loos
/
FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

saving work

This commit is contained in:
Pierre-Francois Loos 2020-05-04 00:27:50 +02:00
parent 2f69590324
commit a4cba166c0
9 changed files with 2184 additions and 2181 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

46
Data/w/H2_aug-cc-pvtz_RCC_H.dat
View File

@ -1,23 +1,23 @@
0 -1.0431147565 0.9878058186
0.0151515 -1.0228608674 0.9790772163
0.030303 -1.0025530322 0.9818170827
0.0454545 -0.9820929994 0.9864844270
0.0606061 -0.9614519477 0.9918415908
0.0757576 -0.9406195040 0.9973963907
0.0909091 -0.9195931100 1.0029143619
0.106061 -0.8983741661 1.0082595107
0.121212 -0.8769688900 1.0133635096
0.136364 -0.8553802564 1.0181974572
0.151515 -0.8336173242 1.0227552610
0.166667 -0.8116835190 1.0270470337
0.181818 -0.7895878359 1.0310905343
0.19697 -0.7673330936 1.0349092278
0.212121 -0.7449275152 1.0385272809
0.227273 -0.7223729504 1.0419696885
0.242424 -0.6996767092 1.0452392790
0.257576 -0.6768397002 1.0484170845
0.272727 -0.6538684309 1.0514615840
0.287879 -0.6307630327 1.0544087359
0.30303 -0.6075294337 1.0572709493
0.318182 -0.5841672232 1.0600584867
0.333333 -0.5606819804 1.0627779117
0 -1.0431147565 0.9878058186
0.0151515 -1.0227945426 0.9800469441
0.030303 -1.0024006596 0.9832554102
0.0454545 -0.9818365910 0.9883792456
0.0606061 -0.9610714730 0.9942521886
0.0757576 -0.9400919300 1.0003987821
0.0909091 -0.9188921275 1.0065763848
0.106061 -0.8974702567 1.0126467405
0.121212 -0.8758296132 1.0185299490
0.136364 -0.8539705539 1.0241847003
0.151515 -0.8318999611 1.0295932993
0.166667 -0.8096193567 1.0347566282
0.181818 -0.7871362165 1.0396856112
0.19697 -0.7644519769 1.0443997311
0.212121 -0.7415737568 1.0489212738
0.227273 -0.7185022941 1.0532755131
0.242424 -0.6952439831 1.0574866706
0.257576 -0.6717986843 1.0615790894
0.272727 -0.6481720183 1.0655742513
0.287879 -0.6243630175 1.0694924407
0.30303 -0.6003766399 1.0733323584
0.318182 -0.5762112519 1.0771736622
0.333333 -0.5518713333 1.0809411022

46
Data/w/H2_aug-cc-pvtz_RCC_RMFL20.dat
View File

@ -1,23 +1,23 @@
0 -1.1369038731 1.0621786440
0.0151515 -1.1152768488 1.0470278620
0.030303 -1.0936995596 1.0457550359
0.0454545 -1.0720491534 1.0470099541
0.0606061 -1.0502875093 1.0492703088
0.0757576 -1.0283989803 1.0519427316
0.0909091 -1.0063771906 1.0547411017
0.106061 -0.9842202662 1.0575175170
0.121212 -0.9619314557 1.0601960267
0.136364 -0.9395106643 1.0627419891
0.151515 -0.9169641795 1.0651437463
0.166667 -0.8942925500 1.0674039591
0.181818 -0.8715022404 1.0695322523
0.19697 -0.8485935253 1.0715426256
0.212121 -0.8255724557 1.0734499523
0.227273 -0.8024387433 1.0752695618
0.242424 -0.7791979206 1.0770153002
0.257576 -0.7558491504 1.0786999203
0.272727 -0.7323975309 1.0803338276
0.287879 -0.7088418077 1.0819342298
0.30303 -0.6851868005 1.0834817608
0.318182 -0.6614310125 1.0850060186
0.333333 -0.6375791683 1.0864999229
0 -1.1369038731 1.0621786440
0.0151515 -1.1151319633 1.0481428135
0.030303 -1.0933879772 1.0476367833
0.0454545 -1.0715445259 1.0496050227
0.0606061 -1.0495605491 1.0525938037
0.0757576 -1.0274174823 1.0560294447
0.0909091 -1.0051062037 1.0596245292
0.106061 -0.9826223849 1.0632254033
0.121212 -0.9599672064 1.0667485389
0.136364 -0.9371387656 1.0701526038
0.151515 -0.9141419352 1.0734208312
0.166667 -0.8909759689 1.0765531011
0.181818 -0.8676463326 1.0795580051
0.19697 -0.8441522806 1.0824504037
0.212121 -0.8204990592 1.0852471016
0.227273 -0.7966854413 1.0879665585
0.242424 -0.7727161908 1.0906261912
0.257576 -0.7485894891 1.0932439807
0.272727 -0.7243096073 1.0958554020
0.287879 -0.6998741950 1.0984200671
0.30303 -0.6752871352 1.1009761368
0.318182 -0.6505456817 1.1035386907
0.333333 -0.6256534909 1.1061416109

