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c: change the required shape of electric field to nloc * 3 #3237

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Feb 6, 2024
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c: change the required shape of electric field to nloc * 3 #3237

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37c19cc
c: change the required shape of electric field to nloc * 3
njzjz Feb 5, 2024
f43ba1d
fix docs in c_api.h
njzjz Feb 5, 2024
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8 changes: 4 additions & 4 deletions source/api_c/include/c_api.h
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Expand Up @@ -1134,20 +1134,20 @@ extern void DP_DeleteDipoleChargeModifier(DP_DipoleChargeModifier* dcm);
*modifier with the neighbor list. (double version)
* @param[in] dcm The dipole charge modifier to use.
* @param[in] natoms The number of atoms.
* @param[in] coord The coordinates of atoms. The array should be of size natoms
* @param[in] coord The coordinates of atoms. The array should be of size nall
*x 3.
* @param[in] atype The atom types. The array should contain natoms ints.
* @param[in] atype The atom types. The array should contain nall ints.
* @param[in] cell The cell of the region. The array should be of size 9. Pass
*NULL if pbc is not used.
* @param[in] pairs The pairs of atoms. The list should contain npairs pairs of
*ints.
* @param[in] npairs The number of pairs.
* @param[in] delef_ The electric field on each atom. The array should be of
*size nframes x natoms x 3.
*size nframes x nloc x 3.
* @param[in] nghost The number of ghost atoms.
* @param[in] nlist The neighbor list.
* @param[out] dfcorr_ Output force correction. The array should be of size
*natoms x 3.
*nall x 3.
* @param[out] dvcorr_ Output virial correction. The array should be of size 9.
* @warning The output arrays should be allocated before calling this function.
*Pass NULL if not required.
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6 changes: 3 additions & 3 deletions source/api_c/include/deepmd.hpp
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Expand Up @@ -1965,13 +1965,13 @@ class DipoleChargeModifier {
* @param[out] dfcorr_ The force correction on each atom.
* @param[out] dvcorr_ The virial correction.
* @param[in] dcoord_ The coordinates of atoms. The array should be of size
*natoms x 3.
* @param[in] datype_ The atom types. The list should contain natoms ints.
*nall x 3.
* @param[in] datype_ The atom types. The list should contain nall ints.
* @param[in] dbox The cell of the region. The array should be of size 9.
* @param[in] pairs The pairs of atoms. The list should contain npairs pairs
*of ints.
* @param[in] delef_ The electric field on each atom. The array should be of
*size natoms x 3.
*size nghost x 3.
* @param[in] nghost The number of ghost atoms.
* @param[in] lmp_list The neighbor list.
**/
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2 changes: 1 addition & 1 deletion source/api_c/src/c_api.cc
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Expand Up @@ -785,7 +785,7 @@ inline void DP_DipoleChargeModifierComputeNList_variant(
for (int i = 0; i < npairs; i++) {
pairs_.push_back(std::make_pair(pairs[i * 2], pairs[i * 2 + 1]));
}
std::vector<VALUETYPE> delef_(delef, delef + natoms * 3);
std::vector<VALUETYPE> delef_(delef, delef + (natoms - nghost) * 3);
std::vector<VALUETYPE> df, dv;

DP_REQUIRES_OK(dcm, dcm->dcm.compute(df, dv, coord_, atype_, cell_, pairs_,
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6 changes: 3 additions & 3 deletions source/api_cc/include/DataModifier.h
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Expand Up @@ -127,13 +127,13 @@ class DipoleChargeModifier {
* @param[out] dfcorr_ The force correction on each atom.
* @param[out] dvcorr_ The virial correction.
* @param[in] dcoord_ The coordinates of atoms. The array should be of size
*natoms x 3.
* @param[in] datype_ The atom types. The list should contain natoms ints.
*nall x 3.
* @param[in] datype_ The atom types. The list should contain nall ints.
* @param[in] dbox The cell of the region. The array should be of size 9.
* @param[in] pairs The pairs of atoms. The list should contain npairs pairs
*of ints.
* @param[in] delef_ The electric field on each atom. The array should be of
*size natoms x 3.
*size nloc x 3.
* @param[in] nghost The number of ghost atoms.
* @param[in] lmp_list The neighbor list.
**/
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6 changes: 3 additions & 3 deletions source/api_cc/include/DataModifierTF.h
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Expand Up @@ -42,13 +42,13 @@ class DipoleChargeModifierTF : public DipoleChargeModifierBase {
* @param[out] dfcorr_ The force correction on each atom.
* @param[out] dvcorr_ The virial correction.
* @param[in] dcoord_ The coordinates of atoms. The array should be of size
*natoms x 3.
* @param[in] datype_ The atom types. The list should contain natoms ints.
*nall x 3.
* @param[in] datype_ The atom types. The list should contain nall ints.
* @param[in] dbox The cell of the region. The array should be of size 9.
* @param[in] pairs The pairs of atoms. The list should contain npairs pairs
*of ints.
* @param[in] delef_ The electric field on each atom. The array should be of
*size natoms x 3.
*size nloc x 3.
* @param[in] nghost The number of ghost atoms.
* @param[in] lmp_list The neighbor list.
**/
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