source: ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/hsoshftmpl.h@ 0035ea

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 0035ea 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: 2.8 KB
RevLine 
[0b990d]1
2class LocalHSOSContribution {
3 private:
4 double * const gmat;
5 double * const gmato;
6 double * const pmat;
7 double * const pmato;
8
9 public:
10 LocalHSOSContribution(double *g, double *p, double *go, double *po) :
11 gmat(g), gmato(go), pmat(p), pmato(po) {}
12 ~LocalHSOSContribution() {}
13
14 void set_bound(double,double) {};
15
16 inline void cont1(int ij, int kl, double val) {
17 gmat[ij] += val*pmat[kl];
18 gmat[kl] += val*pmat[ij];
19 }
20
21 inline void cont2(int ij, int kl, double val) {
22 val *= 0.25;
23 gmat[ij] -= val*pmat[kl];
24 gmat[kl] -= val*pmat[ij];
25
26 gmato[ij] += val*pmato[kl];
27 gmato[kl] += val*pmato[ij];
28 }
29
30 inline void cont3(int ij, int kl, double val) {
31 val *= 0.5;
32 gmat[ij] -= val*pmat[kl];
33 gmat[kl] -= val*pmat[ij];
34
35 gmato[ij] += val*pmato[kl];
36 gmato[kl] += val*pmato[ij];
37 }
38
39 inline void cont4(int ij, int kl, double val) {
40 gmat[ij] += 0.75*val*pmat[kl];
41 gmat[kl] += 0.75*val*pmat[ij];
42
43 gmato[ij] += 0.25*val*pmato[kl];
44 gmato[kl] += 0.25*val*pmato[ij];
45 }
46
47 inline void cont5(int ij, int kl, double val) {
48 val *= 0.5;
49 gmat[ij] += val*pmat[kl];
50 gmat[kl] += val*pmat[ij];
51
52 gmato[ij] += val*pmato[kl];
53 gmato[kl] += val*pmato[ij];
54 }
55};
56
57class LocalHSOSEnergyContribution {
58 private:
59 double * const pmat;
60 double * const pmato;
61
62 public:
63 double ec;
64 double ex;
65
66 void set_bound(double,double) {};
67
68 LocalHSOSEnergyContribution(double *p, double *po) : pmat(p), pmato(po) {
69 ec=ex=0;
70 }
71
72 ~LocalHSOSEnergyContribution() {}
73
74 inline void cont1(int ij, int kl, double val) {
75 ec += val*pmat[ij]*pmat[kl];
76 }
77
78 inline void cont2(int ij, int kl, double val) {
79 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
80 }
81
82 inline void cont3(int ij, int kl, double val) {
83 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
84 }
85
86 inline void cont4(int ij, int kl, double val) {
87 ec += val*pmat[ij]*pmat[kl];
88 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
89 }
90
91 inline void cont5(int ij, int kl, double val) {
92 ec += val*pmat[ij]*pmat[kl];
93 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]);
94 }
95};
96class LocalHSOSGradContribution {
97 private:
98 double * const pmat;
99 double * const pmato;
100
101 public:
102 LocalHSOSGradContribution(double *p, double *po) : pmat(p), pmato(po) {}
103 ~LocalHSOSGradContribution() {}
104
105 inline double cont1(int ij, int kl) {
106 return pmat[ij]*pmat[kl] +
107 0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl]) +
108 0.25*pmato[ij]*pmato[kl];
109 }
110
111 inline double cont2(int ij, int kl) {
112 return pmat[ij]*pmat[kl] +
113 0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl] + pmato[ij]*pmato[kl]);
114 }
115};
Note: See TracBrowser for help on using the repository browser.