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Searched refs:RotFile (Results 1 – 6 of 6) sorted by relevance

/dports/science/bagel/bagel-1.2.2/src/multi/casscf/
H A Dcassecond.h42 …std::shared_ptr<RotFile> compute_gradient(std::shared_ptr<const Matrix> cfock, std::shared_ptr<con…
44 …std::shared_ptr<RotFile> compute_denom(std::shared_ptr<const DFHalfDist> half, std::shared_ptr<con…
47 …std::shared_ptr<RotFile> compute_hess_trial(std::shared_ptr<const RotFile> trot, std::shared_ptr<c…
50 …std::shared_ptr<RotFile> apply_denom(std::shared_ptr<const RotFile> grad, std::shared_ptr<const Ro…
H A Dcassecond.cc64 shared_ptr<const RotFile> grad = compute_gradient(cfock, afock, qxr); in compute()
83 AugHess<RotFile> solver(max_micro_iter_, grad); in compute()
85 shared_ptr<RotFile> trot = apply_denom(grad, denom, 0.001, 1.0); in compute()
91 shared_ptr<const RotFile> residual; in compute()
113 shared_ptr<const RotFile> sol = solver.civec(); in compute()
172 shared_ptr<RotFile> CASSecond::apply_denom(shared_ptr<const RotFile> grad, shared_ptr<const RotFile… in apply_denom()
173 shared_ptr<RotFile> out = grad->copy(); in apply_denom()
182 auto sigma = make_shared<RotFile>(nclosed_, nact_, nvirt_); in compute_gradient()
215 auto denom = make_shared<RotFile>(nclosed_, nact_, nvirt_); in compute_denom()
312 shared_ptr<RotFile> CASSecond::compute_hess_trial(shared_ptr<const RotFile> trot, shared_ptr<const … in compute_hess_trial()
[all …]
H A Drotfile.h135 using RotFile = RotationMatrix<double>; variable
/dports/graphics/devil/devil-1.7.8/src-IL/src/
H A Dil_rot.c33 ILHANDLE RotFile; in ilLoadRot() local
36 RotFile = iopenr(FileName); in ilLoadRot()
37 if (RotFile == NULL) { in ilLoadRot()
42 bRot = ilLoadRotF(RotFile); in ilLoadRot()
43 icloser(RotFile); in ilLoadRot()
/dports/science/sparta/sparta-20Oct2021/src/
H A Dparticle.h45 struct RotFile { // extra rotation info read from rotfile struct
195 RotFile *filerot; // list of species rotation info read from file
H A Dparticle.cpp865 filerot = (RotFile *) in add_species()
866 memory->smalloc(nfile*sizeof(RotFile),"particle:filerot"); in add_species()
868 MPI_Bcast(filerot,nfile*sizeof(RotFile),MPI_BYTE,0,world); in add_species()
1193 filerot = (RotFile *) in read_rotation_file()
1194 memory->srealloc(filerot,maxfile*sizeof(RotFile), in read_rotation_file()
1196 memset(&filerot[nfile],0,(maxfile-nfile)*sizeof(RotFile)); in read_rotation_file()
1200 RotFile *rsp = &filerot[nfile]; in read_rotation_file()