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/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dekt.F106 CALL WRTMAT(A,NDIM,NDIM,NDIM,NDIM)
182 DIMENSION ASQRT(NDIM,NDIM),AMSQRT(NDIM,NDIM)
236 CALL WRTMAT(A,NDIM,NDIM,NDIM,NDIM)
238 CALL WRTMAT(ASQRT,NDIM,NDIM,NDIM,NDIM)
241 CALL WRTMAT(AMSQRT,NDIM,NDIM,NDIM,NDIM)
255 DIMENSION X(NDIM,NDIM),DIA(NDIM)
264 CALL MATML4(XDX,X,SCR,NDIM,NDIM,NDIM,NDIM,NDIM,NDIM,2)
573 DIMENSION VEC1(NDIM),VEC2(NDIM),VEC3(NDIM)
574 DIMENSION AMAT1(NDIM,NDIM),AMAT2(NDIM,NDIM)
637 CALL WRTMAT(AMAT1,NDIM,NDIM,NDIM,NDIM)
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H A Dcrop_simple.F1 SUBROUTINE CROP(NVEC,NVECP,MXNVEC,NDIM,LUE,LUP,A, argument
21 DIMENSION EOUT(NDIM),POUT(NDIM)
29 NDIM_E = MAX(NDIM,MXNVEC)
92 DIMENSION EOUT(NDIM),POUT(NDIM)
110 CALL WRTMAT(VEC1,1,NDIM,1,NDIM)
198 CALL WRTMAT(VEC1,1,NDIM,1,NDIM)
209 CALL WRTMAT(VEC2,1,NDIM,1,NDIM)
218 CALL WRTMAT(VEC2,1,NDIM,1,NDIM)
222 A(JJ) = INPROD(VEC2,VEC2,NDIM)
233 CALL WRTMAT(VEC3,1,NDIM,1,NDIM)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dekt.F106 CALL WRTMAT(A,NDIM,NDIM,NDIM,NDIM)
182 DIMENSION ASQRT(NDIM,NDIM),AMSQRT(NDIM,NDIM)
236 CALL WRTMAT(A,NDIM,NDIM,NDIM,NDIM)
238 CALL WRTMAT(ASQRT,NDIM,NDIM,NDIM,NDIM)
241 CALL WRTMAT(AMSQRT,NDIM,NDIM,NDIM,NDIM)
255 DIMENSION X(NDIM,NDIM),DIA(NDIM)
264 CALL MATML4(XDX,X,SCR,NDIM,NDIM,NDIM,NDIM,NDIM,NDIM,2)
573 DIMENSION VEC1(NDIM),VEC2(NDIM),VEC3(NDIM)
574 DIMENSION AMAT1(NDIM,NDIM),AMAT2(NDIM,NDIM)
637 CALL WRTMAT(AMAT1,NDIM,NDIM,NDIM,NDIM)
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H A Dcrop_simple.F1 SUBROUTINE CROP(NVEC,NVECP,MXNVEC,NDIM,LUE,LUP,A, argument
21 DIMENSION EOUT(NDIM),POUT(NDIM)
29 NDIM_E = MAX(NDIM,MXNVEC)
92 DIMENSION EOUT(NDIM),POUT(NDIM)
110 CALL WRTMAT(VEC1,1,NDIM,1,NDIM)
198 CALL WRTMAT(VEC1,1,NDIM,1,NDIM)
209 CALL WRTMAT(VEC2,1,NDIM,1,NDIM)
218 CALL WRTMAT(VEC2,1,NDIM,1,NDIM)
222 A(JJ) = INPROD(VEC2,VEC2,NDIM)
233 CALL WRTMAT(VEC3,1,NDIM,1,NDIM)
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/dports/science/madness/madness-ebb3fd7/src/apps/hf/
H A Ddft.cc57 cop = PeriodicCoulombOpPtr<T,NDIM>(world, FunctionDefaults<NDIM>::get_k(), in DFTNuclearChargeDensityOp()
93 _cop = CoulombOperatorPtr<T,NDIM>(world, FunctionDefaults<NDIM>::get_k(), in DFTCoulombOp()
113 _cop = PeriodicCoulombOpPtr<T,NDIM>(world, FunctionDefaults<NDIM>::get_k(), in DFTCoulombPeriodicOp()
120 void DFTCoulombOp<T,NDIM>::prepare_op(Function<double,NDIM> rho) in prepare_op()
128 void DFTCoulombPeriodicOp<T,NDIM>::prepare_op(Function<double,NDIM> rho) in prepare_op()
145 Function<T,NDIM> DFTNuclearPotentialOp<T,NDIM>::op_r(const funcT& rho, const funcT& psi) in op_r()
154 Function<T,NDIM> DFTCoulombOp<T,NDIM>::op_r(const funcT& rho, const funcT& psi) in op_r()
163 Function<T,NDIM> DFTCoulombPeriodicOp<T,NDIM>::op_r(const funcT& rho, const funcT& psi) in op_r()
182 Function<T,NDIM> XCFunctionalLDA<T,NDIM>::op_r(const funcT& rho, const funcT& psi) in op_r()
246 DFT<T,NDIM>::~DFT() in ~DFT()
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H A Dhartreefock.cc40 template <typename T, int NDIM>
