From 7aa00c1fc3c53ff6b679823a379b424bbced26d7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 May 2020 00:40:26 +0200 Subject: [PATCH] Changed ncsu in ccecp --- data/pseudo/ccecp | 418 ++++++++++++++++++++++++++++++++++++++ data/pseudo/ncsu | 263 ------------------------ src/cipsi/selection.irp.f | 6 +- 3 files changed, 421 insertions(+), 266 deletions(-) create mode 100644 data/pseudo/ccecp delete mode 100644 data/pseudo/ncsu diff --git a/data/pseudo/ccecp b/data/pseudo/ccecp new file mode 100644 index 00000000..118133b8 --- /dev/null +++ b/data/pseudo/ccecp @@ -0,0 +1,418 @@ +H GEN 0 1 +3 +1.00000000000000 1 21.24359508259891 +21.24359508259891 3 21.24359508259891 +-10.85192405303825 2 21.77696655044365 +1 +0.00000000000000 2 1.000000000000000 + +He GEN 0 1 +3 +2.000000 1 32.000000 +64.00000 3 32.000000 +-27.70084 2 33.713355 +1 +0.000000 2 1.0000000 + +Li GEN 2 1 +3 +1.000 1 15.0000000000000 +15.0000000000000 3 15.0479971422127 +-1.24272969818004 2 1.80605426846072 +1 +6.75286789026804 2 1.33024777689591 + +Be GEN 2 1 +4 +2 1 17.94900205362972 +35.89800410725944 3 24.13200289331664 +-12.77499846818315 2 20.13800265282147 +-2.96001382478467 2 4.333170937885760 +1 +12.66391859014478 2 2.487403700772570 + +B GEN 2 1 +3 + 3.00000 1 31.49298 + 94.47895 3 22.56509 +-9.74800 2 8.64669 +1 + 20.74800 2 4.06246 + +C GEN 2 1 +3 + 4.00000 1 14.43502 +57.74008 3 8.39889 +-25.81955 2 7.38188 +1 +52.13345 2 7.76079 + +N GEN 2 1 +6 + 3.25000 1 12.91881 + 1.75000 1 9.22825 + 41.98612 3 12.96581 + 16.14945 3 8.05477 + -26.09522 2 12.54876 + -10.32626 2 7.53360 +2 + 34.77692 2 9.41609 + 15.20330 2 8.16694 + +O GEN 2 1 +3 + 6.000000 1 12.30997 + 73.85984 3 14.76962 + -47.87600 2 13.71419 +1 + 85.86406 2 13.65512 + +F GEN 2 1 +3 +7.0 1 11.3954401213 +79.7680808491 3 10.49201883 +-49.4990068225 2 10.2868054098 +1 +51.3934743997 2 11.3903478843 + +Ne GEN 2 1 +3 +8.000 1 14.79351199705315 +118.34809597642520 3 16.58203947626090 +-70.27885884380557 2 16.08073529218220 +1 +81.62205749824426 2 16.55441468334002 + +Na GEN 10 2 +3 + 1.000000 1 4.311678 + 4.311678 3 1.925689 + -2.083137 2 1.549498 +2 + 6.234064 2 5.377666 + 9.075931 2 1.408414 +2 + 3.232724 2 1.379949 + 2.494079 2 0.862453 + +Mg GEN 10 2 +3 + 2.000000 1 6.048538 + 12.097075 3 2.796989 +-17.108313 2 2.547408 +2 + 6.428631 2 5.936017 + 14.195491 2 1.592891 +2 + 3.315069 2 1.583969 + 4.403025 2 1.077297 + +Al GEN 2 1 +3 + 11.000000 1 11.062056 + 121.682619 3 12.369778 + -82.624567 2 11.965444 +2 + 25.157259 2 81.815564 + 113.067525 2 24.522883 + +Si GEN 10 2 +3 + 4.000000 1 5.168316 + 20.673264 3 8.861690 + -14.818174 2 3.933474 +2 + 14.832760 2 9.447023 + 26.349664 2 2.553812 +2 + 7.621400 2 3.660001 + 10.331583 2 1.903653 + +P GEN 2 1 +3 + 13.000000 1 15.073300 + 195.952906 3 18.113176 + -117.611086 2 17.371539 +2 + 25.197230 2 101.982019 + 189.426261 2 37.485881 + +S GEN 2 1 +3 + 14.000000 1 17.977612 + 251.686565 3 20.435964 + -135.538891 