46
Data/w/H2_aug-cc-pvtz_RCC_RVWN5.dat
View File

@ -1,23 +1,23 @@
0 -1.1369038731 1.0531383495
0.0151515 -1.1152768271 1.0382091382
0.030303 -1.0936993226 1.0371551945
0.0454545 -1.0720482884 1.0386202160
0.0606061 -1.0502854033 1.0410809589
0.0757576 -1.0283948407 1.0439438044
0.0909091 -1.0063700666 1.0469226577
0.106061 -0.9842090684 1.0498698133
0.121212 -0.9619149750 1.0527096113
0.136364 -0.9394875864 1.0554078068
0.151515 -0.9169331015 1.0579531346
0.166667 -0.8942519907 1.0603486948
0.181818 -0.8714506538 1.0626045015
0.19697 -0.8485293081 1.0647349511
0.212121 -0.8254939598 1.0667552457
0.227273 -0.8023442801 1.0686810338
0.242424 -0.7790857732 1.0705264114
0.257576 -0.7557175767 1.0723043679
0.272727 -0.7322447750 1.0740254814
0.287879 -0.7086661018 1.0756986425
0.30303 -0.6849863772 1.0773300233
0.318182 -0.6612041051 1.0789238836
0.333333 -0.6373240237 1.0804816679
0 -1.1369038731 1.0531383495
0.0151515 -1.1151319400 1.0393400097
0.030303 -1.0933877249 1.0390705669
0.0454545 -1.0715436014 1.0412690256
0.0606061 -1.0495582843 1.0444807166
0.0757576 -1.0274130001 1.0481316159
0.0909091 -1.0050984351 1.0519340875
0.106061 -0.9826100853 1.0557344302
0.121212 -0.9599489724 1.0594491629
0.136364 -0.9371130476 1.0630371368
0.151515 -0.9141070526 1.0664817927
0.166667 -0.8909301188 1.0697833136
0.181818 -0.8675876027 1.0729505740
0.19697 -0.8440786549 1.0759987681
0.212121 -0.8204084295 1.0789449846
0.227273 -0.7965756101 1.0818079903
0.242424 -0.7725848821 1.0846054462
0.257576 -0.7484343495 1.0873556034
0.272727 -0.7241282168 1.0900704725
0.287879 -0.6996640662 1.0927666150
0.30303 -0.6750457252 1.0954538226
0.318182 -0.6502703895 1.0981285680
0.333333 -0.6253416706 1.1008388799

46
Data/w/H2_aug-cc-pvtz_RS51_H.dat
View File

@ -1,23 +1,23 @@
0 -1.0431147565 0.7155567710
0.0151515 -1.0268859345 0.7183182711
0.030303 -1.0104047728 0.7325463751
0.0454545 -0.9935746254 0.7486932429
0.0606061 -0.9763688634 0.7654718695
0.0757576 -0.9587801109 0.7823363345
0.0909091 -0.9408096736 0.7990165147
0.106061 -0.9224634746 0.8153407494
0.121212 -0.9037523366 0.8312175931
0.136364 -0.8846846157 0.8466060240
0.151515 -0.8652741408 0.8614914617
0.166667 -0.8455297130 0.8758737311
0.181818 -0.8254650169 0.8897887064
0.19697 -0.8050880035 0.9032512103
0.212121 -0.7844113993 0.9162860179
0.227273 -0.7634419305 0.9289103403
0.242424 -0.7421912486 0.9411575493
0.257576 -0.7206649176 0.9530481585
0.272727 -0.6988736798 0.9645997416
0.287879 -0.6768221551 0.9758302401
0.30303 -0.6545204071 0.9867518683
0.318182 -0.6319723640 0.9973771187
0.333333 -0.6091876517 1.0077130827
0 -1.0431147565 0.7155567710
0.0151515 -1.0268176901 0.7194238215
0.030303 -1.0102441008 0.7343024367
0.0454545 -0.9932976699 0.7511410327
0.0606061 -0.9759481736 0.7687291421
0.0757576 -0.9581836965 0.7865330002
0.0909091 -0.9400008523 0.8042596044
0.106061 -0.9214011339 0.8217280565
0.121212 -0.9023914655 0.8388243923
0.136364 -0.8829768409 0.8554850243
0.151515 -0.8631684105 0.8716749683
0.166667 -0.8429727406 0.8873865101
0.181818 -0.8224018437 0.9026230112
0.19697 -0.8014622365 0.9174013850
0.212121 -0.7801656257 0.9317397602
0.227273 -0.7585177626 0.9456622709
0.242424 -0.7365296484 0.9591894574
0.257576 -0.7142061079 0.9723443458
0.272727 -0.6915574228 0.9851445428
0.287879 -0.6685875863 0.9976087792
0.30303 -0.6453063081 1.0097499548
0.318182 -0.6217169399 1.0215749062
0.333333 -0.5978288207 1.0331268462