52 template <typename T, int NDIM>
62 template <typename T, int NDIM>
72 template <typename T, int NDIM>
81 template <typename T, int NDIM>
95 template <typename T, int NDIM>
101 SeparatedConvolution<T,NDIM> cop = CoulombOperator<T,NDIM>(this->world(), in op_o()
123 template <typename T, int NDIM>
221 template <typename T, int NDIM>
230 SeparatedConvolution<T,NDIM> op = CoulombOperator<T,NDIM>(world(), in calculate_exchange_energy()
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H A Ddft.h55 template <typename T, int NDIM>
59 typedef Function<T,NDIM> funcT;
87 template <typename T, int NDIM>
91 typedef Function<T,NDIM> funcT;
133 template <typename T, int NDIM>
137 typedef Function<T,NDIM> funcT;
184 template <typename T, int NDIM>
212 template <typename T, int NDIM>
259 template <typename T, int NDIM>
295 const Function<double,NDIM>& rho, const Function<double,NDIM>& vnucrhon,
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/dports/science/madness/madness-ebb3fd7/src/madness/mra/
H A Dvmra.h183 Key<NDIM> key0(0, Vector<Translation, NDIM> (0));
252 std::vector< Function<T,NDIM> > truncate(std::vector< Function<T,NDIM> > v,
283 r[i] = Function<T,NDIM>(FunctionFactory<T,NDIM>(world).fence(false));
842 Function<T, NDIM> sum(World& world, const std::vector<Function<T,NDIM> >& f,
1055 std::vector<Function<T,NDIM> > operator*(const Function<T,NDIM>& a,
1070 std::vector<Function<T,NDIM> > operator+=(std::vector<Function<T,NDIM> >& rhs,
1077 std::vector<Function<T,NDIM> > operator-=(std::vector<Function<T,NDIM> >& rhs,
1091 std::vector<Function<T,NDIM> > grad(const Function<T,NDIM>& f,
1101 std::vector<Function<T,NDIM> > result(NDIM);
1116 Function<T,NDIM> div(const std::vector<Function<T,NDIM> >& v,
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H A Dmra.h169 Function<T,NDIM>& operator=(const Function<T,NDIM>& f) {
950 Function<T,NDIM>& operator+=(const Function<Q,NDIM>& other) {
970 Function<T,NDIM>& operator-=(const Function<Q,NDIM>& other) {
1100 …Leaf_op<T,NDIM,SeparatedConvolution<double,NDIM>,Specialbox_op<T,NDIM> > leaf_op(this->get_impl().…
1873 Function<T,NDIM> abs(const Function<T,NDIM>& f, bool fence=true) {
1894 Function<T,NDIM> copy(const Function<T,NDIM>& f,
2049 Function<R,NDIM>& ff = const_cast< Function<R,NDIM>& >(f);
2106 Function<R,NDIM>& ff = const_cast< Function<R,NDIM>& >(f);
2130 Function<T,NDIM>
2162 Function<T,NDIM>
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H A Dkey.h57 template<std::size_t NDIM>
65 template<std::size_t NDIM>
246 MADNESS_ASSERT(dim0<NDIM and dim1<NDIM); in thisKeyContains()
267 MADNESS_ASSERT((LDIM+KDIM==NDIM) or (LDIM==NDIM)); in break_apart()
315 template<std::size_t NDIM>
327 template<size_t NDIM>
328 Key<NDIM> displacement(const Key<NDIM>& source, const Key<NDIM>& target) { in displacement()
342 template<std::size_t NDIM>
344 Key<NDIM> parent;
345 Key<NDIM> child;
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H A Dtestsuite.cc132 Gaussian<T,NDIM>*
214 Function<T,NDIM> f = FunctionFactory<T,NDIM>(world).functor(functor); in test_basic()
