1#
2h2o_lsd-ot.inp
3ch4-ot.inp
4#new input presumably numerics
5st.inp
6# after moving wfi_update in qs_scf
7h2o.inp
8h2o_lsd.inp
9st.inp
10# some spurious numerical changes
11st.inp
12# reset all Tests (new definition of interaction range)
13c2h4.inp
14ch2o.inp
15ch4.inp
16ch4-ot.inp
17ch4-restart.inp
18h2o.inp
19h2o_lsd.inp
20h2o_lsd-ot.inp
21H2O-MNDO.inp
22h2op.inp
23hcn.inp
24hf.inp
25nh4.inp
26st.inp
27# some spurious numerical changes from change in diagonaliser
28st.inp
29#
30st.inp
31#
32st.inp
33#
34st.inp
35#
36st.inp
37# numerical diifferences after reorganizing BFGS
38st.inp
39# numerical diifferences after bug fix in wfn extrapolation
40water_3.inp
41mol.inp
42ch2o.inp
43h2o_lsd.inp
44st.inp
45#
46st.inp
47#
48NO2-ROKS.inp
49#
50st.inp
51# DFTB update
52st.inp
53#
54st.inp
55#
56ch4-restart.inp
57#
58h2o.inp
59#
60h2o_lsd.inp
61#
62hf.inp
63#
64nh4.inp
65#
66st.inp
67#
68O2-ROKS.inp
69#
70h2o.inp
71#
72h2o_lsd.inp
73#
74hf.inp
75#
76nh4.inp
77#
78st.inp
79#
80O2-ROKS.inp
81# numerics after the bug fix for the distributed non-orthorombic grids
82st.inp
83# Merging behavior of all optimizer. one more step of energy evaluation after convergence.
84ch2o.inp
85h2o_lsd.inp
86h2o_lsd-ot.inp
87nh4.inp
88NO2-ROKS.inp
89O2-ROKS.inp
90st.inp
91# reset MNDO after enabling calpar
92c2h4.inp
93H2O-MNDO.inp
94hcn.inp
95nh4.inp
96O2-ROKS.inp
97st.inp
98# reset due to the use of calpar for AM1 and PM3
99ch2o.inp
100ch4.inp
101ch4-ot.inp
102ch4-restart.inp
103h2o.inp
104h2o_lsd.inp
105h2o_lsd-ot.inp
106h2op.inp
107hf.inp
108NO2-ROKS.inp
109# numerics
110h2po4.inp
111#
112st.inp
113#
114NO2-ROKS.inp
115#
116h2op_2.inp
117#
118st.inp
119#
120h2po4.inp
121#
122st.inp
123#
124h2po4.inp
125#
126hcn_pm6.inp
127b2h6_pm6.inp
128ch2o_pm6.inp
129# reset after bug on core PM6
130b2h6_pm6.inp
131# numerics
132b2h6_pm6.inp
133# numerics
134ch2o_pm6.inp
135#
136st.inp
137#
138NO2-ROKS.inp
139#
140h2op_2.inp
141#
142h2po4.inp
143#
144b2h6_pm6.inp
145#
146st.inp
147#
148h2po4.inp
149# new integral driver - numerics
150b2h6_pm6.inp
151ch2o_pm6.inp
152h2op_2.inp
153h2po4.inp
154NO2-ROKS.inp
155st.inp
156# CODATA 2006
157b2h6_pm6.inp
158c2h4.inp
159c2h4_rm1.inp
160ch2o.inp
161ch2o_pm6.inp
162ch4.inp
163ch4-ot.inp
164ch4-restart.inp
165geom.inp
166h2o.inp
167h2o_lsd.inp
168h2o_lsd-ot.inp
169H2O-MNDO.inp
170h2op_2.inp
171h2op.inp
172h2po4.inp
173hcn.inp
174hcn_pm6.inp
175hf.inp
176nh4.inp
177NO2-ROKS.inp
178O2-ROKS.inp
179st.inp
180#
181st.inp
182#
183h2po4.inp
184# new integral module
185b2h6_pm6.inp
186geom.inp
187h2op_2.inp
188h2po4.inp
189NO2-ROKS.inp
190st.inp
191#numerics
192ch2o_pm6.inp
193# split core-core: numerics
194b2h6_pm6.inp
195h2op_2.inp
196h2po4.inp
197st.inp
198ch2o_pm6.inp
199# reset: new fock1
200b2h6_pm6.inp
201h2op_2.inp
202h2po4.inp
203st.inp
204#numerics
205ch2o_pm6.inp
