| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-RANN/ |
| H A D | rann_fingerprint_bond.cpp | 466 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
493 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
528 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
548 dfeaturesx[jnum*f+count]-=dfeaturesx[jj*f+count]; in do3bodyfeatureset_singleneighborloop()
663 dfeaturesx[jj*f+count]+=dot1*c4; in do3bodyfeatureset_doubleneighborloop()
680 dfeaturesx[jj*f+count]+=c7; in do3bodyfeatureset_doubleneighborloop()
709 dfeaturesx[jj*f+count]+=dot1*c4; in do3bodyfeatureset_doubleneighborloop()
720 dfeaturesx[jj*f+count]+=c7; in do3bodyfeatureset_doubleneighborloop()
762 dfeaturesx[jj*f+count]+=dot1*c4; in do3bodyfeatureset_doubleneighborloop()
779 dfeaturesx[jj*f+count]+=c7; in do3bodyfeatureset_doubleneighborloop()
[all …]
|
| H A D | rann_fingerprint_bondscreened.cpp | 482 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
489 dfeaturesx[n*mb+a2+count+kk*f]+=B1*dSijkx[jj*jnum+kk]; in do3bodyfeatureset_singleneighborloop()
519 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
564 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
591 dfeaturesx[jnum*f+count]-=dfeaturesx[jj*f+count]; in do3bodyfeatureset_singleneighborloop()
705 dfeaturesx[jj*f+count]+=dot1*c4; in do3bodyfeatureset_doubleneighborloop()
708 dfeaturesx[kk*f+count]+=dot1*c42; in do3bodyfeatureset_doubleneighborloop()
722 dfeaturesx[jj*f+count]+=c7; in do3bodyfeatureset_doubleneighborloop()
725 dfeaturesx[kk*f+count]+=dot1*(m*c10+c42); in do3bodyfeatureset_doubleneighborloop()
744 dfeaturesx[kk*f+count]+=2*Bijk[n][m]*dSijkx[jj*jnum+kk]; in do3bodyfeatureset_doubleneighborloop()
[all …]
|
| H A D | rann_fingerprint_bondscreenedspin.cpp | 490 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
503 dfeaturesx[n*mb+a2+count+kk*f]+=B1*dSijkx[jj*jnum+kk]; in do3bodyfeatureset_singleneighborloop()
533 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
584 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
617 dfeaturesx[jnum*f+count]-=dfeaturesx[jj*f+count]; in do3bodyfeatureset_singleneighborloop()
747 dfeaturesx[jj*f+count]+=dot1*c4*spj*spk; in do3bodyfeatureset_doubleneighborloop()
750 dfeaturesx[kk*f+count]+=dot1*c42*spj*spk; in do3bodyfeatureset_doubleneighborloop()
764 dfeaturesx[jj*f+count]+=c7*spj*spk; in do3bodyfeatureset_doubleneighborloop()
767 dfeaturesx[kk*f+count]+=dot1*(m*c10+c42)*spj*spk; in do3bodyfeatureset_doubleneighborloop()
795 dfeaturesx[kk*f+count]+=2*Bijk[n][m]*dSijkx[jj*jnum+kk]; in do3bodyfeatureset_doubleneighborloop()
[all …]
|
| H A D | rann_fingerprint_bondspin.cpp | 482 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
518 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
562 dfeaturesx[ai] += dBbx; in do3bodyfeatureset_singleneighborloop()
588 dfeaturesx[jnum*f+count]-=dfeaturesx[jj*f+count]; in do3bodyfeatureset_singleneighborloop()
712 dfeaturesx[jj*f+count]+=dot1*c4*spj*spk; in do3bodyfeatureset_doubleneighborloop()
729 dfeaturesx[jj*f+count]+=c7*spj*spk; in do3bodyfeatureset_doubleneighborloop()
769 dfeaturesx[jj*f+count]+=dot1*c4*spj*spj; in do3bodyfeatureset_doubleneighborloop()
780 dfeaturesx[jj*f+count]+=c7*spj*spj; in do3bodyfeatureset_doubleneighborloop()
833 dfeaturesx[jj*f+count]+=dot1*c4*spj*spk; in do3bodyfeatureset_doubleneighborloop()
850 dfeaturesx[jj*f+count]+=c7*spj*spk; in do3bodyfeatureset_doubleneighborloop()
[all …]
|
| H A D | rann_fingerprint_radialscreened.cpp | 180 void Fingerprint_radialscreened::compute_fingerprint(double * features,double * dfeaturesx,double *… in compute_fingerprint() argument
227 dfeaturesx[jj*f+count]+=rt1*delx+rt*dSikx[jj]; in compute_fingerprint()
232 dfeaturesx[kk*f+count]+=rt*dSijkx[jj*jnum+kk]; in compute_fingerprint()
243 dfeaturesx[jnum*f+count]-=dfeaturesx[jj*f+count]; in compute_fingerprint()
|
| H A D | rann_fingerprint_radialscreenedspin.cpp | 181 void Fingerprint_radialscreenedspin::compute_fingerprint(double * features,double * dfeaturesx,doub… in compute_fingerprint() argument
238 dfeaturesx[jj*f+count]+=rt1*delx+rt*dSikx[jj]; in compute_fingerprint()
243 dfeaturesx[kk*f+count]+=rt*dSijkx[jj*jnum+kk]; in compute_fingerprint()
254 dfeaturesx[jnum*f+count]-=dfeaturesx[jj*f+count]; in compute_fingerprint()
|
| H A D | pair_rann.cpp | 129 dfeaturesx = nullptr; in PairRANN()
210 memory->destroy(dfeaturesx); in deallocate()
735 memory->create(dfeaturesx,fmax*nmax2,"pair:dfeaturesx"); in check_potential()
828 memory->grow(dfeaturesx,fmax*nmax2,"pair:dfeaturesx"); in compute()
872 dfeaturesx[j]=dfeaturesy[j]=dfeaturesz[j]=0; in compute()
885 …j]->screen==false)fingerprints[itype][j]->compute_fingerprint(features,dfeaturesx,dfeaturesy,dfeat… in compute()
887 …j]->screen==false)fingerprints[itype][j]->compute_fingerprint(features,dfeaturesx,dfeaturesy,dfeat… in compute()
894 …j]->screen==false)fingerprints[itype][j]->compute_fingerprint(features,dfeaturesx,dfeaturesy,dfeat… in compute()
896 …j]->screen==false)fingerprints[itype][j]->compute_fingerprint(features,dfeaturesx,dfeaturesy,dfeat… in compute()
1112 dlayerx[jj][k]=dfeaturesx[jj*f+k]; in propagateforward()
[all …]
|
| H A D | rann_fingerprint_radial.cpp | 179 void Fingerprint_radial::compute_fingerprint(double * features,double * dfeaturesx,double *dfeature… in compute_fingerprint() argument
226 dfeaturesx[jj*f+count]+=rt*delx; in compute_fingerprint()
230 dfeaturesx[jnum*f+count]-=rt*delx; in compute_fingerprint()
|
| H A D | rann_fingerprint_radialspin.cpp | 180 void Fingerprint_radialspin::compute_fingerprint(double * features,double * dfeaturesx,double *dfea… in compute_fingerprint() argument
238 dfeaturesx[jj*f+count]+=rt*delx; in compute_fingerprint()
242 dfeaturesx[jnum*f+count]-=rt*delx; in compute_fingerprint()
|
| H A D | pair_rann.h | 94 **dSijkxc, **dSijkyc, **dSijkzc, *dfeaturesx, *dfeaturesy, *dfeaturesz, *features; variable
|