From 147707ce1bf3fb9fc0b39167c323a60f007caf2e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 8 Aug 2020 00:51:39 +0200 Subject: [PATCH] Removed F2 --- Data/RSDFT-CIPSI.org | 4939 ++++++++++++++++++++------------ Manuscript/f2-dmc.pdf | Bin 6087 -> 0 bytes Manuscript/g2-dmc-qz.pdf | Bin 7869 -> 0 bytes Manuscript/g2-dmc-tz.pdf | Bin 9012 -> 0 bytes Manuscript/h2o-dmc.pdf | Bin 7740 -> 10060 bytes Manuscript/overlap.pdf | Bin 6516 -> 5755 bytes Manuscript/rsdft-cipsi-qmc.tex | 103 +- Manuscript/x.png | Bin 19377 -> 0 bytes 8 files changed, 3141 insertions(+), 1901 deletions(-) delete mode 100644 Manuscript/f2-dmc.pdf delete mode 100644 Manuscript/g2-dmc-qz.pdf delete mode 100644 Manuscript/g2-dmc-tz.pdf delete mode 100644 Manuscript/x.png diff --git a/Data/RSDFT-CIPSI.org b/Data/RSDFT-CIPSI.org index 6ec2091..a40a729 100644 --- a/Data/RSDFT-CIPSI.org +++ b/Data/RSDFT-CIPSI.org @@ -1,4 +1,5 @@ #+TITLE: RSDFT-CIPSI +#+AUTHOR: Anthony Scemama, Emmanuel Giner, Anouar Benali, Pierre-François Loos #+HTML_HEAD: #+HTML_HEAD: @@ -7,538 +8,2166 @@ #+HTML_HEAD: #+HTML_HEAD: -Geometries are given in Angstrom. -Basis sets and pseudopotentials are given in GAMESS(US) format. -$$ -\mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3} -$$ +* Codes + - Quantum Package : https://github.com/QuantumPackage/qp2 + - RS-DFT Plug-in : https://github.com/eginer/qp_plugins_lct + - QMC=Chem : https://gitlab.com/scemama/qmcchem -* H_{2}O - Reference atomization energy : 0.371900 au -** XYZ file - Same Geometry as in doi:10.1063/1.4947093 - #+begin_example - 3 - Water from doi:10.1063/1.4947093 - O 0. 0. 0. - H -0.756950272703377558 0. -0.585882234512562827 - H 0.756950272703377558 0. -0.585882234512562827 - #+end_example - Nuclear repulsion energy : 6.983610526929691 -** Pseudopotential - #+begin_example - H GEN 0 0 - 3 - 1.00000000 1 4.47692410 - 4.47692410 3 2.97636451 - -4.32112340 2 3.01841596 +* G2 calculations - O GEN 2 1 - 3 - 6.00000000 1 9.29793903 - 55.78763416 3 8.86492204 - -38.81978498 2 8.62925665 - 1 - 38.41914135 2 8.71924452 - - #+end_example -** DONE cc-pVDZ-BFD - CLOSED: [2020-04-28 Tue 15:38] - #+begin_example - HYDROGEN - S 9 - 1 0.013000 0.000706 - 2 0.029900 -0.002119 - 3 0.068770 0.057693 - 4 0.158170 0.230695 - 5 0.363792 0.277612 - 6 0.836721 0.169833 - 7 1.924458 0.097443 - 8 4.426254 0.029966 - 9 10.180385 -0.000452 - S 1 - 1 0.170483 1.000000 - P 9 - 1 0.003000 0.001242 - 2 0.007800 -0.000913 - 3 0.020281 -0.000054 - 4 0.052730 -0.000238 - 5 0.137097 -0.011530 - 6 0.356451 -0.018235 - 7 0.926774 -0.013929 - 8 2.409612 -0.009395 - 9 6.264991 -0.000347 - - OXYGEN - S 9 - 1 0.125346 0.055741 - 2 0.268022 0.304848 - 3 0.573098 0.453752 - 4 1.225429 0.295926 - 5 2.620277 0.019567 - 6 5.602818 -0.128627 - 7 11.980245 0.012024 - 8 25.616801 0.000407 - 9 54.775216 -0.000076 - S 1 - 1 0.258551 1.000000 - P 9 - 1 0.083598 0.044958 - 2 0.167017 0.150175 - 3 0.333673 0.255999 - 4 0.666627 0.281879 - 5 1.331816 0.242835 - 6 2.660761 0.161134 - 7 5.315785 0.082308 - 8 10.620108 0.039899 - 9 21.217318 0.004679 - P 1 - 1 0.267865 1.000000 - D 1 - 1 1.232753 1.000000 - - #+end_example - 24 AOs, 23 MOs -*** HF energy: - | H2O | -16.94804007785208 | - | H | -0.4990452313322324 | - | O | -15.70594174131179 | -*** CCSD(T) dissociation energy: 0.333219 au -*** CIPSI with natural orbitals - - #+NAME:h2o-dz-bfd - | | H_{2}O | | H | | O | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+--------+-------------------+------+--------------------+-------+-------------------+--------------| - | 1.e-6 | 11 | -17.2464827355670 | 1 | -0.497462910963732 | 32 | -15.8926592152696 | 0.35889770 | - | 0.20 | 23 | -17.2454472136151 | 1 | -0.497675271883671 | 18 | -15.8906553675359 | 0.35944130 | - | 0.30 | 53 | -17.2531752249923 | 1 | -0.500020054995876 | 22 | -15.8991860505193 | 0.35394906 | - | 0.50 | 1442 | -17.2627954176401 | 1 | -0.502301769176686 | 95 | -15.9113115088349 | 0.34688037 | - | 0.75 | 3213 | -17.2608600031439 | 1 | -0.501902392897537 | 431 | -15.9125649495245 | 0.34449027 | - | 1.00 | 6743 | -17.2526327790576 | 1 | -0.500915129067989 | 571 | -15.9054097072708 | 0.34539281 | - | 1.75 | 54540 | -17.2227612803246 | 1 | -0.499556360741909 | 1064 | -15.8778827081260 | 0.34576585 | - | 2.50 | 51691 | -17.2017620477491 | 1 | -0.499220775536428 | 1879 | -15.8599672611832 | 0.34335324 | - | 3.80 | 103059 | -17.1841520428494 | 1 | -0.499087178764149 | 1846 | -15.8450343476922 | 0.34094334 | - | 5.70 | 102599 | -17.1743644569390 | 1 | -0.499054690526038 | 1944 | -15.8372541996167 | 0.33900088 | - | 8.50 | 101803 | -17.1692969615481 | 1 | -0.499047296040090 | 1943 | -15.8333886253435 | 0.33781374 | - | $\infty$ | 200521 | -17.1644196532044 | 1 | -0.49904523 | 15699 | -15.8300247094224 | 0.33630448 | - | ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 | - #+TBLFM: $8=(2.*$5+$7-$3) - - #+BEGIN_SRC gnuplot :var data=h2o-dz-bfd :output file :file h2o-dz-bfd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srPBE)-E(FCI)" - plot data u (1./$1):($3+17.164669) w p notitle , data u (1./$1):($3+17.164669) sm cs title "H_{2}O", \ - data u (1./$1):($7+2.*$5+15.83002472+2.*0.49904523) w p notitle , data u (1./$1):($7+2.*$5+15.83002472+2.*0.49904523) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-dz-bfd.png]] -*** QMC - - #+TBLFM: $11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4) - #+NAME:h2o-dz-bfd-qmc - | | H_{2}O | | | | H | | | O | | | | - | $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | | - |-------+--------+----------------+--------------+------+---------------+--------------+-------+----------------+--------------+--------------+--------------| - | 1.e-6 | 11 | -17.2535927658 | 0.0000616883 | 1 | -0.5000010174 | 0.0000172350 | 32 | -15.8925264785 | 0.0000403682 | 0.36106425 | 7.7647462e-5 | - | 0.20 | 23 | -17.2537299553 | 0.0000673868 | 1 | -0.5000031727 | 0.0000098305 | 18 | -15.8924339913 | 0.0000430385 | 0.36128962 | 8.1157691e-5 | - | 0.30 | 53 | -17.2534524288 | 0.0001389013 | 1 | -0.5000014039 | 0.0000201664 | 22 | -15.8923555444 | 0.0000469813 | 0.36109408 | 1.4937932e-4 | - | 0.50 | 1442 | -17.2539120512 | 0.0001475010 | 1 | -0.4999990746 | 0.0000135287 | 95 | -15.8932841728 | 0.0000500649 | 0.36062973 | 1.5693658e-4 | - | 0.75 | 3213 | -17.2551351593 | 0.0001757492 | 1 | -0.4999704651 | 0.0000123770 | 431 | -15.8944755650 | 0.0000643664 | 0.36071866 | 1.8798190e-4 | - | 1.00 | 6743 | -17.2566320269 | 0.0001881680 | 1 | -0.4999828909 | 0.0000123869 | 571 | -15.8966490353 | 0.0000779053 | 0.36001721 | 2.0440964e-4 | - | 1.75 | 54540 | -17.2595366309 | 0.0003193539 | 1 | -0.4999832501 | 0.0000118522 | 1064 | -15.9005460240 | 0.0000744481 | 0.35902411 | 3.2834491e-4 | - | 2.50 | 51691 | -17.2593693798 | 0.0002564347 | 1 | -0.5000182128 | 0.0000122194 | 1879 | -15.9014139890 | 0.0000803966 | 0.35791897 | 2.6929723e-4 | - | 3.80 | 103059 | -17.2586706893 | 0.0002222800 | 1 | -0.4999868144 | 0.0000178879 | 1846 | -15.9012320417 | 0.0000671972 | 0.35746502 | 2.3358899e-4 | - | 5.70 | 102599 | -17.2577349871 | 0.0002927319 | 1 | -0.5000137286 | 0.0000197492 | 1944 | -15.9008305913 | 0.0000792190 | 0.35687694 | 3.0454503e-4 | - | 8.50 | 101803 | -17.2572986405 | 0.0002283964 | 1 | -0.4999852648 | 0.0000097121 | 1943 | -15.9006922550 | 0.0000730561 | 0.35663586 | 2.4018901e-4 | - | inf | 200521 | -17.2567650693 | 0.0005779960 | 1 | -0.5000103856 | 0.0000211133 | 15699 | -15.9005181702 | 0.0000914524 | 0.35622613 | 5.8594749e-4 | - #+TBLFM: $11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4) - - #+BEGIN_SRC gnuplot :var data=h2o-dz-bfd-qmc :output file :file h2o-dz-bfd-qmc.