206# numerics after new FOCK matrix construction
207b2h6_pm6.inp
208geom.inp
209h2op_2.inp
210h2po4.inp
211st.inp
212ch2o_pm6.inp
213# numerics
214b2h6_pm6.inp
215h2op_2.inp
216h2po4.inp
217st.inp
218ch2o.inp
219# numerics
220b2h6_pm6.inp
221ch2o.inp
222h2op_2.inp
223h2po4.inp
224st.inp
225# numerics
226b2h6_pm6.inp
227ch2o.inp
228h2op_2.inp
229h2po4.inp
230st.inp
231#bug fix
232brcl.inp
233hcl.inp
234# bug fix fock1c_2el
235b2h6_pm6.inp
236h2op_2.inp
237h2po4.inp
238st.inp
239# numerics
240b2h6_pm6.inp
241ch2o_pm6.inp
242# numerics
243h2po4.inp
244# numerics
245b2h6_pm6.inp
246ch2o_pm6.inp
247h2po4.inp
248st.inp
249# numerics
250h2op_2.inp
251# numerics
252ch2o.inp
253geom.inp
254h2o.inp
255h2o_lsd.inp
256h2o_lsd-ot.inp
257H2O-MNDOD.inp
258H2O-MNDO.inp
259H2O-MNDO-si.inp
260H2O-MNDO-si-nc.inp
261h2op_2.inp
262h2op.inp
263h2po4.inp
264hcn.inp
265nh4.inp
266st.inp
267# numerics
268b2h6_pm6.inp
269h2po4.inp
270st.inp
271# numerics
272h2op_2.inp
273# numerics parallel bfgs
274st.inp
275b2h6_pm6.inp
276# numerics
277h2o_lsd-ot.inp
278# new
279dimer.inp
280# new
281dimer.inp
282dimer2.inp
283dimer3.inp
284dimer4.inp
285#
286dimer3.inp
287# ASPC reset
288h2o.inp
289# ASPC reset
290h2o_lsd.inp
291# ASPC reset
292hf.inp
293# ASPC reset
294nh4.inp
295# ASPC reset
296st.inp
297# ASPC reset
298O2-ROKS.inp
299# ASPC reset
300h2op_2.inp
301# ASPC reset
302h2po4.inp
303# ASPC reset
304b2h6_pm6.inp
305# ASPC reset
306ch2o_pm6.inp
307# ASPC reset
308hcn_pm6.inp
309# New initial guess ATOMIC
310c2h4.inp
311# New initial guess ATOMIC
312ch2o.inp
313# New initial guess ATOMIC
314h2op.inp
315# New initial guess ATOMIC
316hcn.inp
317# New initial guess ATOMIC
318st.inp
319# New initial guess ATOMIC
320ch4-ot.inp
321# New initial guess ATOMIC
322h2o_lsd-ot.inp
323# New initial guess ATOMIC
324c2h4_rm1.inp
325# New initial guess ATOMIC
326h2op_2.inp
327# New initial guess ATOMIC
328h2po4.inp
329# New initial guess ATOMIC
330geom.inp
331# New initial guess ATOMIC
332b2h6_pm6.inp
333# New initial guess ATOMIC
334ch2o_pm6.inp
335# New initial guess ATOMIC
336H2O-MNDOD.inp
337# New initial guess ATOMIC
338sih_x.inp
339# New initial guess ATOMIC
340sih_y.inp
341# New initial guess ATOMIC
342dimer.inp
343# New initial guess ATOMIC
344dimer3.inp
345# New initial guess ATOMIC
346dimer4.inp
347# numerics
348geom.inp
349# numerics
350h2o_gks.inp
351# new parameters
352h2o_gks.inp
353h2o_gks_p.inp
354# numerics
355h2o_gks_p.inp
356#New wfn extrapolation
357ch2o.inp
358h2o.inp
359h2o_lsd.inp
360hf.inp
361nh4.inp
362st.inp
363O2-ROKS.inp
364h2op_2.inp
365h2po4.inp
366geom.inp
367b2h6_pm6.inp
368ch2o_pm6.inp
369hcn_pm6.inp
370# bug in self term
371h2o_gks_p.inp
372# GKS update of code
373h2o_gks_p.inp
374# reset after mod to gks
375h2o_gks_e.inp
376h2o_gks.inp
377# initial tests
378ice-scp-ewald.inp