356 Function<T,NDIM> f = FunctionFactory<T,NDIM>(world).functor(functor); in test_math()
483 Function<T,NDIM> a = FunctionFactory<T,NDIM>(world).functor(f1); in test_math()
485 Function<T,NDIM> b = FunctionFactory<T,NDIM>(world).functor(f2); in test_math()
534 … Function<T,NDIM> mop = multiop_values<T,test_multiop<T,NDIM>,NDIM> (test_multiop<T,NDIM>(), vin); in test_math()
548 Function<T,NDIM> a = FunctionFactory<T,NDIM>(world).functor(f1); in test_math()
549 Function<T,NDIM> b = FunctionFactory<T,NDIM>(world).functor(f2); in test_math()
569 Function<T,NDIM> a = FunctionFactory<T,NDIM>(world).functor(f1); in test_math()
570 Function<T,NDIM> b = FunctionFactory<T,NDIM>(world).functor(f2); in test_math()
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H A Dmraimpl.h1049 std::pair<Key<NDIM>,ShallowNode<T,NDIM> > FunctionImpl<T,NDIM>::find_datum(keyT key) const { in find_datum()
1052 return std::pair<Key<NDIM>,ShallowNode<T,NDIM> >(key,snode); in find_datum()
2715 void FunctionImpl<T,NDIM>::eval(const Vector<double,NDIM>& xin, in eval()
2830 void FunctionImpl<T,NDIM>::evalR(const Vector<double,NDIM>& xin, in evalR()
3047 FunctionImpl<T,NDIM>::find_me(const Key<NDIM>& key) const { in find_me()
3342 template <std::size_t NDIM> int FunctionDefaults<NDIM>::k;
3350 template <std::size_t NDIM> bool FunctionDefaults<NDIM>::debug;
3354 template <std::size_t NDIM> BoundaryConditions<NDIM> FunctionDefaults<NDIM>::bc;
3361 …template <std::size_t NDIM> std::shared_ptr< WorldDCPmapInterface< Key<NDIM> > > FunctionDefaults<…
3363 template <std::size_t NDIM> std::vector< Key<NDIM> > Displacements<NDIM>::disp;
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H A Dleafop.h49 template<std::size_t NDIM>
81 BoundaryConditions<NDIM> bc=FunctionDefaults<NDIM>::get_bc(); in check_special_points()
158 BoundaryConditions<NDIM> bc=FunctionDefaults<NDIM>::get_bc(); in operator()
160 Key<NDIM / 2> key1; in operator()
161 Key<NDIM / 2> key2; in operator()
231 BoundaryConditions<NDIM/2> bc=FunctionDefaults<NDIM/2>::get_bc(); in operator()
233 Key<NDIM / 2> key1; in operator()
234 Key<NDIM / 2> key2; in operator()
332 BoundaryConditions<NDIM> bc=FunctionDefaults<NDIM>::get_bc(); in post_screening()
390 …class Leaf_op_other : public Leaf_op<T, NDIM, SeparatedConvolution<double,NDIM> ,Specialbox_op<T,N…
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H A Dtestvmra.cc28 template<std::size_t NDIM>
46 template <typename T, std::size_t NDIM>
69 Gaussian<T,NDIM>*
91 Tensor<double> cell(NDIM,2); in test_inner()
97 FunctionDefaults<NDIM>::set_k(8); in test_inner()
111 ffunctorT f(RandomGaussian<T,NDIM>(FunctionDefaults<NDIM>::get_cell(),0.5)); in test_inner()
121 gfunctorT f(RandomGaussian<R,NDIM>(FunctionDefaults<NDIM>::get_cell(),0.5)); in test_inner()
143 template <std::size_t NDIM>
151 Tensor<double> cell(NDIM,2); in test_multi_to_multi_op()
164 many_to_many_op<NDIM> op; in test_multi_to_multi_op()
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H A Dfuncplot.h97 const Vector<double, NDIM> &plotlo, const Vector<double, NDIM> &plothi,