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)" - plot data u (1./$1):($3+17.2567650693):4 w error notitle , data u (1./$1):($3+17.2567650693) sm cs title "H_{2}O", \ - data u (1./$1):($9+2.*$6+2.*.5000103856+15.9005181702):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6+2.*.5000103856+15.9005181702) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-dz-bfd-qmc.png]] - -*** ECMD - - #+NAME:h2o-dz-bfd-ecmd - | | H_{2}O | | H | | O | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+--------+----------------+------+-------------+-------+----------------+--------------| - | 1.e-6 | 11 | -16.9448707424 | 1 | -0.49904523 | 32 | -15.7028012993 | 0.24397898 | - | 0.20 | 23 | -17.2242666759 | 1 | -0.49904523 | 18 | -15.8913535806 | 0.33482264 | - | 0.30 | 53 | -17.2213647451 | 1 | -0.49904523 | 22 | -15.8860197374 | 0.33725455 | - | 0.50 | 1442 | -17.2460034776 | 1 | -0.49904523 | 95 | -15.8897226418 | 0.35819038 | - | 0.75 | 3213 | -17.2538396234 | 1 | -0.49904523 | 431 | -15.8911624468 | 0.36458672 | - | 1.00 | 6743 | -17.2445547711 | 1 | -0.49904523 | 571 | -15.8836840393 | 0.36278027 | - | 1.75 | 54540 | -17.2028094097 | 1 | -0.49904523 | 1064 | -15.8550921703 | 0.34962678 | - | 2.50 | 51691 | -17.1821264648 | 1 | -0.49904523 | 1879 | -15.8417340743 | 0.34230193 | - | 3.80 | 103059 | -17.1707019945 | 1 | -0.49904523 | 1846 | -15.8339576594 | 0.33865388 | - | 5.70 | 102599 | -17.1663719591 | 1 | -0.49904523 | 1944 | -15.8311365603 | 0.33714494 | - | 8.50 | 101803 | -17.1648836325 | 1 | -0.49904523 | 1943 | -15.8300240953 | 0.33676908 | - | $\infty$ | 200521 | -17.1644196534 | 1 | -0.49904523 | 15699 | -15.8301288718 | 0.33620032 | - | ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 | - #+TBLFM: $8=(2.*$5+$7-$3) - - #+BEGIN_SRC gnuplot :var data=h2o-dz-bfd-ecmd :output file :file h2o-dz-bfd-ecmd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(ECMD)" - plot data u (1./$1):($3+17.164669) w p notitle , data u (1./$1):($3+17.164669) sm cs title "H_{2}O", \ - data u (1./$1):($7+2.*$5+2.*0.49904523+15.83002472) w p notitle , data u (1./$1):($7+2.*$5+2.*0.49904523+15.83002472) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-dz-bfd-ecmd.png]] - -** DONE cc-pVTZ-BFD - #+begin_example - HYDROGEN - S 9 - 1 0.013000 0.000706 - 2 0.029900 -0.002119 - 3 0.068770 0.057693 - 4 0.158170 0.230695 - 5 0.363792 0.277612 - 6 0.836721 0.169833 - 7 1.924458 0.097443 - 8 4.426254 0.029966 - 9 10.180385 -0.000452 - S 1 - 1 0.170654 1.000000 - P 9 - 1 0.003000 0.001242 - 2 0.007800 -0.000913 - 3 0.020281 -0.000054 - 4 0.052730 -0.000238 - 5 0.137097 -0.011530 - 6 0.356451 -0.018235 - 7 0.926774 -0.013929 - 8 2.409612 -0.009395 - 9 6.264991 -0.000347 - P 1 - 1 0.495357 1.000000 - D 1 - 1 0.955745 1.000000 - - OXYGEN - S 9 - 1 0.125346 0.055741 - 2 0.268022 0.304848 - 3 0.573098 0.453752 - 4 1.225429 0.295926 - 5 2.620277 0.019567 - 6 5.602818 -0.128627 - 7 11.980245 0.012024 - 8 25.616801 0.000407 - 9 54.775216 -0.000076 - S 1 - 1 1.686633 1.000000 - S 1 - 1 0.237997 1.000000 - P 9 - 1 0.083598 0.044958 - 2 0.167017 0.150175 - 3 0.333673 0.255999 - 4 0.666627 0.281879 - 5 1.331816 0.242835 - 6 2.660761 0.161134 - 7 5.315785 0.082308 - 8 10.620108 0.039899 - 9 21.217318 0.004679 - P 1 - 1 0.184696 1.000000 - P 1 - 1 0.600621 1.000000 - D 1 - 1 0.669340 1.000000 - D 1 - 1 2.404278 1.000000 - F 1 - 1 1.423104 1.000000 - - #+end_example - 62 AOs, 55 MOs -*** HF energy: - | H2O | -16.95323238971265 | - | H | -0.4990429174703885 | - | O | -15.70800126366209 | -*** CCSD(T) dissociation energy: 0.359559 au -*** CIPSI with natural orbitals - - #+NAME: h2o-tz-bfd - | | H_{2}O | | H | | O | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+---------+-------------------+------+--------------------+--------+-------------------+--------------| - | 1.e-6 | 23 | -17.2523870798208 | 1 | -0.497455949623173 | 56 | -15.8943418199011 | 0.36313336 | - | 0.20 | 23 | -17.2517850749956 | 1 | -0.497667829593971 | 44 | -15.8925846521328 | 0.36386476 | - | 0.30 | 219 | -17.2602989385967 | 1 | -0.500012863167701 | 44 | -15.9011337704962 | 0.35913944 | - | 0.50 | 1699 | -17.2712812851578 | 1 | -0.502296128041502 | 387 | -15.9149780380730 | 0.35171099 | - | 0.75 | 13362 | -17.2742507881653 | 1 | -0.501898409513286 | 1133 | -15.9199259292212 | 0.35052804 | - | 1.00 | 25673 | -17.2705814448750 | 1 | -0.500911996264451 | 2291 | -15.9169272791252 | 0.35183017 | - | 1.75 | 207475 | -17.2550176120029 | 1 | -0.499553910797633 | 9594 | -15.9020240076499 | 0.35388578 | - | 2.50 | 858123 | -17.2461435031256 | 1 | -0.499218425280479 | 21911 | -15.8938546433323 | 0.35385201 | - | 3.80 | 1621513 | -17.2393621693893 | 1 | -0.499084857864629 | 18329 | -15.8877260665965 | 0.35346639 | - | 5.70 | 1629655 | -17.2358436456985 | 1 | -0.499052375301986 | 21941 | -15.8850092841849 | 0.35272961 | - | 8.50 | 1643301 | -17.2339427191574 | 1 | -0.499044981913016 | 42217 | -15.8838759830564 | 0.35197677 | - | $\infty$ | 1631982 | -17.2316182510754 | 1 | -0.499042917477163 | 282793 | -15.8825637842011 | 0.35096863 | - | ExFCI | | -17.23217115 | | -0.499042917477163 | | -15.88257866 | 0.35150666 | - #+TBLFM: $8=(2.*$5+$7-$3) - - #+BEGIN_SRC gnuplot :var data=h2o-tz-bfd :output file :file h2o-tz-bfd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srPBE)-E(FCI)" - plot data u (1./$1):($3+17.23217115) w p notitle , data u (1./$1):($3+17.23217115) sm cs title "H_{2}O", \ - data u (1./$1):($7+2.*$5+15.88257866+2.*0.499042917477163) w p notitle , data u (1./$1):($7+2.*$5+15.88257866+2.