2 19.796579 +2 + 25.243283 2 111.936344 + 227.060768 2 43.941844 + +Cl GEN 2 1 +3 + 15.000000 1 22.196266 + 332.943994 3 26.145117 + -161.999982 2 25.015118 +2 + 26.837357 2 124.640433 + 277.296696 2 52.205433 + +Ar GEN 2 1 +3 + 16.000000 1 23.431337 + 374.901386 3 26.735872 + -178.039517 2 26.003325 +2 + 25.069215 2 135.620522 + 332.151842 2 60.471053 + +K GEN 10 2 +4 + 9.000 1 7.27386331637373 + 65.46476984736357 3 11.1729834540799 +-10.84433558416271 2 7.70617523948938 +-15.96316084113368 2 5.62491694962345 +2 + 11.86687269408012 2 11.4425076498453 + 90.07677060151201 2 6.53712447768095 +2 + 11.53420167311457 2 9.63121897030662 + 27.72023517356577 2 4.50881062128081 + +Ca GEN 10 2 +4 + 10.000 1 7.041331745291820 + 70.41331745291820 3 14.01444871170631 +-92.87298019372959 2 13.76936244330539 +-5.753568238854550 2 4.717259669813990 +2 + 149.3026232361631 2 11.24016734279034 + 23.75932943609596 2 5.353611600469730 +2 + 99.20411436357747 2 13.06654848325639 + 13.45216129084917 2 4.027484971490170 + +Sc GEN 10 2 +4 + 11.00000000 1 16.02394388 + 176.26338271 3 14.08647403 + -83.68149599 2 11.93985121 + 0.43282764 2 3.69440111 +2 + 153.96530175 2 11.49466541 + 14.93675657 2 5.01031394 +2 + 97.21725690 2 11.45126730 + 10.81704018 2 4.76798446 + +Ti GEN 10 2 +4 + 12.00000000 1 18.41366202 + 220.96394426 3 15.92292414 + -94.29025824 2 13.65000623 + 0.09791142 2 5.09555210 +2 + 173.94657235 2 12.70580613 + 18.83768333 2 6.11178551 +2 + 111.45672882 2 12.64091929 + 11.17702682 2 5.35437415 + +V GEN 10 2 +4 + 13.00000000 1 20.32168914 + 264.18195885 3 19.59698040 + -115.29293208 2 17.33147348 + -0.66288726 2 5.12320657 +2 + 195.56713891 2 15.12502150 + 22.88642834 2 6.29898914 +2 + 126.42119500 2 15.93855113 + 16.03597127 2 5.74006266 + +Cr GEN 10 2 +4 + 14.00000000 1 18.28091074 + 255.93275041 3 17.09800655 + -132.01826317 2 16.72267276 + -0.77388761 2 5.02865105 +2 + 219.48146209 2 16.90078760 + 28.07933176 2 7.33662150 +2 + 139.98396871 2 17.31974516 + 19.54835786 2 6.92409757 + +Mn GEN 10 2 +4 + 15.00000000 1 21.91937433 + 328.79061500 3 21.35527127 + -162.05172805 2 21.27162653 + -1.82694272 2 7.93913962 +2 + 244.66870492 2 18.92044965 + 33.54162717 2 8.32764757 +2 + 162.35033685 2 20.17347020 + 24.17956695 2 7.80047874 + +Fe GEN 10 2 +4 + 16.00000000 1 23.22091713 + 371.53467417 3 23.54714679 + -181.22603445 2 23.47256344 + -2.37305236 2 9.85238815 +2 + 277.50032547 2 22.21062697 + 46.20495585 2 9.51515800 +2 + 194.99875056 2 24.57000871 + 31.67945132 2 8.86648776 + +Co GEN 10 2 +4 + 17.00000000 1 25.00124115 + 425.02109971 3 22.83490096 + -195.48211282 2 23.47468155 + -2.81572866 2 10.33794825 +2 + 271.77708486 2 23.41427030 + 54.26461121 2 10.76931694 +2 + 201.53430745 2 25.47446316 + 38.99231927 2 10.68404901 + +Ni GEN 10 2 +4 + 18.000 1 2.82630001015327e+01 + 508.7340018275886 3 2.69360254587070e+01 + -2.20099999296390e+02 2 2.70860075292970e+01 + -2.13493270999809e+00 2 