379ice-scp-ewald_gks.inp
380# substitution sm -> dbcsr
381h2op_2.inp
382# substitution sm -> dbcsr
383dimer3.inp
384#
385ch4-ot.inp
386#
387ch4-ot.inp
388#
389h2po4.inp
390#
391dimer3.inp
392#
393h2o_gks_p.inp
394#
395dimer.inp
396#
397dimer.inp
398#
399dimer3.inp
400#
401h2o_gks_p.inp
402# Numerics changes due to different distributions
403ch4-ot.inp
404# Numerics changes due to different distributions
405h2po4.inp
406# Numerics changes due to different distributions
407dimer3.inp
408# Numerics changes due to different distributions
409h2o_gks_p.inp
410#
411h2op_2.inp
412#
413dimer.inp
414# turned on dbcsr_multiply_fm_fm_t
415st.inp
416# turned on dbcsr_multiply_fm_fm_t
417ch4-ot.inp
418# turned on dbcsr_multiply_fm_fm_t
419h2op_2.inp
420# turned on dbcsr_multiply_fm_fm_t
421h2po4.inp
422# turned on dbcsr_multiply_fm_fm_t
423b2h6_pm6.inp
424# turned on dbcsr_multiply_fm_fm_t
425ch2o_pm6.inp
426# turned on dbcsr_multiply_fm_fm_t
427dimer.inp
428# turned on dbcsr_multiply_fm_fm_t
429dimer3.inp
430# turned on dbcsr_multiply_fm_fm_t
431h2o_gks_p.inp
432# new general distribution
433st.inp
434# new general distribution
435h2po4.inp
436# Numerics change
437st.inp
438# Numerics change
439h2po4.inp
440# fm to dbcsr
441ch2o.inp
442# fm to dbcsr
443st.inp
444# fm to dbcsr
445ch4-ot.inp
446# fm to dbcsr
447h2op_2.inp
448# fm to dbcsr
449h2po4.inp
450# fm to dbcsr
451b2h6_pm6.inp
452# fm to dbcsr
453ch2o_pm6.inp
454# fm to dbcsr
455dimer.inp
456# fm to dbcsr
457dimer3.inp
458# fm to dbcsr
459dimer4.inp
460# fm to dbcsr
461h2o_gks_p.inp
462# numerics
463ice-scp-ewald_gks.inp
464# convert mo_derivs to dbcsr
465ch4-ot.inp
466# convert mo_derivs to dbcsr
467h2po4.inp
468# convert mo_derivs to dbcsr
469dimer3.inp
470# convert mo_derivs to dbcsr
471h2o_gks_p.inp
472# convert mo_derivs to dbcsr
473ice-scp-ewald_gks.inp
474#
475dimer2.inp
476#
477dimer4.inp
478#
479ice-scp-ewald.inp
480#
481dimer.inp
482#
483dimer3.inp
484#
485h2o_gks_p.inp
486#
487h2o_gks_e.inp
488#
489st.inp
490#
491h2po4.inp
492#
493ice-scp-ewald_gks.inp
494#
495ice-scp-ewald.inp
496# Numerics
497st.inp
498# Numerics
499ch4-ot.inp
500# Numerics
501h2po4.inp
502# Numerics
503dimer2.inp
504# Numerics
505dimer3.inp
506# Numerics
507h2o_gks_p.inp
508# Numerics
509h2o_gks_e.inp
510# Numerics
511ice-scp-ewald.inp
512# Numerics
513ice-scp-ewald_gks.inp
514#
515ch4-ot.inp
516#
517h2o_lsd-ot.inp
518#
519h2po4.inp
520#
521geom.inp
522#
523H2O-MNDOD.inp
524#
525dimer.inp
526#
527dimer2.inp
528#
529dimer3.inp
530#
531dimer4.inp
532#
533h2o_gks_p.inp
534#
535ice-scp-ewald.inp
536#
537ice-scp-ewald_gks.inp
538# numerics
539h2o_gks_e.inp
540# numerics
541ice-scp-ewald.inp
542# Update of atomic weights
543h2op_2.inp
544h2po4.inp
545# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
546h2po4.inp
547ice-scp-ewald_gks.inp
548st.inp