*0.499042917477163) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-tz-bfd.png]] -*** QMC - - #+NAME:h2o-tz-bfd-qmc - | | H_{2}O | | | | H | | | O | | | | - | $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | | - |-------+---------+----------------+--------------+------+---------------+--------------+-------+----------------+--------------+--------------+--------------| - | 1.e-6 | 23 | -17.2567442368 | 0.0000674814 | 1 | -0.4999898051 | 0.0000065175 | 32 | -15.8930902787 | 0.0000578329 | 0.36367435 | 8.9349534e-5 | - | 0.20 | 23 | -17.2567293499 | 0.0000806448 | 1 | -0.5000210771 | 0.0000097491 | 18 | -15.8930200016 | 0.0000473829 | 0.36366719 | 9.4545295e-5 | - | 0.30 | 219 | -17.2537172349 | 0.0005108024 | 1 | -0.4999868887 | 0.0000149003 | 22 | -15.8928444962 | 0.0000484284 | 0.36089896 | 5.1352550e-4 | - | 0.50 | 1699 | -17.2577489156 | 0.0001590032 | 1 | -0.4999987389 | 0.0000138110 | 95 | -15.8933526777 | 0.0001305214 | 0.36439876 | 2.0663819e-4 | - | 0.75 | 13362 | -17.2583975528 | 0.0002828675 | 1 | -0.5000191125 | 0.0000109315 | 431 | -15.8962312871 | 0.0000796553 | 0.36212804 | 2.9427536e-4 | - | 1.00 | 25673 | -17.2609826285 | 0.0002158278 | 1 | -0.4999862089 | 0.0000119766 | 571 | -15.8985297947 | 0.0000845907 | 0.36248042 | 2.3243086e-4 | - | 1.75 | 207475 | -17.2635480054 | 0.0001864936 | 1 | -0.4999666515 | 0.0000131903 | 1064 | -15.9030314207 | 0.0000811325 | 0.36058328 | 2.0423103e-4 | - | 2.50 | 858123 | -17.2643468817 | 0.0003484087 | 1 | -0.4999801617 | 0.0000094324 | 1879 | -15.9044556541 | 0.0000797733 | 0.35993090 | 3.5767351e-4 | - | 3.80 | 1621513 | -17.2636697373 | 0.0002950991 | 1 | -0.5000085861 | 0.0000085475 | 1846 | -15.9046408769 | 0.0000732723 | 0.35901169 | 3.0429990e-4 | - | 5.70 | 1629655 | -17.2631675892 | 0.0003358884 | 1 | -0.5000055184 | 0.0000147803 | 1944 | -15.9042738928 | 0.0000731262 | 0.35888266 | 3.4439131e-4 | - | 8.50 | 1643301 | -17.2632963114 | 0.0003799317 | 1 | -0.5000010336 | 0.0000123807 | 1943 | -15.9044520693 | 0.0000761691 | 0.35884217 | 3.8788709e-4 | - | inf | 1631982 | -17.2638832283 | 0.0002702253 | 1 | -0.4999916320 | 0.0000135918 | 15699 | -15.9039263267 | 0.0000874602 | 0.35997364 | 2.8467609e-4 | - #+TBLFM: |$11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4) - - #+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-qmc :output file :file h2o-tz-bfd-qmc.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)" - plot data u (1./$1):($3+17.2639511202):4 w error notitle , data u (1./$1):($3+17.2639511202) sm cs title "H_{2}O", \ - data u (1./$1):($9+2.*$6+2.*.4999916320+15.9039263267):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6+2.*.4999916320+15.9039263267) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-tz-bfd-qmc.png]] - -*** ECMD - - #+NAME:h2o-tz-bfd-ecmd - | | H_{2}O | | H | | O | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+---------+----------------+------+---------------+--------+----------------+--------------| - | 1.e-6 | 23 | -16.9474227226 | 1 | -0.4990429175 | 56 | -15.7018131902 | 0.24752370 | - | 0.20 | 23 | -17.2261065833 | 1 | -0.4990429175 | 44 | -15.8890274854 | 0.33899326 | - | 0.30 | 219 | -17.2347208976 | 1 | -0.4990429175 | 44 | -15.8852236174 | 0.35141145 | - | 0.50 | 1699 | -17.2565233809 | 1 | -0.4990429175 | 387 | -15.8977227918 | 0.36071475 | - | 0.75 | 13362 | -17.2763408603 | 1 | -0.4990429175 | 1133 | -15.9062325977 | 0.37202243 | - | 1.00 | 25673 | -17.2765522162 | 1 | -0.4990429175 | 2291 | -15.9076662553 | 0.37080013 | - | 1.75 | 207475 | -17.2553166617 | 1 | -0.4990429175 | 9594 | -15.8963737107 | 0.36085712 | - | 2.50 | 858123 | -17.2436535008 | 1 | -0.4990429175 | 21911 | -15.8895990392 | 0.35596863 | - | 3.80 | 1621513 | -17.2363656023 | 1 | -0.4990429175 | 18329 | -15.8850079618 | 0.35327181 | - | 5.70 | 1629655 | -17.2333460576 | 1 | -0.4990429175 | 21941 | -15.8832438185 | 0.35201640 | - | 8.50 | 1643301 | -17.2322131312 | 1 | -0.4990429175 | 42217 | -15.8827440572 | 0.35138324 | - | $\infty$ | 1631982 | -17.2316182511 | 1 | -0.4990429175 | 282793 | -15.8825637842 | 0.35096863 | - | ExFCI | | -17.23217115 | | -0.4990429175 | | -15.88257866 | 0.35150666 | - #+TBLFM: $8=(2.*$5+$7-$3) - - #+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-ecmd :output file :file h2o-tz-bfd-ecmd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(ECMD)" - plot data u (1./$1):($3+17.23217115) w p notitle , data u (1./$1):($3+17.23217115) sm cs title "H_{2}O", \ - data u (1./$1):($7+2.*$5+2.*0.4990429175+15.88257866) w p notitle , data u (1./$1):($7+2.*$5+2.*0.4990429175+15.88257866) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-tz-bfd-ecmd.png]] - -*** Analyzis of coefficients - - #+BEGIN_SRC R :results output file graphics :file "./coefs-h2o.png" :exports results :width 1000 :height 600 - coefs <- list() - mus = c("1.e-6", "0.20", "0.30", "0.50", "0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50") - for (mu in mus) { - filename = paste0("/dev/shm/tmp/Anouar/H2O/dz_bfd/h2o_dz_bfd_", mu,"/determinants/psi_coef.gz") - coefs[[mu]] <- sort(abs(read.table(filename,skip=2)$V1), decreasing=TRUE)[1:100000] - } - coefs_df <- as.data.frame(do.call(cbind, coefs)) - plot(coefs_df[,"0.50"],log="xy",type="n",xlab="Determinant",ylab="|C_i|") - i <- 1 - colors = topo.colors(length(mus)) - for (mu in mus) { - lines(coefs_df[,mu],type="l",col=colors[i],title=mu) - i <- i+1 - } - #+END_SRC - -** TODO cc-pVQZ-BFD - #+begin_example - HYDROGEN - S 9 - 1 0.013000 0.000706 - 2 0.029900 -0.002119 - 3 0.068770 0.057693 - 4 0.158170 0.230695 - 5 0.363792 0.277612 - 6 0.836721 0.169833 - 7 1.924458 0.097443 - 8 4.426254 0.029966 - 9 10.180385 -0.000452 - S 1 - 1 0.120599 1.000000 - S 1 - 1 0.404783 1.000000 - S 1 - 1 0.715129 1.000000 - P 9 - 1 0.003000 0.001242 - 2 0.007800 -0.000913 - 3 0.020281 -0.000054 - 4 0.052730 -0.000238 - 5 0.137097 -0.011530 - 6 0.356451 -0.018235 - 7 0.926774 -0.013929 - 8 2.409612 -0.009395 - 9 6.264991 -0.000347 - P 1 - 1 0.774536 1.000000 - P 1 - 1 0.263038 1.000000 - D 1 - 1 2.315883 1.000000 - D 1 - 1 0.636656 1.000000 - F 1 - 1 1.130819 1.000000 - - OXYGEN - S 9 - 1 0.125346 0.055741 - 2 0.268022 0.304848 - 3 0.573098 0.453752 - 4 1.225429 0.295926 - 5 2.620277 0.019567 - 6 5.602818 -0.128627 - 7 11.980245 0.012024 - 8 25.616801 0.000407 - 9 54.775216 -0.000076 - S 1 - 1 0.224380 1.000000 - S 1 - 1 0.843157 1.000000 - S 1 - 1 1.351771 1.000000 - P 9 - 1 0.083598 0.044958 - 2 0.167017 0.150175 - 3 0.333673 0.255999 - 4 0.666627 0.281879 - 5 1.331816 0.242835 - 6 2.660761 0.161134 - 7 5.315785 0.082308 - 8 10.620108 0.039899 - 9 21.217318 0.004679 - P 1 - 1 0.148562 1.000000 - P 1 - 1 0.452364 1.000000 - P 1 - 1 1.106737 1.000000 - D 1 - 1 0.455711 1.000000 - D 1 - 1 1.344331 1.000000 - D 1 - 1 4.008867 1.000000 - F 1 - 1 0.876289 1.000000 - F 1 - 1 2.763115 1.000000 - G 1 - 1 1.759081 1.000000 - - #+end_example - 139 AOs, 114 MOs -*** HF energy: - | H2O | -16.95323238971265 | - | H | -0.4999159485752356 | - | O | -15.70838239857190 | -*** CCSD(T) dissociation energy: ??? au -*** CIPSI with natural orbitals - - #+NAME:h2o-qz-bfd - | | H_{2}O | | H | | O | | | | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | | | | - |-------+---------+-------------------+------+--------------------+---------+-------------------+--------------+---+---+---| - | 