101 MADNESS_ASSERT(NDIM>=1 && NDIM<=3); // how do we plot data in more than 3-D?
177 const Vector<double, NDIM> &plothi, const Vector<long, NDIM> &npt,
190 const Vector<double, NDIM> &plothi, const Vector<long, NDIM> &npt,
243 const Vector<double, NDIM> &plotlo, const Vector<double, NDIM> &plothi,
301 MADNESS_ASSERT(NDIM>=1 && NDIM<=3);
448 const Function<T,NDIM>& f, const Function<U,NDIM>& g) { in plot_line()
481 … const Function<T,NDIM>& f, const Function<U,NDIM>& g, const Function<V,NDIM>& a) { in plot_line()
515 …const Function<T,NDIM>& f, const Function<U,NDIM>& g, const Function<V,NDIM>& a, const Function<W,… in plot_line()
544 template<size_t NDIM>
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H A Ddisplacements.h38 template <std::size_t NDIM>
47 if (NDIM == 1) bmax = 7; in bmax_default()
58 static bool cmp_keys(const Key<NDIM>& a, const Key<NDIM>& b) { in cmp_keys()
62 static bool cmp_keys_periodicsum(const Key<NDIM>& a, const Key<NDIM>& b) { in cmp_keys_periodicsum()
89 if (NDIM == 1) { in make_disp()
93 else if (NDIM == 2) { in make_disp()
98 else if (NDIM == 3) { in make_disp()
104 else if (NDIM == 4) { in make_disp()
111 else if (NDIM == 5) { in make_disp()
120 else if (NDIM == 6) { in make_disp()
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H A Dfuncdefaults.h70 template<std::size_t NDIM>
75 BCType bc[NDIM*2];
91 BoundaryConditions<NDIM>&
146 template <std::size_t NDIM>
153 if (d == NDIM-1)
173 template <std::size_t NDIM>
462 template <std::size_t NDIM>
472 static inline Key<NDIM> simpt2key(const Vector<T,NDIM>& pt, Level n){ in simpt2key()
478 return Key<NDIM>(n,l); in simpt2key()
482 template <std::size_t NDIM>
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H A Dfunction_factory.h58 template<typename T, std::size_t NDIM>
61 template<typename T, std::size_t NDIM>
64 template<typename T, std::size_t NDIM>
65 Tensor<T> fcube(const Key<NDIM>&, T (*f)(const Vector<double,NDIM>&), const Tensor<double>&);
68 …Tensor<T> fcube(const Key<NDIM>& key, const FunctionFunctorInterface<T,NDIM>& f, const Tensor<doub…
320 : FunctionFactory<T,NDIM>(world) in CompositeFactory()
336 ket(const Function<T, NDIM>& f) { in ket()
343 g12(const Function<T, NDIM>& f) { in g12()
589 BoundaryConditions<NDIM> _bc;
593 : FunctionFactory<T,NDIM>(world)
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H A Dvmra1.h239 const Derivative<T,NDIM>& D,
268 r[i] = Function<T,NDIM>(FunctionFactory<T,NDIM>(world)); in zero_functions()
297 std::vector< Function<resultT,NDIM> > vc = zero_functions_compressed<resultT,NDIM>(world, m);
465 const Function<T,NDIM>& f;
591 const Function<T,NDIM>& a,
607 const Function<T,NDIM>& a,
739 const Function<T,NDIM>& v,
783 const Function<T,NDIM> & a,
809 const Function<T,NDIM> & a,
885 std::vector< Function<R,NDIM> >& ncf = *const_cast< std::vector< Function<R,NDIM> >* >(&f);
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/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/FSUDace/
H A Dfsu_cvt_problems.C105 # define NDIM 2 in cvt_test01() macro
154 # undef NDIM in cvt_test01()
227 # undef NDIM in cvt_test02()
300 # undef NDIM in cvt_test03()
373 # undef NDIM in cvt_test04()
446 # undef NDIM in cvt_test05()
519 # undef NDIM in cvt_test06()
592 # undef NDIM in cvt_test07()
665 # undef NDIM in cvt_test08()
739 # undef NDIM in cvt_test09()