549# Numerics due to DBCSR images.
550dimer2.inp
551# Numerics due to DBCSR images.
552dimer3.inp
553# Numerics due to DBCSR images.
554dimer4.inp
555# Numerics due to DBCSR images.
556h2o_gks_p.inp
557# Numerics differences due to different distribution
558st.inp
559# Numerics differences due to different distribution
560h2op_2.inp
561# Numerics differences due to different distribution
562h2po4.inp
563# Numerics differences due to different distribution
564b2h6_pm6.inp
565# Numerics differences due to different distribution
566dimer2.inp
567# Numerics differences due to different distribution
568dimer3.inp
569#
570dimer.inp
571#
572dimer4.inp
573#
574h2o_gks_p.inp
575#
576h2o_gks_e.inp
577# reset numerics, fix upper limits in multiply
578h2po4.inp
579# reset numerics, fix upper limits in multiply
580dimer3.inp
581# reset numerics, fix upper limits in multiply
582h2o_gks_p.inp
583# reset numerics, fix upper limits in multiply
584h2o_gks_e.inp
585# reset numerics, fix upper limits in multiply
586ice-scp-ewald_gks.inp
587#
588h2po4.inp
589#
590dimer.inp
591#
592dimer2.inp
593#
594dimer3.inp
595#
596dimer4.inp
597#
598h2o_gks_p.inp
599#
600ice-scp-ewald.inp
601#
602ice-scp-ewald_gks.inp
603#
604h2o_gks_e.inp
605# reset few regs w.r.t. several different compilers
606ch2o_pm6.inp
607# Numerics introduced by major QS refactoring
608st.inp
609# Numerics introduced by major QS refactoring
610h2op_2.inp
611# Numerics introduced by major QS refactoring
612h2po4.inp
613# Numerics introduced by major QS refactoring
614geom.inp
615# Numerics introduced by major QS refactoring
616b2h6_pm6.inp
617# Numerics introduced by major QS refactoring
618ch2o_pm6.inp
619# Numerics introduced by major QS refactoring
620dimer3.inp
621# Numerics introduced by major QS refactoring
622dimer4.inp
623# Numerics introduced by major QS refactoring
624h2o_gks_e.inp
625# reset after merge of qs refactoring branch merge
626dimer.inp
627# reset after merge of qs refactoring branch merge
628dimer2.inp
629# reset after merge of qs refactoring branch merge
630h2o_gks_p.inp
631# reset after merge of qs refactoring branch merge
632ice-scp-ewald.inp
633#
634st.inp
635#
636h2op_2.inp
637#
638h2po4.inp
639# numerics with refactoring the mopac guess
640st.inp
641# numerics with refactoring the mopac guess
642h2op_2.inp
643# numerics with refactoring the mopac guess
644h2po4.inp
645# numerics with refactoring the mopac guess
646b2h6_pm6.inp
647# numerics with refactoring the mopac guess
648dimer.inp
649# numerics with refactoring the mopac guess
650dimer2.inp
651# numerics with refactoring the mopac guess
652dimer3.inp
653# numerics with refactoring the mopac guess
654dimer4.inp
655# numerics with refactoring the mopac guess
656ice-scp-ewald.inp
657ice-scp-ewald.inp
658# Numerics due to new local multiplication.