1.22130001295874e+01 +2 + 3.21240002430625e+02 2 2.64320193944270e+01 + 6.03470084610628e+01 2 1.17489696842121e+01 +2 + 2.36539998999428e+02 2 2.94929998193907e+01 + 4.43969887908906e+01 2 1.15569831458722e+01 + +Cu GEN 10 2 +4 + 19.00000000 1 31.53811263 + 599.22413997 3 31.06925531 +-244.68915484 2 30.59035868 + -1.29349525 2 14.05141063 +2 + 370.71371824 2 29.35562242 + 66.27560813 2 12.77235919 +2 + 271.66281028 2 33.51694543 + 49.76265057 2 12.52471484 + +Zn GEN 10 2 +4 + 20.00000000 1 35.80797616 + 716.15952323 3 34.53646083 + -204.68393323 2 28.62830178 + 0.76026614 2 7.96239682 +2 + 431.70804302 2 35.02141356 + 95.87640437 2 14.63498691 +2 + 313.57770563 2 42.22979234 + 74.01270048 2 14.57429304 + +Ga GEN 28 3 +4 + 3.0 1 17.00473938158134 + 51.01421814474402 3 14.99961796477555 +-39.00062591247301 2 11.99279249750992 + 35.44659356093000 2 14.99282276192415 +2 + 21.78930966695012 2 1.85781132082231 +-2.86685089713932 2 0.91950586478827 +2 + 18.63985979160424 2 1.92030166263971 +-1.63369679761927 2 1.00895888918239 +2 + 2.03523714898590 2 0.62750876923831 +-0.08532375682035 2 0.32619029984635 + +Ge GEN 28 3 +4 +4.0 1 1.478962662442 +5.9158506497680 3 3.188905647765 +-12.033712959815 2 1.927438978253 +1.283543489065 2 1.545539235916 +2 +43.265429324814 2 2.894473589836 +-1.909339873965 2 1.550339816290 +2 +35.263014141211 2 2.986528872039 +0.963439928853 2 1.283381203893 +2 +2.339019442484 2 1.043001142249 +0.541380654081 2 0.554562729807 + +As GEN 28 3 +4 +5.0 1 1.28593131534589 +6.429656576729450 3 9.93487432688877 +-15.01243900647766 2 1.89568153750512 +2.89881363078702 2 1.72825641453405 +2 +75.65519437230579 2 3.47938697518409 +-3.31145348709338 2 1.63747973017064 +2 +67.96186740640852 2 3.22936389274538 +-3.09455795155570 2 1.66636575135787 +2 +24.30473448724631 2 2.06816256325470 +0.93945624468575 2 1.54699940726544 + +Se GEN 28 3 +4 +6.0 1 2.97705189898323 +17.862311393899380 3 7.01667360591764 +-20.00913150638712 2 3.96066255032528 +10.00573531473560 2 5.02826321004214 +2 +71.37928031464314 2 4.17536331935161 +0.42619859321245 2 2.14491059745542 +2 +50.94828961394475 2 4.28772186507645 +5.54288117697892 2 2.09538253707367 +2 +6.20469719059516 2 1.39403720595047 +0.53395702862692 2 1.69659923150419 + +Br GEN 28 3 +4 +7.00000000000000 1 3.665770450000000 +25.6603931500000 3 5.293022720000000 +13.0402619252684 2 3.176376149835153 +-21.908838668870 2 2.897543523376016 +2 +85.8843473075379 2 4.971806723636273 +4.62125463404037 2 2.042687217782981 +2 +55.3617154916148 2 4.711839367430644 +11.0314096124871 2 2.384292508891309 +2 +26.4104098578207 2 3.412863477885576 +5.46873883641966 2 1.530284946887900 + +Kr GEN 28 3 +4 +8.0 1 10.79423805030976 +86.353904402478080 3 13.32338941541937 +-11.11453291523170 2 9.292050205053670 +10.22951903851239 2 20.14895793077237 +2 +92.88955174083402 2 5.49072858263344 +12.92947788650997 2 3.86301190150576 +2 +43.09952401633328 2 4.03857692489950 +9.50975957670500 2 3.30678898758958 +2 +17.80494496367218 2 4.21348003421066 +4.58911494794530 2 1.54989721316990 + diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu deleted file mode 100644 index ab54ffa9..00000000 --- a/data/pseudo/ncsu +++ /dev/null @@ -1,263 +0,0 @@ -H GEN 0 1 -3 -1.00000000000000 1 21.24359508259891 -21.24359508259891 3 21.24359508259891 --10.85192405303825 2 21.77696655044365 -1 -0.00000000000000 2 1.000000000000000 - -B GEN 2 1 -3 - 3.00000 1 31.49298 - 94.47895 3 22.56509 --9.74800 2 8.64669 -1 - 20.74800 2 4.06246 - -C GEN 2 1 -3 - 4.00000 1 14.43502 -57.74008 3 8.39889 --25.81955 2 7.38188 -1 -52.13345 2 7.76079 - -N GEN 2 1 -6 - 3.25000 1 12.91881 - 1.75000 1 9.22825 - 41.98612 3 12.96581 - 16.14945 3 8.05477 - -26.09522 2 12.54876 - -10.32626 2 7.53360 -2 - 34.77692 2 9.41609 - 15.20330 2 8.16694 - -O GEN 2 1 -3 - 6.000000 1 12.30997 - 73.85984 3 14.76962 - -47.87600 2 13.71419 -1 - 85.86406 2 13.65512 - -F GEN 2 1 -3 -7.0 1 11.3954401213 -79.7680808491 3 10.49201883 --49.4990068225 2 10.2868054098 -1 -51.3934743997 2 11.3903478843 - -Na GEN 10 2 -3 - 1.000000 1 4.311678 - 4.311678 3 1.925689 - -2.083137 2 1.549498 -2 - 6.234064 2 5.377666 - 9.075931 2 1.408414 -2 - 3.232724 2 1.379949 - 2.494079 2 0.862453 - -Mg GEN 10 2 -3 - 2.000000 1 6.048538 - 12.097075 3 2.796989 --17.108313 2 2.547408 -2 - 6.428631 2 5.936017 - 14.195491 2 1.592891 -2 - 3.315069 2 1.583969 - 4.403025 2 1.077297 - -Al GEN 2 1 -3 - 11.000000 1 11.062056 - 121.682619 3 12.369778 - -82.624567 2 11.965444 -2 - 25.157259 2 81.815564 - 113.067525 2 24.522883 - -Si GEN 10 2 -3 - 4.000000 1 5.168316 - 20.673264 3 8.861690 - -14.818174 2 3.933474 -2 - 14.832760 2 9.447023 - 26.349664 2 2.553812 -2 - 7.621400 2 3.660001 - 10.331583 2 1.903653 - -P GEN 2 1 -3 - 13.000000 1 15.073300 - 195.952906 3 18.113176 - -117.611086 2 17.371539 -2 - 25.197230 2 101.982019 - 189.426261 2 37.485881 - -S GEN 2 1 -3 - 14.000000 1 17.977612 - 251.686565 3 20.435964 - -135.538891 2 19.796579 -2 - 25.243283 2 111.936344 - 227.060768 2 43.941844 - -Cl GEN 2 1 -3 - 15.000000 1 22.196266 - 332.943994 3 26.145117 - -161.999982 2 25.015118 -2 - 26.837357 2 124.640433 - 277.296696 2 52.205433 - -Ar GEN 2 1 -3 - 16.000000 1 23.431337 - 374.901386 3 26.735872 - -178.039517 2 26.003325 -2 - 25.069215 2 135.620522 - 332.151842 2 60.471053 - -Sc GEN 10 2 -4 - 11.00000000 1 16.02394388 - 176.26338271 3 14.08647403 - -83.68149599 2 11.93985121 - 0.43282764 2 3.69440111 -2 - 153.96530175 2 11.49466541 - 14.93675657 2 5.01031394 -2 - 97.21725690 2 11.45126730 - 10.81704018 2 4.76798446 - -Ti GEN 10 2 -4 - 12.00000000 1 18.41366202 - 220.96394426 3 15.92292414 - -94.29025824 2 13.65000623 - 0.09791142 2 5.09555210 -2 - 173.94657235 2 12.70580613 - 18.83768333 2 6.11178551 -2 - 111.45672882 2 12.64091929 - 11.17702682 2 5.35437415 - -V GEN 10 2 -4 - 13.00000000 1 20.32168914 - 264.18195885 3 19.59698040 - -115.29293208 