source: ThirdParty/mpqc_open/src/lib/chemistry/qc/oint3/build.h@ bbc982

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests 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
Last change on this file since bbc982 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 2.7 KB
Line 
1#ifdef __GNUG__
2#pragma interface
3#endif
4
5#ifndef _chemistry_qc_oint3_build_h
6#define _chemistry_qc_oint3_build_h
7
8#include <scconfig.h>
9#include <chemistry/qc/intv3/array.h>
10
11namespace sc {
12
13#define MG 3
14
15#define DECLARE_BUILD(ii,j,k,l) \
16 int i ## ii ## j ## k ## l ();\
17 int i ## ii ## j ## k ## l ## eAB ()
18
19class BuildIntV3 {
20 public:
21 double int_v_ooze;
22 double int_v_zeta12;
23 double int_v_zeta34;
24 double int_v_oo2zeta12;
25 double int_v_oo2zeta34;
26 double int_v_W0;
27 double int_v_W1;
28 double int_v_W2;
29 double int_v_p120;
30 double int_v_p121;
31 double int_v_p122;
32 double int_v_p340;
33 double int_v_p341;
34 double int_v_p342;
35 double int_v_r10;
36 double int_v_r11;
37 double int_v_r12;
38 double int_v_r20;
39 double int_v_r21;
40 double int_v_r22;
41 double int_v_r30;
42 double int_v_r31;
43 double int_v_r32;
44 double int_v_r40;
45 double int_v_r41;
46 double int_v_r42;
47 double int_v_k12;
48 double int_v_k34;
49 IntV3Arraydoublep3 int_v_list;
50 public:
51 BuildIntV3();
52 ~BuildIntV3();
53
54 int impossible_integral();
55
56#if (MG == 1) || (MG == 2) || (MG == 3) || (MG == 4)
57 DECLARE_BUILD(0,1,0,0);
58 DECLARE_BUILD(0,1,0,1);
59 DECLARE_BUILD(0,1,1,1);
60 DECLARE_BUILD(1,1,0,0);
61 DECLARE_BUILD(1,1,1,1);
62#endif
63
64#if (MG == 2) || (MG == 3) || (MG == 4)
65 DECLARE_BUILD(0,2,0,0);
66 DECLARE_BUILD(0,2,0,1);
67 DECLARE_BUILD(0,2,0,2);
68 DECLARE_BUILD(0,2,1,1);
69 DECLARE_BUILD(0,2,1,2);
70 DECLARE_BUILD(0,2,2,2);
71 DECLARE_BUILD(1,2,0,0);
72 DECLARE_BUILD(1,2,0,1);
73 DECLARE_BUILD(1,2,1,1);
74 DECLARE_BUILD(1,2,1,2);
75 DECLARE_BUILD(1,2,2,2);
76 DECLARE_BUILD(2,2,0,0);
77 DECLARE_BUILD(2,2,0,1);
78 DECLARE_BUILD(2,2,1,1);
79 DECLARE_BUILD(2,2,2,2);
80#endif
81
82#if (MG == 3) || (MG == 4)
83 DECLARE_BUILD(0,3,0,0);
84 DECLARE_BUILD(0,3,0,1);
85 DECLARE_BUILD(0,3,0,2);
86 DECLARE_BUILD(0,3,0,3);
87 DECLARE_BUILD(0,3,1,1);
88 DECLARE_BUILD(0,3,1,2);
89 DECLARE_BUILD(0,3,1,3);
90 DECLARE_BUILD(0,3,2,2);
91 DECLARE_BUILD(0,3,2,3);
92 DECLARE_BUILD(0,3,3,3);
93 DECLARE_BUILD(1,3,0,0);
94 DECLARE_BUILD(1,3,0,1);
95 DECLARE_BUILD(1,3,0,2);
96 DECLARE_BUILD(1,3,1,1);
97 DECLARE_BUILD(1,3,1,2);
98 DECLARE_BUILD(1,3,1,3);
99 DECLARE_BUILD(1,3,2,2);
100 DECLARE_BUILD(1,3,2,3);
101 DECLARE_BUILD(1,3,3,3);
102 DECLARE_BUILD(2,3,0,0);
103 DECLARE_BUILD(2,3,0,1);
104 DECLARE_BUILD(2,3,0,2);
105 DECLARE_BUILD(2,3,1,1);
106 DECLARE_BUILD(2,3,1,2);
107 DECLARE_BUILD(2,3,2,2);
108 DECLARE_BUILD(2,3,2,3);
109 DECLARE_BUILD(2,3,3,3);
110 DECLARE_BUILD(3,3,0,0);
111 DECLARE_BUILD(3,3,0,1);
112 DECLARE_BUILD(3,3,0,2);
113 DECLARE_BUILD(3,3,1,1);
114 DECLARE_BUILD(3,3,1,2);
115 DECLARE_BUILD(3,3,2,2);
116 DECLARE_BUILD(3,3,3,3);
117#endif
118};
119
120}
121
122#endif
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