44
Data/w/H2_aug-cc-pvtz_RS51_RVWN5.dat
View File

@ -1,23 +1,23 @@
0 -1.1369038731 0.7770528095
0.0151515 -1.1193609803 0.7735278027
0.030303 -1.1016706935 0.7838799200
0.0454545 -1.0837122176 0.7967022442
0.0606061 -1.0654502335 0.8104296704
0.0757576 -1.0468724525 0.8244337982
0.0909091 -1.0279763830 0.8384033469
0.106061 -1.0087643609 0.8521742259
0.121212 -0.9892436526 0.8656596955
0.136364 -0.9694187978 0.8788209452
0.151515 -0.9493000016 0.8916418406
0.166667 -0.9288923410 0.9041244740
0.181818 -0.9082061332 0.9162755194
0.19697 -0.8872460339 0.9281086468
0.212121 -0.8660219036 0.9396355898
0.227273 -0.8445377325 0.9508709439
0.242424 -0.8228028610 0.9618252433
0.257576 -0.8008206677 0.9725104588
0.272727 -0.7786000807 0.9829340233
0.287879 -0.7561440128 0.9931042869
0.30303 -0.7334611341 1.0030251900
0.318182 -0.7105540583 1.0127014468
0.333333 -0.6874313590 1.0221334111
0.0151515 -1.1192128320 0.7748773584
0.030303 -1.1013457461 0.7862751167
0.0454545 -1.0831758237 0.8001485230
0.0606061 -1.0646631503 0.8149994632
0.0757576 -1.0457909632 0.8302118296
0.0909091 -1.0265526732 0.8454608348
0.106061 -1.0069470589 0.8605650970
0.121212 -0.9869784763 0.8754195956
0.136364 -0.9666490286 0.8899697132
0.151515 -0.9459670993 0.9041864890
0.166667 -0.9249362039 0.9180629504
0.181818 -0.9035655696 0.9315992673
0.19697 -0.8818588295 0.9448052609
0.212121 -0.8598251905 0.9576901250
0.227273 -0.8374679186 0.9702674288
0.242424 -0.8147959523 0.9825507443
0.257576 -0.7918121049 0.9945416221
0.272727 -0.7685250531 1.0062575904
0.287879 -0.7449372310 1.0177050842
0.30303 -0.7210571560 1.0288880747
0.318182 -0.6968870119 1.0398121048
0.333333 -0.6724352919 1.0504780200

4135
FarDFT.nb
View File

File diff suppressed because it is too large Load Diff

BIN
Manuscript/Ew_H2.pdf
View File

Binary file not shown.

2
Manuscript/FarDFT.tex
View File

@ -624,7 +624,7 @@ In the case of \ce{H2}, the ensemble is composed by the $\Sigma_g^+$ ground stat
The ensemble energy $\E{}{\ew{}}$ is depicted in Fig.~\ref{fig:Ew_H2} as a function of weight $0 \le \ew{} \le 1/3$ (blue curve).
Because the Slater exchange functional defined in Eq.~\eqref{eq:Slater} does not depend on the ensemble weight, there is no contribution from the ensemble derivative term [last term in Eq.~\eqref{eq:dEdw}].
As anticipated, $\E{}{\ew{}}$ is far from being linear, which means that the excitation energy associated with the doubly-excited state obtained via the derivative of the ensemble energy varies significantly with $\ew{}$ (see blue curve in Fig.~\ref{fig:Om_H2}).
Taking as a reference the full configuration interaction (FCI) value of $28.75$ eV obtained with the aug-mcc-pV8Z basis set, \cite{Barca_2018a} one can see that the excitation energy varies by more than $7$ eV from $\ew{} = 0$ to $1/3$.
Taking as a reference the full configuration interaction (FCI) value of $28.75$ eV obtained with the aug-mcc-pV8Z basis set, \cite{Barca_2018a} one can see that the excitation energy varies by more than $8$ eV from $\ew{} = 0$ to $1/3$.
Note that the exact xc ensemble functional would yield a perfectly linear energy and, hence, the same value of the excitation energy independently of the ensemble weights.
\begin{figure}

BIN
Manuscript/Om_H2.pdf
View File

Binary file not shown.