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/dports/science/madness/madness-ebb3fd7/src/apps/chem/
H A DAC.h24 template<unsigned long int NDIM>
28 Vector<double,NDIM> coord;
41 double get_distance(Vector<double,NDIM> elec, Vector<double,NDIM> nuc) const{ in get_distance()
77 template<unsigned long int NDIM>
253 double get_distance(Vector<double,NDIM> elec, Vector<double,NDIM> nuc) const{ in get_distance()
320 double get_distance(Vector<double,NDIM> elec, Vector<double,NDIM> nuc) const{ in get_distance()
362 cdata(FunctionCommonData<double,NDIM>::get(FunctionDefaults<NDIM>::get_k())){}; in UnaryOpStructure()
396 cdata(FunctionCommonData<double,NDIM>::get(FunctionDefaults<NDIM>::get_k())){}; in BinaryOpStructure()
438 ACParameters<NDIM> ac_param_;
468 Function<double,NDIM> apply(Function<double,NDIM> xc_functional)const{ in apply()
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/dports/science/madness/madness-ebb3fd7/src/examples/
H A Dsmooth.h353 Function<T,NDIM> smooth_sigma(const Function<T,NDIM> &density){ in smooth_sigma()
378 Function<T,NDIM> density = FunctionFactory<T,NDIM>(world); in smooth_density_from_orbitals()
408 Function<T,NDIM> make_sigma(const Function<T,NDIM> &density)const{ in make_sigma()
439 Function<T,NDIM> linearize(const Function<T,NDIM> &ln_rho)const{ in linearize()
447 Function<T,NDIM> munge_density(const Function<T,NDIM> &density)const{ in munge_density()
453 Function<T,NDIM> make_density_mask(const Function<T,NDIM> &density)const{ in make_density_mask()
487 Function<T,NDIM> make_inv_mask(const Function<T,NDIM> &mask)const{ in make_inv_mask()
488 Function<T,NDIM> unit = FunctionFactory<T,NDIM>(world).f(unitfunctor); in make_inv_mask()
531 …Function<T,NDIM> merge_functions(const Function<T,NDIM> &f, const Function<T,NDIM> &sf,const Funct…
543 …Function<T,NDIM> merge_functions(const Function<T,NDIM>&f, const Function<T,NDIM>&sf, const double… in merge_functions()
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/dports/devel/ga/ga-5.8/global/testing/
H A Dmatrixc.c31 double a[NDIM*NDIM]; in do_work()
32 double b[NDIM*NDIM]; in do_work()
41 dims[0] = NDIM; in do_work()
42 dims[1] = NDIM; in do_work()
45 hi[0] = NDIM-1; in do_work()
47 ld = NDIM; in do_work()
70 a[j + i*NDIM] = (double)(j+i*NDIM); in do_work()
249 if (b[i*NDIM+j] != a[i*NDIM+j]*va[i]) { in do_work()
251 i,j,a[i*NDIM+j]*va[i],b[i*NDIM+j]); in do_work()
284 if (b[i*NDIM+j] != a[i*NDIM+j]*va[j]) { in do_work()
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/gp/
H A Dgpjeppe.F24 DIMENSION IVEC(NDIM)
26 DO 100 I = 1,NDIM
156 DIMENSION IFROM(NDIM),ITO(NDIM)
196 DIMENSION VECIN(NDIM), VECOUT(NDIM)
232 DIMENSION C(NDIM),A(NDIM),B(NDIM)
249 DO 10 I=1,NDIM
301 DIMENSION AX(NDIM), X(NDIM,NVEC)
327 DIMENSION AX(NDIM), X(NDIM,NVEC)
393 DO 100 I=1,NDIM
440 DO 100 I=1,NDIM
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/
H A Dutils.F466 DIMENSION A(NDIM,NDIM)
467 DIMENSION ASQRT(NDIM,NDIM),AMSQRT(NDIM,NDIM)
474 KLFREE = KLASYM + NDIM*(NDIM+1)/2
488 CALL WRTMT_LU(SCR(KLAVAL),NDIM,1,NDIM,1)
520 CALL WRTMT_LU(A,NDIM,NDIM,NDIM,NDIM)
522 CALL WRTMT_LU(ASQRT,NDIM,NDIM,NDIM,NDIM)
525 CALL WRTMT_LU(AMSQRT,NDIM,NDIM,NDIM,NDIM)
603 CALL WRTMT_LU(A,NDIM,NDIM,MATDIM,MATDIM)
604 CALL WRTMT_LU(X,NDIM,NDIM,MATDIM,MATDIM)
621 CALL WRTMT_LU(SCRA,NDIM,NDIM,MATDIM,MATDIM)
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