1.e-6 | 23 | -17.2550713148646 | 1 | -0.498770397586525 | 41 | -15.8945440099478 | 0.36298651 | | | | - | 0.20 | 23 | -17.2544983309796 | 1 | -0.498943556678728 | 39 | -15.8927491298105 | 0.36386209 | | | | - | 0.30 | 214 | -17.2631125033426 | 1 | -0.501238867081562 | 88 | -15.9015447645282 | 0.35909000 | | | | - | 0.50 | 3355 | -17.2753425267816 | 1 | -0.503289490954576 | 369 | -15.9156299499914 | 0.35313359 | | | | - | 0.75 | 24685 | -17.2791002023973 | 1 | -0.502729685060127 | 2152 | -15.9216014051348 | 0.35203943 | | | | - | 1.00 | 51016 | -17.2763349199718 | 1 | -0.501722057158799 | 4324 | -15.9193017992612 | 0.35358901 | | | | - | 1.75 | 832153 | -17.2646439398390 | 1 | -0.500400995599045 | 14431 | -15.9068519442068 | 0.35699000 | | | | - | 2.50 | 1657867 | -17.2591970797300 | 1 | -0.500081369220756 | 30186 | -15.9011704544825 | 0.35786389 | | | | - | 3.80 | 3393009 | -17.2568806209183 | 1 | -0.499955311987831 | 94180 | -15.8985952759131 | 0.35837472 | | | | - | 5.70 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884974 | | | | - | 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | | - | $\infty$ | 6555322 | -17.2555127230293 | 1 | -0.499915948575730 | 1614219 | -15.8976190012628 | 0.35806182 | | | | - | ExFCI | | -17.25606450 | | -0.499915948575730 | | -15.89763971 | 0.35859289 | | | | - #+TBLFM: $8=(2.*$5+$7-$3) - - #+BEGIN_SRC gnuplot :var data=h2o-qz-bfd :output file :file h2o-qz-bfd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srPBE)-E(FCI)" - - plot data u (1./$1):($3+17.25606450) w p notitle , data u (1./$1):($3+17.25606450) sm cs title "H_{2}O", \ - data u (1./$1):($7+2.*$5+2.*0.499915948575730+15.89763971) w p notitle , data u (1./$1):($7+2.*$5+2.*0.499915948575730+15.89763971) sm cs title "O" - #+END_SRC - - #+RESULTS: - [[file:h2o-qz-bfd.png]] - -* G2 Determinant localization approximation J. Chem. Phys. 151, 134105 (2019); https://doi.org/10.1063/1.5119729 - Unrestricted DFT / CCSD(T) + Unrestricted DFT and CCSD(T), Restricted RS-DFT for CIPSI and QMC calculations + + Time-step = 0.0005 bohr^{-1} for all QMC calculations. + +** Geometries + Geometries are given in Angstrom, and taken from the NIST + "Computational Chemistry Comparison and Benchmark DataBase" +*** BeH + #+begin_example +2 +BeH Mult: 2 symmetry: 5 +Be 0.0 0.0 0.0 +H 0.0 0.0 1.3426 + #+end_example -** Python functions to compute MAD +*** Be + #+begin_example +1 +Be Mult: 1 symmetry: 4 +Be 0.0 0.0 0.0 + #+end_example + +*** C2H2 + #+begin_example +4 +C2H2 Mult: 1 symmetry: 14 +C 0.0 0.0 0.6013 +C 0.0 0.0 -0.6013 +H 0.0 0.0 1.6644 +H 0.0 0.0 -1.6644 + #+end_example + +*** C2H4 + #+begin_example +6 +C2H4 Mult: 1 symmetry: 16 +C 0.0 0.0 0.6695 +C 0.0 0.0 -0.6695 +H 0.0 0.9289 1.2321 +H 0.0 -0.9289 1.2321 +H 0.0 0.9289 -1.2321 +H 0.0 -0.9289 -1.2321 + #+end_example + +*** C2H6 + #+begin_example +8 +C2H6 Mult: 1 symmetry: 18 +C 0.0 0.0 0.768 +C 0.0 0.0 -0.768 +H -1.0192 0.0 1.1573 +H 0.5096 0.8826 1.1573 +H 0.5096 -0.8826 1.1573 +H 1.0192 0.0 -1.1573 +H -0.5096 -0.8826 -1.1573 +H -0.5096 0.8826 -1.1573 + #+end_example + +*** CH2_1A1 + #+begin_example +3 +CH2_1A1 Mult: 1 symmetry: 8 +C 0.0 0.0 0.1734 +H 0.0 0.8623 -0.5202 +H 0.0 -0.8623 -0.5202 + #+end_example + +*** CH2_3B1 + #+begin_example +3 +CH2_3B1 Mult: 3 symmetry: 8 +C 0.0 0.0 0.1027 +H 0.0 1.0042 -0.3081 +H 0.0 -1.0042 -0.3081 + #+end_example + +*** CH3Cl + #+begin_example +5 +CH3Cl Mult: 1 symmetry: 26 +C 0.0 0.0 0.0 +Cl 0.0 0.0 1.781 +H 1.0424 0.0 -0.3901 +H -0.5212 0.9027 -0.3901 +H -0.5212 -0.9027 -0.3901 + #+end_example + +*** CH3 + #+begin_example +4 +CH3 Mult: 2 symmetry: 9 +C 0.0 0.0 0.0 +H 1.079 0.0 0.0 +H -0.5395 -0.9344 0.0 +H -0.5395 0.9344 0.0 + #+end_example + +*** CH4 + #+begin_example +5 +CH4 Mult: 1 symmetry: 10 +C 0.0 0.0 0.0 +H 0.6276 0.6276 0.6276 +H 0.6276 -0.6276 -0.6276 +H -0.6276 0.6276 -0.6276 +H -0.6276 -0.6276 0.6276 + #+end_example + +*** CH + #+begin_example +2 +CH Mult: 2 symmetry: 7 +C 0.0 0.0 0.0 +H 0.0 0.0 1.1199 + #+end_example + +*** Cl2 + #+begin_example +2 +Cl2 Mult: 1 symmetry: 34 +Cl 0.0 0.0 0.0 +Cl 0.0 0.0 1.9879 + #+end_example + +*** ClF + #+begin_example +2 +ClF Mult: 1 symmetry: 26 +Cl 0.0 0.0 1.6283 +F 0.0 0.0 0.0 + #+end_example + +*** ClO + #+begin_example +2 +ClO Mult: 2 symmetry: 25 +Cl 0.0 0.0 1.5696 +O 0.0 0.0 0.0 + #+end_example + +*** Cl + #+begin_example +1 +Cl Mult: 2 symmetry: 17 +Cl 0.0 0.0 0.0 + #+end_example + +*** CN + #+begin_example +2 +CN Mult: 2 symmetry: 13 +C 0.0 0.0 0.0 +N 0.0 0.0 1.1718 + #+end_example + +*** CO2 + #+begin_example +3 +CO2 Mult: 1 symmetry: 22 +C 0.0 0.0 0.0 +O 0.0 0.0 1.1621 +O 0.0 0.0 -1.1621 + #+end_example + +*** CO + #+begin_example +2 +CO Mult: 1 symmetry: 14 +C 0.0 0.0 0.0 +O 0.0 0.0 1.1282 + #+end_example + +*** CS + #+begin_example +2 +CS Mult: 1 symmetry: 22 +C 0.0 0.0 0.0 +S 0.0 0.0 1.5349 + #+end_example + +*** C + #+begin_example +1 +C Mult: 3 symmetry: 6 +C 0.0 0.0 0.0 + #+end_example + +*** F2 + #+begin_example +2 +F2 Mult: 1 symmetry: 18 +F 0.0 0.0 0.0 +F 0.0 0.0 1.4119 + #+end_example + +*** F + #+begin_example +1 +F Mult: 2 symmetry: 9 +F 0.0 0.0 0.0 + #+end_example + +*** H2CO + #+begin_example +4 +H2CO Mult: 1 symmetry: 16 +C 0.0 0.0 0.0 +H 0.0 0.9429 -0.5876 +H 0.0 -0.9429 -0.5876 +O 0.0 0.0 1.205 + #+end_example + +*** H2O2 + #+begin_example +4 +H2O2 Mult: 1 symmetry: 18 +H 0.819 0.817 0.422 +H -0.819 -0.817 0.422 +O 0.0 0.7375 -0.0528 +O 0.0 -0.7375 -0.0528 + #+end_example + +*** H2O + #+begin_example +3 +H2O Mult: 1 symmetry: 10 +H 0.0 0.7572 -0.4692 +H 0.0 -0.7572 -0.4692 +O 0.0 0.0 0.1173 + #+end_example + +*** H2S + #+begin_example +3 +H2S Mult: 1 symmetry: 18 +H 0.0 0.9569 0.9208 +H 0.0 -0.9569 0.9208 +S 0.0 0.0 0.0 + #+end_example + +*** H3COH + #+begin_example +6 +H3COH Mult: 1 symmetry: 18 +C -0.0503 0.6685 0.0 +H -1.0807 1.0417 0.0 +H 0.465 1.0417 0.8924 +H 0.465 1.0417 -0.8924 +H 0.8544 -1.0677 0.0 +O -0.0503 -0.7585 0.0 + #+end_example + +*** H3CSH + #+begin_example +6 +H3CSH Mult: 1 symmetry: 26 +C -0.85 -0.0344 -0.2 +H 1.4219 0.5781 0.425 +H -0.9406 0.8688 -0.8219 +H -1.4219 -0.8688 -0.6469 +H -1.2031 0.1656 0.8219 +S 0.9 -0.5125 -0.1219 + #+end_example + +*** HCl + #+begin_example +2 +HCl Mult: 1 symmetry: 18 +Cl 0.0 0.0 0.0 +H 0.0 0.0 1.2746 + #+end_example + +*** HCN + #+begin_example +3 +HCN Mult: 1 symmetry: 14 +C 0.0 0.0 0.0 +H 0.0 0.0 1.064 +N 0.0 0.0 -1.156 + #+end_example + +*** HCO + #+begin_example +3 +HCO Mult: 2 symmetry: 15 +C 0.0 0.0 0.0 +H 1.08 0.0 0.0 +O -0.5899 1.0427 0.0 + #+end_example + +*** HF + #+begin_example +2 +HF Mult: 1 symmetry: 10 +F 0.0 0.0 0.0 +H 0.0 0.0 0.9168 + #+end_example + +*** HOCl + #+begin_example +3 +HOCl Mult: 1 symmetry: 26 +Cl 0.0362 -0.5927 0.0 +H -0.9048 1.3042 0.0 +O 0.0362 