659h2po4.inp
660# Numerics due to new local multiplication.
661dimer.inp
662# Numerics due to new local multiplication.
663dimer2.inp
664# Numerics due to new local multiplication.
665dimer3.inp
666# Numerics due to new local multiplication.
667dimer4.inp
668# Numerics due to new local multiplication.
669h2o_gks_p.inp
670# Numerics due to new local multiplication.
671ice-scp-ewald.inp
672# numerics more compilers..
673H2O-32-dftb-ls-2.inp
674N3-4.inp
675extrap-7.inp
676CO_xastpfh.inp
677c8_pmix_gapw_all_xashh.inp
678c8_pmix_gapw_all.inp
679o2-gapw-uks-4.inp
680O2.inp
681si8_pulay_md.inp
682si8_broy_stm.inp
683si8_pulay_off.inp
684si8_broy_kry.inp
685si8_broy_kry_r.inp
686si8_pulay_reduce.inp
687si8_pmix_otdiag.inp
688si8_kerker.inp
689si8_pulay_restore.inp
690si8_pulay_inverse.inp
691si8_pulay.inp
692no-gapw-issc-1.inp
693NO2-EFG-1.inp
694H2O-meta_hydro.inp
695CO_xastpxhh_loclist.inp
696CO_xastpxhh.inp
697CO_xastpxfh.inp
698c8_kerker_gapw.inp
699si8_noort_broy_wc_jacobi_ene1.inp
700c8_broy_gop.inp
701c8_broy_gapw.inp
702c8_broy.inp
703c8_broy_gapw_gop.inp
704acn-conn-1.inp
705Si_tersoff_qmmm.inp
706stp6.inp
707st.inp
708Pt-cis-2xpet3Cl2-si-noc.inp
709stp5.inp
710md.inp
711stp1.inp
712Pt-cis-2xpet3Cl2.inp
713stp2.inp
714Pt-cis-2xpet3Cl2-si.inp
715ice-scp-ewald_gks.inp
716st.inp
717LM-KSDO-D.inp
718wfn_ex3.inp
719LM-KSDO.inp
720Al2O3.inp
721# Atomic energy and stress properties
722dimer2.inp
723# Atomic energy and stress properties
724dimer3.inp
725# Atomic energy and stress properties
726geom.inp
727#
728dimer2.inp
729dimer3.inp
730dimer4.inp
731dimer.inp
732h2o_gks_e.inp
733h2o_gks.inp
734h2o_gks_p.inp
735ice-ewald-mol.inp
736ice-ewald-nomol.inp
737ice-ewald-r_cut.inp
738ice-scp-ewald_gks.inp
739ice-scp-ewald.inp
740# improved BFGS and CELL_OPT, new defaults
741ch2o.inp
742# improved BFGS and CELL_OPT, new defaults
743h2o.inp
744# improved BFGS and CELL_OPT, new defaults
745h2o_lsd.inp
746# improved BFGS and CELL_OPT, new defaults
747hf.inp
748# improved BFGS and CELL_OPT, new defaults
749nh4.inp
750# improved BFGS and CELL_OPT, new defaults
751st.inp
752# improved BFGS and CELL_OPT, new defaults
753h2o_lsd-ot.inp
754# improved BFGS and CELL_OPT, new defaults
755O2-ROKS.inp
756# improved BFGS and CELL_OPT, new defaults
757NO2-ROKS.inp
758# improved BFGS and CELL_OPT, new defaults
759geom.inp
760# improved BFGS and CELL_OPT, new defaults
761b2h6_pm6.inp
762# improved BFGS and CELL_OPT, new defaults