2 17.33147348 - -0.66288726 2 5.12320657 -2 - 195.56713891 2 15.12502150 - 22.88642834 2 6.29898914 -2 - 126.42119500 2 15.93855113 - 16.03597127 2 5.74006266 - -Cr GEN 10 2 -4 - 14.00000000 1 18.28091074 - 255.93275041 3 17.09800655 - -132.01826317 2 16.72267276 - -0.77388761 2 5.02865105 -2 - 219.48146209 2 16.90078760 - 28.07933176 2 7.33662150 -2 - 139.98396871 2 17.31974516 - 19.54835786 2 6.92409757 - -Mn GEN 10 2 -4 - 15.00000000 1 21.91937433 - 328.79061500 3 21.35527127 - -162.05172805 2 21.27162653 - -1.82694272 2 7.93913962 -2 - 244.66870492 2 18.92044965 - 33.54162717 2 8.32764757 -2 - 162.35033685 2 20.17347020 - 24.17956695 2 7.80047874 - -Fe GEN 10 2 -4 - 16.00000000 1 23.22091713 - 371.53467417 3 23.54714679 - -181.22603445 2 23.47256344 - -2.37305236 2 9.85238815 -2 - 277.50032547 2 22.21062697 - 46.20495585 2 9.51515800 -2 - 194.99875056 2 24.57000871 - 31.67945132 2 8.86648776 - -Co GEN 10 2 -4 - 17.00000000 1 25.00124115 - 425.02109971 3 22.83490096 - -195.48211282 2 23.47468155 - -2.81572866 2 10.33794825 -2 - 271.77708486 2 23.41427030 - 54.26461121 2 10.76931694 -2 - 201.53430745 2 25.47446316 - 38.99231927 2 10.68404901 - -Ni GEN 10 2 -4 - 18.000 1 2.82630001015327e+01 - 508.7340018275886 3 2.69360254587070e+01 - -2.20099999296390e+02 2 2.70860075292970e+01 - -2.13493270999809e+00 2 1.22130001295874e+01 -2 - 3.21240002430625e+02 2 2.64320193944270e+01 - 6.03470084610628e+01 2 1.17489696842121e+01 -2 - 2.36539998999428e+02 2 2.94929998193907e+01 - 4.43969887908906e+01 2 1.15569831458722e+01 - -Cu GEN 10 2 -4 - 19.00000000 1 31.53811263 - 599.22413997 3 31.06925531 --244.68915484 2 30.59035868 - -1.29349525 2 14.05141063 -2 - 370.71371824 2 29.35562242 - 66.27560813 2 12.77235919 -2 - 271.66281028 2 33.51694543 - 49.76265057 2 12.52471484 - -Zn GEN 10 2 -4 - 20.00000000 1 35.80797616 - 716.15952323 3 34.53646083 - -204.68393323 2 28.62830178 - 0.76026614 2 7.96239682 -2 - 431.70804302 2 35.02141356 - 95.87640437 2 14.63498691 -2 - 313.57770563 2 42.22979234 - 74.01270048 2 14.57429304 - diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index e488b07c..5237ab94 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -46,7 +46,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) i_iter = 1 endif - dt = 0.5d0 + dt = 1.0d0 do k=1,N_st rpt2(k) = pt2(k)/(1.d0 + norm(k)) @@ -55,7 +55,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero do k=1,N_st element = exp(dt*(rpt2(k)/avg -1.d0)) - element = min(1.5d0 , element) + element = min(2.0d0 , element) element = max(0.5d0 , element) memo_pt2(k,i_iter) = element pt2_match_weight(k) *= product(memo_pt2(k,:)) @@ -64,7 +64,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero do k=1,N_st element = exp(dt*(variance(k)/avg -1.d0)) - element = min(1.5d0 , element) + element = min(2.0d0 , element) element = max(0.5d0 , element) memo_variance(k,i_iter) = element variance_match_weight(k) *= product(memo_variance(k,:))