Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Rev | Line | |
|---|
| [0b990d] | 1 | #ifdef __GNUG__
|
|---|
| 2 | #pragma interface
|
|---|
| 3 | #endif
|
|---|
| 4 |
|
|---|
| 5 | #ifndef _ccaiter_h
|
|---|
| 6 | #define _ccaiter_h
|
|---|
| 7 |
|
|---|
| 8 | #include <chemistry/qc/basis/cartiter.h>
|
|---|
| 9 |
|
|---|
| 10 | namespace MPQC {
|
|---|
| 11 |
|
|---|
| 12 | class CartesianIterCCA : public sc::CartesianIter {
|
|---|
| 13 | int *avec, *bvec, *cvec;
|
|---|
| 14 | public:
|
|---|
| 15 | CartesianIterCCA(int l) : CartesianIter(l) {}
|
|---|
| 16 | void start() {
|
|---|
| 17 | bfn_=b_=c_=0;
|
|---|
| 18 | a_=l_;
|
|---|
| 19 | }
|
|---|
| 20 | void next() {
|
|---|
| 21 | if (c_ < l_ - a_) {
|
|---|
| 22 | b_--;
|
|---|
| 23 | c_++;
|
|---|
| 24 | }
|
|---|
| 25 | else {
|
|---|
| 26 | a_--;
|
|---|
| 27 | c_ = 0;
|
|---|
| 28 | b_ = l_ - a_;
|
|---|
| 29 | }
|
|---|
| 30 | bfn_++;
|
|---|
| 31 | }
|
|---|
| 32 | operator int() {
|
|---|
| 33 | return (a_ >= 0);
|
|---|
| 34 | }
|
|---|
| 35 | };
|
|---|
| 36 |
|
|---|
| 37 | }
|
|---|
| 38 |
|
|---|
| 39 | #endif
|
|---|
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