1.0964 0.0 + #+end_example + +*** H + #+begin_example +1 +H Mult: 2 symmetry: 1 +H 0.0 0.0 0.0 + #+end_example + +*** Li2 + #+begin_example +2 +Li2 Mult: 1 symmetry: 6 +Li 0.0 0.0 0.0 +Li 0.0 0.0 2.673 + #+end_example + +*** LiF + #+begin_example +2 +LiF Mult: 1 symmetry: 12 +F 0.0 0.0 0.0 +Li 0.0 0.0 1.5639 + #+end_example + +*** LiH + #+begin_example +2 +LiH Mult: 1 symmetry: 4 +H 0.0 0.0 1.5949 +Li 0.0 0.0 0.0 + #+end_example + +*** Li + #+begin_example +1 +Li Mult: 2 symmetry: 3 +Li 0.0 0.0 0.0 + #+end_example + +*** N2H4 + #+begin_example +6 +N2H4 Mult: 1 symmetry: 18 +H -0.447 1.0031 0.7562 +H 0.447 -1.0031 0.7562 +H 0.9663 1.0031 0.0301 +H -0.9663 -1.0031 0.0301 +N 0.0 0.723 -0.1123 +N 0.0 -0.723 -0.1123 + #+end_example + +*** N2 + #+begin_example +2 +N2 Mult: 1 symmetry: 14 +N 0.0 0.0 0.5488 +N 0.0 0.0 -0.5488 + #+end_example + +*** Na2 + #+begin_example +2 +Na2 Mult: 1 symmetry: 22 +Na 0.0 0.0 0.0 +Na 0.0 0.0 3.0789 + #+end_example + +*** NaCl + #+begin_example +2 +NaCl Mult: 1 symmetry: 28 +Cl 0.0 0.0 2.3608 +Na 0.0 0.0 0.0 + #+end_example + +*** Na + #+begin_example +1 +Na Mult: 2 symmetry: 11 +Na 0.0 0.0 0.0 + #+end_example + +*** NH2 + #+begin_example +3 +NH2 Mult: 2 symmetry: 9 +H 0.0 0.8036 0.6347 +H 0.0 -0.8036 0.6347 +N 0.0 0.0 0.0 + #+end_example + +*** NH3 + #+begin_example +4 +NH3 Mult: 1 symmetry: 10 +H 0.0 -0.9377 -0.3816 +H 0.8121 0.4689 -0.3816 +H -0.8121 0.4689 -0.3816 +N 0.0 0.0 0.0 + #+end_example + +*** NH + #+begin_example +2 +NH Mult: 3 symmetry: 8 +H 0.0 0.0 1.0362 +N 0.0 0.0 0.0 + #+end_example + +*** NO + #+begin_example +2 +NO Mult: 2 symmetry: 15 +N 0.0 0.0 1.1508 +O 0.0 0.0 0.0 + #+end_example + +*** N + #+begin_example +1 +N Mult: 4 symmetry: 7 +N 0.0 0.0 0.0 + #+end_example + +*** O2 + #+begin_example +2 +O2 Mult: 3 symmetry: 16 +O 0.0 0.0 0.0 +O 0.0 0.0 1.2075 + #+end_example + +*** OH + #+begin_example +2 +OH Mult: 2 symmetry: 9 +H 0.0 0.0 0.9697 +O 0.0 0.0 0.0 + #+end_example + +*** O + #+begin_example +1 +O Mult: 3 symmetry: 8 +O 0.0 0.0 0.0 + #+end_example + +*** P2 + #+begin_example +2 +P2 Mult: 1 symmetry: 30 +P 0.0 0.0 0.0 +P 0.0 0.0 1.8934 + #+end_example + +*** PH2 + #+begin_example +3 +PH2 Mult: 2 symmetry: 17 +H 0.0 1.0229 0.9964 +H 0.0 -1.0229 0.9964 +P 0.0 0.0 0.0 + #+end_example + +*** PH3 + #+begin_example +4 +PH3 Mult: 1 symmetry: 18 +H 0.0 -1.1932 -0.7717 +H 1.0333 0.5966 -0.7717 +H -1.0333 0.5966 -0.7717 +P 0.0 0.0 0.0 + #+end_example + +*** P + #+begin_example +1 +P Mult: 4 +P 0.0 0.0 0.0 + #+end_example + +*** S2 + #+begin_example +2 +S2 Mult: 3 +S 0.0 0.0 0.0 +S 0.0 0.0 1.8892 + #+end_example + +*** Si2H6 + #+begin_example +8 +Si2H6 Mult: 1 +H 0.0 1.3865 1.6483 +H -1.2008 -0.6933 1.6483 +H 1.2008 -0.6933 1.6483 +H 0.0 -1.3865 -1.6483 +H -1.2008 0.6933 -1.6483 +H 1.2008 0.6933 -1.6483 +Si 0.0 0.0 1.16 +Si 0.0 0.0 -1.16 + #+end_example + +*** Si2 + #+begin_example +2 +Si2 Mult: 3 +Si 0.0 0.0 0.0 +Si 0.0 0.0 2.246 + #+end_example + +*** SiH2_1A1 + #+begin_example +3 +SiH2_1A1 Mult: 1 +H 0.0 0.0 -1.5141 +H 0.0 1.5132 0.0528 +Si 0.0 0.0 0.0 + #+end_example + +*** SiH2_3B1 + #+begin_example +3 +SiH2_3B1 Mult: 3 +H 0.0 1.273174 -0.665412 +H 0.0 -1.273174 -0.665412 +Si 0.0 0.0 0.095059 + #+end_example + +*** SiH3 + #+begin_example +4 +SiH3 Mult: 2 +H 0.0 1.3928 -0.382 +H 1.2062 -0.6964 -0.382 +H -1.2062 -0.6964 -0.382 +Si 0.0 0.0 0.0819 + #+end_example + +*** SiH4 + #+begin_example +5 +SiH4 Mult: 1 +H 0.8544 0.8544 0.8544 +H -0.8544 -0.8544 0.8544 +H -0.8544 0.8544 -0.8544 +H 0.8544 -0.8544 -0.8544 +Si 0.0 0.0 0.0 + #+end_example + +*** SiO + #+begin_example +2 +SiO Mult: 1 +O 0.0 0.0 1.5097 +Si 0.0 0.0 0.0 + #+end_example + +*** Si + #+begin_example +1 +Si Mult: 3 +Si 0.0 0.0 0.0 + #+end_example + +*** SO2 + #+begin_example +3 +SO2 Mult: 1 +O 0.0 1.2371 0.7215 +O 0.0 -1.2371 0.7215 +S 0.0 0.0 0.0 + #+end_example + +*** SO + #+begin_example +2 +SO Mult: 3 +O 0.0 0.0 1.4811 +S 0.0 0.0 0.0 + #+end_example + +*** S + #+begin_example +1 +S Mult: 3 +S 0.0 0.0 0.0 + #+end_example + + + #+begin_src shell :results output +for i in ~/G2/XYZ/*.xyz +do + printf "*** $(basename $i)\n#+begin_example\n$(cat $i)\n#+end_example\n\n" +done + #+end_src + +** Basis sets + Taken from http://www.burkatzki.com/pseudos/index.2.html +*** VDZ-BFD +**** H + #+begin_example + HYDROGEN + S 9 + 1 0.013000 0.000706 + 2 0.029900 -0.002119 + 3 0.068770 0.057693 + 4 0.158170 0.230695 + 5 0.363792 0.277612 + 6 0.836721 0.169833 + 7 1.924458 0.097443 + 8 4.426254 0.029966 + 9 10.180385 -0.000452 + S 1 + 1 0.170483 1.000000 + P 9 + 1 0.003000 0.001242 + 2 0.007800 -0.000913 + 3 0.020281 -0.000054 + 4 0.052730 -0.000238 + 5 0.137097 -0.011530 + 6 0.356451 -0.018235 + 7 0.926774 -0.013929 + 8 2.409612 -0.009395 + 9 6.264991 -0.000347 + #+end_example +**** Li + #+begin_example + LITHIUM + S 9 + 1 0.010125 0.007841 + 2 0.023437 0.258118 + 3 0.054251 0.423307 + 4 0.125581 0.167825 + 5 0.290697 -0.068332 + 6 0.672909 -0.119269 + 7 1.557659 0.007736 + 8 3.605689 0.003630 + 9 8.346494 -0.000646 + S 1 + 1 0.103721 1.000000 + P 9 + 1 0.018300 -0.005906 + 2 0.031699 -0.031422 + 3 0.054908 -0.043628 + 4 0.095111 -0.016781 + 5 0.164751 -0.078594 + 6 0.285379 0.015562 + 7 0.494330 -0.030830 + 8 0.856273 0.006185 + 9 1.483225 -0.008621 + P 1 + 1 0.070391 1.000000 + D 1 + 1 0.110720 1.000000 + #+end_example +**** Be + #+begin_example + BERYLLIUM + S 9 + 1 0.030068 0.025105 + 2 0.054002 0.178890 + 3 0.096986 0.263939 + 4 0.174186 0.435946 + 5 0.312836 -0.008188 + 6 0.561850 0.049509 + 7 1.009077 -0.114576 + 8 1.812290 -0.067207 + 9 3.254852 0.017250 + S 1 + 1 0.239392 1.000000 + P 9 + 1 0.015064 0.735052 + 2 0.028584 -0.476214 + 3 0.054236 0.564806 + 4 0.102911 -0.108575 + 5 0.195269 0.233862 + 6 0.370513 -0.009003 + 7 0.703030 0.067510 + 8 1.333967 -0.002868 + 9 2.531139 0.017869 + P 1 + 1 0.222969 1.000000 + D 1 + 1 0.217340 1.000000 + #+end_example +**** C + #+begin_example + CARBON + S 9 + 1 0.051344 0.013991 + 2 0.102619 0.169852 + 3 0.205100 0.397529 + 4 0.409924 0.380369 + 5 0.819297 0.180113 + 6 1.637494 -0.033512 + 7 3.272791 -0.121499 + 8 6.541187 0.015176 + 9 13.073594 -0.000705 + S 1 + 1 0.127852 1.000000 + P 9 + 1 0.029281 0.001787 + 2 0.058547 0.050426 + 3 0.117063 0.191634 + 4 0.234064 0.302667 + 5 0.468003 0.289868 + 6 0.935757 0.210979 + 7 1.871016 0.112024 + 8 3.741035 0.054425 + 9 7.480076 0.021931 + P 1 + 1 0.149161 1.000000 + D 1 + 1 0.561160 1.000000 + #+end_example + +**** N + #+begin_example + NITROGEN + S 9 + 1 0.098869 0.067266 + 2 0.211443 0.334290 + 3 0.452197 0.454257 + 4 0.967080 0.267861 + 5 2.068221 0.000248 + 6 4.423150 -0.132606 + 7 9.459462 0.014437 + 8 20.230246 0.000359 + 9 43.264919 -0.000094 + S 1 + 1 0.175123 1.000000 + P 9 + 1 0.073234 0.035758 + 2 0.145867 0.153945 + 3 0.290535 0.277656 + 4 0.578683 0.297676 + 5 1.152612 0.234403 + 