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Searched refs:ndone_iter (Results 1 – 8 of 8) sorted by relevance

/dports/science/madness/madness-ebb3fd7/src/madness/tensor/
H A Dfred.cc80 long ndone_iter=0; // No. of rotations done this iteration in main() local
132 ++ndone_iter; in main()
137 print(ndone_iter); in main()
138 ndone += ndone_iter; in main()
139 if (ndone_iter == 0 && tol==thresh) { in main()
/dports/science/madness/madness-ebb3fd7/src/apps/polar/
H A Ddistpm.cc151 AtomicInt ndone_iter; member in SystolicPMOrbitalLocalize
191 ndone_iter++; in localize_PM_ij()
243 ndone_iter = 0; in start_iteration_hook()
250 int ndone = ndone_iter; in end_iteration_hook()
252 ndone_iter = ndone; in end_iteration_hook()
259 return (ndone_iter == 0 && tol == thresh); in converged()
H A Dmoldft.cc1271 long& ndone_iter, double& maxtheta, in localize_PM_ij()
1311 ++ndone_iter; in localize_PM_ij()
1361 long ndone_iter = 0; in localize_PM_task_kernel() local
1371 ndone_iter, maxtheta, in localize_PM_task_kernel()
1379 ndone += ndone_iter; in localize_PM_task_kernel()
1380 if(ndone_iter == 0 && tol == thresh){ in localize_PM_task_kernel()
1523 long ndone_iter = 0; in localize_boys() local
1565 ++ndone_iter; in localize_boys()
1579 ndone += ndone_iter; in localize_boys()
1580 if(ndone_iter == 0 && tol == thresh){ in localize_boys()
H A Ddesktop1202 long& ndone_iter, double& maxtheta,
1242 ++ndone_iter;
1292 long ndone_iter = 0;
1302 ndone_iter, maxtheta,
1310 ndone += ndone_iter;
1311 if(ndone_iter == 0 && tol == thresh){
1454 long ndone_iter = 0;
1496 ++ndone_iter;
1510 ndone += ndone_iter;
1511 if(ndone_iter == 0 && tol == thresh){
/dports/science/madness/madness-ebb3fd7/src/apps/chem/
H A Ddistpm.cc151 AtomicInt ndone_iter; member in madness::SystolicPMOrbitalLocalize
210 ndone_iter++; in localize_PM_ij()
262 ndone_iter = 0; in start_iteration_hook()
269 int ndone = ndone_iter; in end_iteration_hook()
271 ndone_iter = ndone; in end_iteration_hook()
278 return (ndone_iter == 0 && tol == thresh); in converged()
H A DSCF.cc570 long ndone_iter = 0; in localize_boys() local
617 ++ndone_iter; in localize_boys()
631 ndone += ndone_iter; in localize_boys()
632 if (ndone_iter == 0 && tol == thresh) { in localize_boys()
/dports/science/madness/madness-ebb3fd7/src/apps/ii/
H A Dsystolic.h671 …long nmo, niter, ndone, ndone_iter; // number of molecule, number of iteration, number of rotation… variable
766 this->ndone_iter = nrot; in end_iteration_hook()
769 world.gop.sum(ndone_iter); // get total number of rotation whole processes in end_iteration_hook()
770 this->ndone += ndone_iter; in end_iteration_hook()
777 if( ndone_iter == 0 && tol <= thresh){ in converged()
/dports/science/madness/madness-ebb3fd7/src/apps/moldft/
H A Dpreal.cc195 long ndone_iter = 0; in operator ()() local
237 ++ndone_iter; in operator ()()
251 ndone += ndone_iter; in operator ()()
252 if(ndone_iter == 0 && tol == thresh){ in operator ()()