
*list. (double version)
* @version 2
* @param[in] dp The DP to use.
* @param[in] nframes The number of frames.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
*x 3.
* @param[in] atype The atom types. The array should contain natoms ints.
* @param[in] box The cell of the region. The array should be of size 9. Pass
*NULL if pbc is not used.
* @param[in] nghost The number of ghost atoms.
* @param[in] nlist The neighbor list.
* @param[in] ago Update the internal neighbour list if ago is 0.
* @param[in] fparam The frame parameters. (not work at this time)
* @param[in] aparam The atom parameters. (not work at this time)
* @param[out] energy Output energy.
* @param[out] force Output force. The array should be of size natoms x 3.
* @param[out] virial Output virial. The array should be of size 9.
* @param[out] atomic_energy Output atomic energy. The array should be of size
*natoms.
* @param[out] atomic_virial Output atomic virial. The array should be of size
*natoms x 9.
* @warning The output arrays should be allocated before calling this function.
*Pass NULL if not required.
**/
extern void DP_DeepPotComputeNList2(DP_DeepPot* dp,
const int nframes,
const int natom,
const double* coord,
const int* atype,
const double* cell,
const int nghost,
const DP_Nlist* nlist,
const int ago,
const double* fparam,
const double* aparam,
double* energy,
double* force,
double* virial,
double* atomic_energy,
double* atomic_virial);

/**
* @brief Evaluate the energy, force and virial by using a DP with the neighbor
*list. (float version)
* @version 2
* @param[in] dp The DP to use.
* @param[in] nframes The number of frames.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
*x 3.
* @param[in] atype The atom types. The array should contain natoms ints.
* @param[in] box The cell of the region. The array should be of size 9. Pass
*NULL if pbc is not used.
* @param[in] nghost The number of ghost atoms.
* @param[in] nlist The neighbor list.
* @param[in] ago Update the internal neighbour list if ago is 0.
* @param[in] fparam The frame parameters. (not work at this time)
* @param[in] aparam The atom parameters. (not work at this time)
* @param[out] energy Output energy.
* @param[out] force Output force. The array should be of size natoms x 3.
* @param[out] virial Output virial. The array should be of size 9.
* @param[out] atomic_energy Output atomic energy. The array should be of size
*natoms.
* @param[out] atomic_virial Output atomic virial. The array should be of size
*natoms x 9.
* @warning The output arrays should be allocated before calling this function.
*Pass NULL if not required.
**/
extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp,
const int nframes,
const int natom,
const float* coord,
const int* atype,
const float* cell,
const int nghost,
const DP_Nlist* nlist,
const int ago,
const float* fparam,
const float* aparam,
double* energy,
float* force,
float* virial,
float* atomic_energy,
float* atomic_virial);

/**
* @brief The deep potential model deviation.
**/
Expand Down
Loading