6 2.295756 0.140321 + 7 4.572652 0.067219 + 8 9.107739 0.031594 + 9 18.140657 0.003301 + P 1 + 1 0.223042 1.000000 + D 1 + 1 0.832058 1.000000 + #+end_example +**** O + #+begin_example + OXYGEN + S 9 + 1 0.125346 0.055741 + 2 0.268022 0.304848 + 3 0.573098 0.453752 + 4 1.225429 0.295926 + 5 2.620277 0.019567 + 6 5.602818 -0.128627 + 7 11.980245 0.012024 + 8 25.616801 0.000407 + 9 54.775216 -0.000076 + S 1 + 1 0.258551 1.000000 + P 9 + 1 0.083598 0.044958 + 2 0.167017 0.150175 + 3 0.333673 0.255999 + 4 0.666627 0.281879 + 5 1.331816 0.242835 + 6 2.660761 0.161134 + 7 5.315785 0.082308 + 8 10.620108 0.039899 + 9 21.217318 0.004679 + P 1 + 1 0.267865 1.000000 + D 1 + 1 1.232753 1.000000 + #+end_example + +**** F + #+begin_example + FLUORINE + S 9 + 1 0.172723 0.070240 + 2 0.364875 0.311088 + 3 0.770795 0.444675 + 4 1.628295 0.287011 + 5 3.439757 0.018759 + 6 7.266451 -0.128608 + 7 15.350300 0.009104 + 8 32.427348 0.000810 + 9 68.502433 -0.000133 + S 1 + 1 0.344569 1.000000 + P 9 + 1 0.101001 0.035321 + 2 0.204414 0.136924 + 3 0.413707 0.249353 + 4 0.837289 0.286620 + 5 1.694565 0.254541 + 6 3.429580 0.169572 + 7 6.941026 0.088542 + 8 14.047737 0.039843 + 9 28.430799 0.003378 + P 1 + 1 0.364831 1.000000 + D 1 + 1 1.722479 1.000000 + #+end_example +**** Na + #+begin_example + SODIUM + S 9 + 1 0.013061 0.200118 + 2 0.030041 0.467652 + 3 0.069092 0.227738 + 4 0.158908 -0.061581 + 5 0.365481 -0.137533 + 6 0.840589 0.003323 + 7 1.933315 0.003741 + 8 4.446533 -0.001117 + 9 10.226816 0.000244 + S 1 + 1 0.865135 1.000000 + P 9 + 1 0.002593 -0.002840 + 2 0.006741 0.005340 + 3 0.017525 -0.025936 + 4 0.045563 -0.053466 + 5 0.118461 -0.053691 + 6 0.307987 0.014439 + 7 0.800738 0.006199 + 8 2.081847 -0.001026 + 9 5.412617 0.000168 + P 1 + 1 0.106025 1.000000 + D 1 + 1 0.050790 1.000000 + #+end_example +**** Si + #+begin_example + SILICON + S 9 + 1 0.059887 0.167492 + 2 0.130108 0.532550 + 3 0.282668 0.464290 + 4 0.614115 -0.002322 + 5 1.334205 -0.268234 + 6 2.898645 0.031921 + 7 6.297493 -0.000106 + 8 13.681707 -0.000145 + 9 29.724387 0.000067 + S 1 + 1 0.059803 1.000000 + P 9 + 1 0.036525 0.078761 + 2 0.076137 0.308331 + 3 0.158712 0.417773 + 4 0.330843 0.281676 + 5 0.689658 0.069876 + 6 1.437625 -0.056306 + 7 2.996797 0.000744 + 8 6.246966 -0.000259 + 9 13.022097 -0.000022 + P 1 + 1 0.081570 1.000000 + D 1 + 1 0.283626 1.000000 + #+end_example + +**** P + #+begin_example + PHOSPHORUS + S 9 + 1 0.074718 0.140225 + 2 0.160834 0.506746 + 3 0.346202 0.499893 + 4 0.745215 0.037301 + 5 1.604109 -0.284591 + 6 3.452917 0.024766 + 7 7.432561 0.001798 + 8 15.998924 -0.000314 + 9 34.438408 0.000088 + S 1 + 1 0.077260 1.000000 + P 9 + 1 0.050242 0.072095 + 2 0.102391 0.278735 + 3 0.208669 0.411034 + 4 0.425256 0.304724 + 5 0.866651 0.091727 + 6 1.766191 -0.057060 + 7 3.599410 -0.005103 + 8 7.335418 0.000328 + 9 14.949217 -0.000046 + P 1 + 1 0.113433 1.000000 + D 1 + 1 0.390944 1.000000 + #+end_example +**** S + #+begin_example + SULFUR + S 9 + 1 0.095120 0.140074 + 2 0.202385 0.490942 + 3 0.430611 0.515297 + 4 0.916203 0.050320 + 5 1.949388 -0.298908 + 6 4.147674 0.019827 + 7 8.824926 0.007266 + 8 18.776623 -0.001602 + 9 39.950656 0.000271 + S 1 + 1 0.098454 1.000000 + P 9 + 1 0.057087 0.081938 + 2 0.115901 0.251826 + 3 0.235305 0.376344 + 4 0.477723 0.320902 + 5 0.969889 0.143779 + 6 1.969099 -0.045543 + 7 3.997726 -0.017191 + 8 8.116307 0.002580 + 9 16.477979 -0.000222 + P 1 + 1 0.128926 1.000000 + D 1 + 1 0.514135 1.000000 + #+end_example +**** Cl + #+begin_example + CHLORINE + S 9 + 1 0.119944 0.148917 + 2 0.257348 0.503616 + 3 0.552157 0.523995 + 4 1.184691 0.013612 + 5 2.541836 -0.328846 + 6 5.453681 0.056309 + 7 11.701243 -0.001301 + 8 25.105812 -0.000294 + 9 53.866226 0.000076 + S 1 + 1 0.120667 1.000000 + P 9 + 1 0.074374 0.084925 + 2 0.155084 0.270658 + 3 0.323378 0.396022 + 4 0.674303 0.324325 + 5 1.406043 0.100661 + 6 2.931855 -0.069802 + 7 6.113450 -0.000951 + 8 12.747651 0.001501 + 9 26.581165 -0.000249 + P 1 + 1 0.168333 1.000000 + D 1 + 1 0.651071 1.000000 + #+end_example + +*** VTZ-BFD +**** H + #+begin_example +HYDROGEN +S 9 + 1 0.013000 0.000706 + 2 0.029900 -0.002119 + 3 0.068770 0.057693 + 4 0.158170 0.230695 + 5 0.363792 0.277612 + 6 0.836721 0.169833 + 7 1.924458 0.097443 + 8 4.426254 0.029966 + 9 10.180385 -0.000452 +S 1 + 1 0.170654 1.000000 +P 9 + 1 0.003000 0.001242 + 2 0.007800 -0.000913 + 3 0.020281 -0.000054 + 4 0.052730 -0.000238 + 5 0.137097 -0.011530 + 6 0.356451 -0.018235 + 7 0.926774 -0.013929 + 8 2.409612 -0.009395 + 9 6.264991 -0.000347 +P 1 + 1 0.495357 1.000000 +D 1 + 1 0.955745 1.000000 + + #+end_example +**** Li + #+begin_example +LITHIUM +S 9 + 1 0.010125 0.007841 + 2 0.023437 0.258118 + 3 0.054251 0.423307 + 4 0.125581 0.167825 + 5 0.290697 -0.068332 + 6 0.672909 -0.119269 + 7 1.557659 0.007736 + 8 3.605689 0.003630 + 9 8.346494 -0.000646 +S 1 + 1 0.026170 1.000000 +S 1 + 1 0.132259 1.000000 +P 9 + 1 0.018300 -0.005906 + 2 0.031699 -0.031422 + 3 0.054908 -0.043628 + 4 0.095111 -0.016781 + 5 0.164751 -0.078594 + 6 0.285379 0.015562 + 7 0.494330 -0.030830 + 8 0.856273 0.006185 + 9 1.483225 -0.008621 +P 1 + 1 0.052959 1.000000 +P 1 + 1 0.110075 1.000000 +D 1 + 1 0.067795 1.000000 +D 1 + 1 0.177140 1.000000 +F 1 + 1 0.180758 1.000000 + + #+end_example +**** Be + #+begin_example +BERYLLIUM +S 9 + 1 0.030068 0.025105 + 2 0.054002 0.178890 + 3 0.096986 0.263939 + 4 0.174186 0.435946 + 5 0.312836 -0.008188 + 6 0.561850 0.049509 + 7 1.009077 -0.114576 + 8 1.812290 -0.067207 + 9 3.254852 0.017250 +S 1 + 1 0.060913 1.000000 +S 1 + 1 0.357735 1.000000 +P 9 + 1 0.015064 0.735052 + 2 0.028584 -0.476214 + 3 0.054236 0.564806 + 4 0.102911 -0.108575 + 5 0.195269 0.233862 + 6 0.370513 -0.009003 + 7 0.703030 0.067510 + 8 1.333967 -0.002868 + 9 2.531139 0.017869 +P 1 + 1 0.728274 1.000000 +P 1 + 1 0.165173 1.000000 +D 1 + 1 0.113241 1.000000 +D 1 + 1 0.305198 1.000000 +F 1 + 1 0.272841 1.000000 + + #+end_example +**** C + #+begin_example +CARBON +S 9 + 1 0.051344 0.013991 + 2 0.102619 0.169852 + 3 0.205100 0.397529 + 4 0.409924 0.380369 + 5 0.819297 0.180113 + 6 1.637494 -0.033512 + 7 3.272791 -0.121499 + 8 6.541187 0.015176 + 9 13.073594 -0.000705 +S 1 + 1 0.921552 1.000000 +S 1 + 1 0.132800 1.000000 +P 9 + 1 0.029281 0.001787 + 2 0.058547 0.050426 + 3 0.117063 0.191634 + 4 0.234064 0.302667 + 5 0.468003 0.289868 + 6 0.935757 0.210979 + 7 1.871016 0.112024 + 8 3.741035 0.054425 + 9 7.480076 0.021931 +P 1 + 1 0.126772 1.000000 +P 1 + 1 0.376742 1.000000 +D 1 + 1 0.329486 1.000000 +D 1 + 1 1.141611 1.000000 +F 1 + 1 0.773485 1.000000 + + #+end_example +**** N + #+begin_example +NITROGEN +S 9 + 1 0.098869 0.067266 + 2 0.211443 0.334290 + 3 0.452197 0.454257 + 4 0.967080 0.267861 + 5 2.068221 0.000248 + 6 4.423150 -0.132606 + 7 9.459462 0.014437 + 8 20.230246 0.000359 + 9 43.264919 -0.000094 +S 1 + 1 1.202183 1.000000 +S 1 + 1 0.163243 1.000000 +P 9 + 1 0.073234 0.035758 + 2 0.145867 0.153945 + 3 0.290535 0.277656 + 4 0.578683 0.297676 + 5 1.152612 0.234403 + 6 2.295756 0.140321 + 7 4.572652 0.067219 + 8 9.107739 0.031594 + 9 18.140657 0.003301 +P 1 + 1 0.170104 1.000000 +P 1 + 1 0.517547 1.000000 +D 1 + 1 0.483567 1.000000 +D 1 + 1 1.712416 1.000000 +F 1 + 1 1.093097 1.000000 + + #+end_example +**** O + #+begin_example +OXYGEN +S 9 + 1 0.125346 0.055741 + 2 0.268022 0.304848 + 3 0.573098 0.453752 + 4 1.225429 0.295926 + 5 2.620277 0.019567 + 6 5.602818 -0.128627 + 7 11.980245 0.012024 + 8 25.616801 0.000407 + 9 54.775216 -0.000076 +S 1 + 1 1.686633 1.000000 +S 1 + 1 0.237997 1.000000 +P 9 + 1 0.083598 0.044958 + 2 0.167017 0.150175 + 3 0.333673 0.255999 + 4 0.666627 0.281879 + 5 1.331816 0.242835 + 6 2.660761 0.161134 + 7 5.315785 0.082308 + 8 10.620108 0.039899 + 9 21.217318 0.004679 +P 1 + 1 0.184696 1.000000 +P 1 + 1 0.600621 1.000000 +D 1 + 1 0.669340 1.000000 +D 1 + 1 2.404278 1.000000 +F 1 + 1 1.423104 1.000000 + + #+end_example +**** F + #+begin_example +FLUORINE +S 9 + 1 0.172723 0.070240 + 2 0.364875 0.311088 + 3 0.770795 0.444675 + 4 1.628295 0.287011 + 5 3.439757 0.018759 + 6 7.266451 -0.128608 + 7 15.350300 0.009104 + 8 32.427348 0.000810 + 9 68.502433 -0.000133 +S 1 + 1 2.289795 1.000000 +S 1 + 1 0.327712 1.000000 +P 9 + 1 0.101001 0.035321 + 2 0.204414 0.136924 + 3 0.413707 0.249353 + 4 0.837289 0.286620 + 5 1.694565 0.254541 + 6 3.429580 0.169572 + 7 6.941026 0.088542 + 8 14.047737 0.039843 + 9 28.430799 0.003378 +P 1 + 1 0.243660 1.000000 +P 1 + 1 0.804181 1.000000 +D 1 + 1 0.900763 1.000000 +D 1 + 1 3.297425 1.000000 +F 1 + 1 1.859274 1.000000 + + #+end_example +**** Na + #+begin_example +SODIUM +S 9 + 1 0.013061 0.200118 + 2 0.030041 0.467652 + 3 0.069092 0.227738 + 4 0.158908 -0.061581 + 5 0.365481 -0.137533 + 6 0.840589 0.003323 + 7 1.933315 0.003741 + 8 4.446533 -0.001117 + 9 10.226816 0.000244 +S 1 + 1 0.067854 1.000000 +S 1 + 1 0.550451 1.000000 +P 9 + 1 0.002593 -0.002840 + 2 0.006741 0.005340 + 3 0.017525 -0.025936 + 4 0.045563 -0.053466 + 5 0.118461 -0.053691 + 6 0.307987 0.014439 + 7 0.800738 0.006199 + 8 2.081847 -0.001026 + 9 5.412617 0.000168 +P 1 + 1 0.089406 1.000000 +P 1 + 1 0.619273 1.000000 +D 1 + 1 0.086920 1.000000 +D 1 + 1 0.693014 1.000000 +F 1 + 1 0.132402 1.000000 + + #+end_example +**** Si + #+begin_example +SILICON +S 9 + 1 0.059887 0.167492 + 2 0.130108 0.532550 + 3 0.282668 0.464290 + 4 0.614115 -0.002322 + 5 1.334205 -0.268234 + 6 2.898645 0.031921 + 7 6.297493 -0.000106 + 8 13.681707 -0.000145 + 9 29.724387 0.000067 +S 1 + 1 0.090113 1.000000 +S 1 + 1 0.507467 1.000000 +P 9 + 1 0.036525 0.078761 + 2 0.076137 0.308331 + 3 0.158712 0.417773 + 4 0.330843 0.281676 + 5 0.689658 0.069876 + 6 1.437625 -0.056306 + 7 2.996797 0.000744 + 8 6.246966 -0.000259 + 9 13.022097 -0.000022 +P 1 + 1 0.056148 1.000000 +P 1 + 1 0.146758 1.000000 +D 1 + 1 0.170395 1.000000 +D 1 + 1 0.539756 1.000000 +F 1 + 1 0.352999 1.000000 + + #+end_example +**** P + #+begin_example +PHOSPHORUS +S 9 + 1 0.074718 0.140225 + 2 0.160834 0.506746 + 3 0.346202 0.499893 + 4 0.745215 0.037301 + 5 1.604109 -0.284591 + 6 3.452917 0.024766 + 7 7.432561 0.001798 + 8 15.998924 -0.000314 + 9 34.438408 0.000088 +S 1 + 1 0.115288 1.000000 +S 1 + 1 0.646066 1.000000 +P 9 + 1 0.050242 0.072095 + 2 0.102391 0.278735 + 3 0.208669 0.411034 + 4 0.425256 0.304724 + 5 0.866651 0.091727 + 6 1.766191 -0.057060 + 7 3.599410 -0.005103 + 8 7.335418 0.000328 + 9 14.949217 -0.000046 +P 1 + 1 0.076568 1.000000 +P 1 + 1 0.200301 1.000000 +D 1 + 1 0.234543 1.000000 +D 1 + 1 0.753299 1.000000 +F 1 + 1 0.468762 1.000000 + + #+end_example +**** S + #+begin_example +SULFUR +S 9 + 1 0.095120 0.140074 + 2 0.202385 0.490942 + 3 0.430611 0.515297 + 4 0.916203 0.050320 + 5 1.949388 -0.298908 + 6 4.147674 0.019827 + 7 8.824926 0.007266 + 8 18.776623 -0.001602 + 9 39.950656 0.000271 +S 1 + 1 0.146642 1.000000 +S 1 + 1 0.792025 1.000000 +P 9 + 1 0.057087 0.081938 + 2 0.115901 0.251826 + 3 0.235305 0.376344 + 4 0.477723 0.320902 + 5 0.969889 0.143779 + 6 1.969099 -0.045543 + 7 3.997726 -0.017191 + 8 8.116307 0.002580 + 9 16.477979 -0.000222 +P 1 + 1 0.088694 1.000000 +P 1 + 1 0.247967 1.000000 +D 1 + 1 0.292889 1.000000 +D 1 + 1 0.950659 1.000000 +F 1 + 1 0.573218 1.000000 + + #+end_example +**** Cl + #+begin_example +CHLORINE +S 9 + 1 0.119944 0.148917 + 2 0.257348 0.503616 + 3 0.552157 0.523995 + 4 1.184691 0.013612 + 5 2.541836 -0.328846 + 6 5.453681 0.056309 + 7 11.701243 -0.001301 + 8 25.105812 -0.000294 + 9 53.866226 0.000076 +S 1 + 1 0.185613 1.000000 +S 1 + 1 0.991560 1.000000 +P 9 + 1 0.074374 0.084925 + 2 0.155084 0.270658 + 3 0.323378 0.396022 + 4 0.674303 0.324325 + 5 1.406043 0.100661 + 6 2.931855 -0.069802 + 7 6.113450 -0.000951 + 8 12.747651 0.001501 + 9 26.581165 -0.000249 +P 1 + 1 0.112268 1.000000 +P 1 + 1 0.309583 1.000000 +D 1 + 1 0.352357 1.000000 +D 1 + 1 1.128796 1.000000 +F 1 + 1 0.731999 1.000000 + #+end_example +*** VQZ-BFD +**** H + #+begin_example +HYDROGEN +S 9 + 1 0.013000 0.000706 + 2 0.029900 -0.002119 + 3 0.068770 0.057693 + 4 0.158170 0.230695 + 5 0.363792 0.277612 + 6 0.836721 0.169833 + 7 1.924458 0.097443 + 8 4.426254 0.029966 + 9 10.180385 -0.000452 +S 1 + 1 0.120599 1.000000 +S 1 + 1 0.404783 1.000000 +S 1 + 1 0.715129 1.000000 +P 9 + 1 0.003000 0.001242 + 2 0.007800 -0.000913 + 3 0.020281 -0.000054 + 4 0.052730 -0.000238 + 5 0.137097 -0.011530 + 6 0.356451 -0.018235 + 7 0.926774 -0.013929 + 8 2.409612 -0.009395 + 9 6.264991 -0.000347 +P 1 + 1 0.774536 1.000000 +P 1 + 1 0.263038 1.000000 +D 1 + 1 2.315883 1.000000 +D 1 + 1 0.636656 1.000000 +F 1 + 1 1.130819 1.000000 + + #+end_example +**** Li + #+begin_example +LITHIUM +S 9 + 1 0.010125 0.007841 + 2 0.023437 0.258118 + 3 0.054251 0.423307 + 4 0.125581 0.167825 + 5 0.290697 -0.068332 + 6 0.672909 -0.119269 + 7 1.557659 0.007736 + 8 3.605689 0.003630 + 9 8.346494 -0.000646 +S 1 + 1 0.024834 1.000000 +S 1 + 1 0.109770 1.000000 +S 1 + 1 0.519693 1.000000 +P 9 + 1 0.018300 -0.005906 + 2 0.031699 -0.031422 + 3 0.054908 -0.043628 + 4 0.095111 -0.016781 + 5 0.164751 -0.078594 + 6 0.285379 0.015562 + 7 0.494330 -0.030830 + 8 0.856273 0.006185 + 9 1.483225 -0.008621 +P 1 + 1 0.070662 1.000000 +P 1 + 1 0.115823 1.000000 +P 1 + 1 0.207505 1.000000 +D 1 + 1 0.029817 1.000000 +D 1 + 1 0.089353 1.000000 +D 1 + 1 0.214990 1.000000 +F 1 + 1 0.099930 1.000000 +F 1 + 1 0.240323 1.000000 +G 1 + 1 0.199570 1.000000 + + #+end_example +**** Be + #+begin_example +BERYLLIUM +S 9 + 1 0.030068 0.025105 + 2 0.054002 0.178890 + 3 0.096986 0.263939 + 4 0.174186 0.435946 + 5 0.312836 -0.008188 + 6 0.561850 0.049509 + 7 1.009077 -0.114576 + 8 1.812290 -0.067207 + 9 3.254852 0.017250 +S 1 + 1 0.012287 1.000000 +S 1 + 1 0.175341 