763ch2o_pm6.inp
764# improved BFGS and CELL_OPT, new defaults
765hcn_pm6.inp
766# Improve numerical stability
767h2o_gks_p.inp
768# stabilize BFGS with model Hessian
769ch2o.inp
770# stabilize BFGS with model Hessian
771h2o.inp
772# stabilize BFGS with model Hessian
773h2o_lsd.inp
774# stabilize BFGS with model Hessian
775hf.inp
776# stabilize BFGS with model Hessian
777nh4.inp
778# stabilize BFGS with model Hessian
779st.inp
780# stabilize BFGS with model Hessian
781h2o_lsd-ot.inp
782# stabilize BFGS with model Hessian
783O2-ROKS.inp
784# stabilize BFGS with model Hessian
785NO2-ROKS.inp
786# stabilize BFGS with model Hessian
787geom.inp
788# stabilize BFGS with model Hessian
789b2h6_pm6.inp
790# stabilize BFGS with model Hessian
791ch2o_pm6.inp
792# stabilize BFGS with model Hessian
793hcn_pm6.inp
794# more numerics
795dimer.inp
796dimer2.inp
797dimer3.inp
798dimer4.inp
799dimer_atprop.inp
800h2o_lsd-ot.inp
801h2op_2.inp
802h2po4.inp
803st.inp
804# BFGS fix atoms parallel bug fix + tiny improvement
805ch2o.inp
806# BFGS fix atoms parallel bug fix + tiny improvement
807h2o.inp
808# BFGS fix atoms parallel bug fix + tiny improvement
809h2o_lsd.inp
810# BFGS fix atoms parallel bug fix + tiny improvement
811nh4.inp
812# BFGS fix atoms parallel bug fix + tiny improvement
813st.inp
814# BFGS fix atoms parallel bug fix + tiny improvement
815h2o_lsd-ot.inp
816# BFGS fix atoms parallel bug fix + tiny improvement
817NO2-ROKS.inp
818# BFGS fix atoms parallel bug fix + tiny improvement
819geom.inp
820# BFGS fix atoms parallel bug fix + tiny improvement
821b2h6_pm6.inp
822# BFGS fix atoms parallel bug fix + tiny improvement
823ch2o_pm6.inp
824# BFGS fix atoms parallel bug fix + tiny improvement
825hcn_pm6.inp
826#
827st.inp
828#
829h2po4.inp
830#
831ice-scp-ewald.inp
832#
833ice-scp-ewald.inp
834#
835geom.inp
836#improvement of bfgs and curvy steps
837st.inp
838#improvement of bfgs and curvy steps
839NO2-ROKS.inp
840#improvement of bfgs and curvy steps
841geom.inp
842#improvement of bfgs and curvy steps
843b2h6_pm6.inp
844#improvement of bfgs and curvy steps
845hcn_pm6.inp
846# Numerics
847dimer2.inp
848#change in numerics
849h2o_gks_e.inp.out
850ice-scp-ewald.inp.out
851#
852geom.inp
853#
854h2o_gks_e.inp
855#
856ice-scp-ewald.inp
857new defaults for preconditioner
858h2o_gks_p.inp
859h2o_gks_e.inp
860ice-scp-ewald.inp
861dimer_atprop.inp
862#
863h2o_gks_e.inp
864