| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/ |
| H A D | ltbgrad.h | 196 tbint[ixyz+ix*3] = tx; in run()
209 double tbx = tbint[alpha*3+0]; in run()
210 double tby = tbint[alpha*3+1]; in run()
211 double tbz = tbint[alpha*3+2]; in run()
217 tbx += tbint[ap*3+0]*so(0,0) + tbint[ap*3+1]*so(1,0) + in run()
218 tbint[ap*3+2]*so(2,0); in run()
219 tby += tbint[ap*3+0]*so(0,1) + tbint[ap*3+1]*so(1,1) + in run()
220 tbint[ap*3+2]*so(2,1); in run()
221 tbz += tbint[ap*3+0]*so(0,2) + tbint[ap*3+1]*so(1,2) + in run()
222 tbint[ap*3+2]*so(2,2); in run()
[all …]
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/ |
| H A D | hsosv1e1.cc | 57 tbint = tbint_a; in HSOSV1Erep1Qtr()
112 const double *intbuf = tbint->buffer(); in run()
125 if (tbint->log2_shell_bound(P,Q,R,S) < tol) { in run()
134 tbint->compute_shell(P,Q,R,S); in run()
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| H A D | csgrad34qb.cc | 65 tbint = tbint_a; in CSGrad34Qbtr()
136 const double *intbuf = tbint->buffer(); in run()
174 if (tbint->log2_shell_bound(R,S) < tol in run()
246 if (tbint->log2_shell_bound(R,S) >= tol) { in run()
262 if (tbint->log2_shell_bound(P,Q,R,S) < tol) { in run()
266 tbint->compute_shell(P,Q,R,S); in run()
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| H A D | csgrade12.cc | 70 tbint = tbint_a; in CSGradErep12Qtr()
111 const double *intbuf = tbint->buffer(); in run()
136 Ref<PetiteList> p4list = tbint->integral()->petite_list(); in run()
183 if (tbint->log2_shell_bound(P,Q,R,S) < tol) { in run()
190 tbint->compute_shell(P,Q,R,S); in run()
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| H A D | hsosv1e1.h | 52 Ref<TwoBodyInt> tbint; variable
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| H A D | csgrade12.h | 50 Ref<TwoBodyInt> tbint; variable
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| H A D | csgrad34qb.h | 48 Ref<TwoBodyInt> tbint; variable
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| H A D | hsosv1.cc | 397 Ref<TwoBodyInt> *tbint = new Ref<TwoBodyInt>[thr_->nthread()]; in compute_hsos_v1() local
399 tbint[ithread] = integral()->electron_repulsion(); in compute_hsos_v1()
407 lock, basis(), tbint[ithread], ni, in compute_hsos_v1()
741 tbint[i] = 0; in compute_hsos_v1()
746 delete[] tbint; in compute_hsos_v1()
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
| H A D | wfn.cc | 70 ChargeDistInt(const Ref<TwoBodyThreeCenterInt>& tbint,
78 ChargeDistInt::ChargeDistInt(const Ref<TwoBodyThreeCenterInt>& tbint, in ChargeDistInt() argument
80 OneBodyInt(tbint->integral(),tbint->basis1(),tbint->basis2()), in ChargeDistInt()
81 tbint_(tbint), in ChargeDistInt()
84 ebasis0_ = tbint->basis1(); in ChargeDistInt()
85 ebasis1_ = tbint->basis2(); in ChargeDistInt()
86 atom_basis_ = tbint->basis3(); in ChargeDistInt()
88 buffer_ = new double[tbint->basis1()->max_nfunction_in_shell() in ChargeDistInt()
89 *tbint->basis2()->max_nfunction_in_shell()]; in ChargeDistInt()
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/ |
| H A D | transform_123inds.h | 64 int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
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| H A D | transform_12inds.h | 64 int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
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| H A D | transform_13inds.h | 64 int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
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| H A D | transform_12inds.cc | 58 const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint, double tol, int debug) : in TwoBodyMOIntsTransform_12Inds() argument
59 tform_(tform), mythread_(mythread), nthread_(nthread), lock_(lock), tbint_(tbint), in TwoBodyMOIntsTransform_12Inds()
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| H A D | transform_13inds.cc | 59 const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint, double tol, int debug) : in TwoBodyMOIntsTransform_13Inds() argument
60 tform_(tform), mythread_(mythread), nthread_(nthread), lock_(lock), tbint_(tbint), in TwoBodyMOIntsTransform_13Inds()
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| H A D | transform_123inds.cc | 61 const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint, double tol, int debug) : in TwoBodyMOIntsTransform_123Inds() argument
62 tform_(tform), mythread_(mythread), nthread_(nthread), lock_(lock), tbint_(tbint), in TwoBodyMOIntsTransform_123Inds()
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| /dports/editors/neovim/neovim-0.6.1/runtime/syntax/ |
| H A D | sicad.vim | 334 syn keyword sicadStatement tbd tbext tbget tbint tbout
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| /dports/editors/vim/vim-8.2.3745/runtime/syntax/ |
| H A D | sicad.vim | 334 syn keyword sicadStatement tbd tbext tbget tbint tbout
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