1.000000 +S 1 + 1 1.244398 1.000000 +P 9 + 1 0.015064 0.735052 + 2 0.028584 -0.476214 + 3 0.054236 0.564806 + 4 0.102911 -0.108575 + 5 0.195269 0.233862 + 6 0.370513 -0.009003 + 7 0.703030 0.067510 + 8 1.333967 -0.002868 + 9 2.531139 0.017869 +P 1 + 1 0.317061 1.000000 +P 1 + 1 1.585739 1.000000 +P 1 + 1 0.108346 1.000000 +D 1 + 1 0.125228 1.000000 +D 1 + 1 0.801065 1.000000 +D 1 + 1 0.301656 1.000000 +F 1 + 1 0.153439 1.000000 +F 1 + 1 0.377536 1.000000 +G 1 + 1 0.338801 1.000000 + + #+end_example +**** C + #+begin_example +CARBON +S 9 + 1 0.051344 0.013991 + 2 0.102619 0.169852 + 3 0.205100 0.397529 + 4 0.409924 0.380369 + 5 0.819297 0.180113 + 6 1.637494 -0.033512 + 7 3.272791 -0.121499 + 8 6.541187 0.015176 + 9 13.073594 -0.000705 +S 1 + 1 0.109576 1.000000 +S 1 + 1 0.846879 1.000000 +S 1 + 1 0.269659 1.000000 +P 9 + 1 0.029281 0.001787 + 2 0.058547 0.050426 + 3 0.117063 0.191634 + 4 0.234064 0.302667 + 5 0.468003 0.289868 + 6 0.935757 0.210979 + 7 1.871016 0.112024 + 8 3.741035 0.054425 + 9 7.480076 0.021931 +P 1 + 1 0.105389 1.000000 +P 1 + 1 0.313254 1.000000 +P 1 + 1 0.804681 1.000000 +D 1 + 1 0.240171 1.000000 +D 1 + 1 0.684884 1.000000 +D 1 + 1 2.013760 1.000000 +F 1 + 1 0.457302 1.000000 +F 1 + 1 1.324930 1.000000 +G 1 + 1 1.034180 1.000000 + + #+end_example +**** N + #+begin_example +NITROGEN +S 9 + 1 0.098869 0.067266 + 2 0.211443 0.334290 + 3 0.452197 0.454257 + 4 0.967080 0.267861 + 5 2.068221 0.000248 + 6 4.423150 -0.132606 + 7 9.459462 0.014437 + 8 20.230246 0.000359 + 9 43.264919 -0.000094 +S 1 + 1 0.135764 1.000000 +S 1 + 1 0.310826 1.000000 +S 1 + 1 1.625001 1.000000 +P 9 + 1 0.073234 0.035758 + 2 0.145867 0.153945 + 3 0.290535 0.277656 + 4 0.578683 0.297676 + 5 1.152612 0.234403 + 6 2.295756 0.140321 + 7 4.572652 0.067219 + 8 9.107739 0.031594 + 9 18.140657 0.003301 +P 1 + 1 0.140736 1.000000 +P 1 + 1 0.413103 1.000000 +P 1 + 1 1.020750 1.000000 +D 1 + 1 0.346233 1.000000 +D 1 + 1 1.009895 1.000000 +D 1 + 1 3.028459 1.000000 +F 1 + 1 0.691129 1.000000 +F 1 + 1 2.024747 1.000000 +G 1 + 1 1.357512 1.000000 + + #+end_example +**** O + #+begin_example +OXYGEN +S 9 + 1 0.125346 0.055741 + 2 0.268022 0.304848 + 3 0.573098 0.453752 + 4 1.225429 0.295926 + 5 2.620277 0.019567 + 6 5.602818 -0.128627 + 7 11.980245 0.012024 + 8 25.616801 0.000407 + 9 54.775216 -0.000076 +S 1 + 1 0.224380 1.000000 +S 1 + 1 0.843157 1.000000 +S 1 + 1 1.351771 1.000000 +P 9 + 1 0.083598 0.044958 + 2 0.167017 0.150175 + 3 0.333673 0.255999 + 4 0.666627 0.281879 + 5 1.331816 0.242835 + 6 2.660761 0.161134 + 7 5.315785 0.082308 + 8 10.620108 0.039899 + 9 21.217318 0.004679 +P 1 + 1 0.148562 1.000000 +P 1 + 1 0.452364 1.000000 +P 1 + 1 1.106737 1.000000 +D 1 + 1 0.455711 1.000000 +D 1 + 1 1.344331 1.000000 +D 1 + 1 4.008867 1.000000 +F 1 + 1 0.876289 1.000000 +F 1 + 1 2.763115 1.000000 +G 1 + 1 1.759081 1.000000 + + #+end_example +**** F + #+begin_example +FLUORINE +S 9 + 1 0.172723 0.070240 + 2 0.364875 0.311088 + 3 0.770795 0.444675 + 4 1.628295 0.287011 + 5 3.439757 0.018759 + 6 7.266451 -0.128608 + 7 15.350300 0.009104 + 8 32.427348 0.000810 + 9 68.502433 -0.000133 +S 1 + 1 0.294345 1.000000 +S 1 + 1 1.048013 1.000000 +S 1 + 1 1.705653 1.000000 +P 9 + 1 0.101001 0.035321 + 2 0.204414 0.136924 + 3 0.413707 0.249353 + 4 0.837289 0.286620 + 5 1.694565 0.254541 + 6 3.429580 0.169572 + 7 6.941026 0.088542 + 8 14.047737 0.039843 + 9 28.430799 0.003378 +P 1 + 1 0.205806 1.000000 +P 1 + 1 0.647240 1.000000 +P 1 + 1 1.650688 1.000000 +D 1 + 1 0.587354 1.000000 +D 1 + 1 1.724392 1.000000 +D 1 + 1 4.998085 1.000000 +F 1 + 1 1.178147 1.000000 +F 1 + 1 3.694285 1.000000 +G 1 + 1 2.406583 1.000000 + + #+end_example +**** Na + #+begin_example +SODIUM +S 9 + 1 0.013061 0.200118 + 2 0.030041 0.467652 + 3 0.069092 0.227738 + 4 0.158908 -0.061581 + 5 0.365481 -0.137533 + 6 0.840589 0.003323 + 7 1.933315 0.003741 + 8 4.446533 -0.001117 + 9 10.226816 0.000244 +S 1 + 1 0.064915 1.000000 +S 1 + 1 1.134458 1.000000 +S 1 + 1 0.771046 1.000000 +P 9 + 1 0.002593 -0.002840 + 2 0.006741 0.005340 + 3 0.017525 -0.025936 + 4 0.045563 -0.053466 + 5 0.118461 -0.053691 + 6 0.307987 0.014439 + 7 0.800738 0.006199 + 8 2.081847 -0.001026 + 9 5.412617 0.000168 +P 1 + 1 0.059662 1.000000 +P 1 + 1 0.096714 1.000000 +P 1 + 1 0.552976 1.000000 +D 1 + 1 0.046917 1.000000 +D 1 + 1 0.813868 1.000000 +D 1 + 1 0.127780 1.000000 +F 1 + 1 0.129992 1.000000 +F 1 + 1 0.626429 1.000000 +G 1 + 1 0.588778 1.000000 + + #+end_example +**** Si + #+begin_example +SILICON +S 9 + 1 0.059887 0.167492 + 2 0.130108 0.532550 + 3 0.282668 0.464290 + 4 0.614115 -0.002322 + 5 1.334205 -0.268234 + 6 2.898645 0.031921 + 7 6.297493 -0.000106 + 8 13.681707 -0.000145 + 9 29.724387 0.000067 +S 1 + 1 0.079900 1.000000 +S 1 + 1 0.206024 1.000000 +S 1 + 1 0.435017 1.000000 +P 9 + 1 0.036525 0.078761 + 2 0.076137 0.308331 + 3 0.158712 0.417773 + 4 0.330843 0.281676 + 5 0.689658 0.069876 + 6 1.437625 -0.056306 + 7 2.996797 0.000744 + 8 6.246966 -0.000259 + 9 13.022097 -0.000022 +P 1 + 1 0.054575 1.000000 +P 1 + 1 0.599112 1.000000 +P 1 + 1 0.134681 1.000000 +D 1 + 1 0.133118 1.000000 +D 1 + 1 0.350967 1.000000 +D 1 + 1 1.063961 1.000000 +F 1 + 1 0.211319 1.000000 +F 1 + 1 0.535932 1.000000 +G 1 + 1 0.465365 1.000000 + + #+end_example +**** P + #+begin_example +PHOSPHORUS +S 9 + 1 0.074718 0.140225 + 2 0.160834 0.506746 + 3 0.346202 0.499893 + 4 0.745215 0.037301 + 5 1.604109 -0.284591 + 6 3.452917 0.024766 + 7 7.432561 0.001798 + 8 15.998924 -0.000314 + 9 34.438408 0.000088 +S 1 + 1 0.098851 1.000000 +S 1 + 1 0.255593 1.000000 +S 1 + 1 0.546057 1.000000 +P 9 + 1 0.050242 0.072095 + 2 0.102391 0.278735 + 3 0.208669 0.411034 + 4 0.425256 0.304724 + 5 0.866651 0.091727 + 6 1.766191 -0.057060 + 7 3.599410 -0.005103 + 8 7.335418 0.000328 + 9 14.949217 -0.000046 +P 1 + 1 0.074522 1.000000 +P 1 + 1 0.764539 1.000000 +P 1 + 1 0.182211 1.000000 +D 1 + 1 0.186505 1.000000 +D 1 + 1 0.502400 1.000000 +D 1 + 1 1.576445 1.000000 +F 1 + 1 0.280702 1.000000 +F 1 + 1 0.719161 1.000000 +G 1 + 1 0.599144 1.000000 + + #+end_example +**** S + #+begin_example +SULFUR +S 9 + 1 0.095120 0.140074 + 2 0.202385 0.490942 + 3 0.430611 0.515297 + 4 0.916203 0.050320 + 5 1.949388 -0.298908 + 6 4.147674 0.019827 + 7 8.824926 0.007266 + 8 18.776623 -0.001602 + 9 39.950656 0.000271 +S 1 + 1 0.123759 1.000000 +S 1 + 1 0.315587 1.000000 +S 1 + 1 0.651905 1.000000 +P 9 + 1 0.057087 0.081938 + 2 0.115901 0.251826 + 3 0.235305 0.376344 + 4 0.477723 0.320902 + 5 0.969889 0.143779 + 6 1.969099 -0.045543 + 7 3.997726 -0.017191 + 8 8.116307 0.002580 + 9 16.477979 -0.000222 +P 1 + 1 0.078717 1.000000 +P 1 + 1 0.202707 1.000000 +P 1 + 1 0.301333 1.000000 +D 1 + 1 0.215701 1.000000 +D 1 + 1 0.560638 1.000000 +D 1 + 1 1.588204 1.000000 +F 1 + 1 0.356554 1.000000 +F 1 + 1 0.961826 1.000000 +G 1 + 1 0.694803 1.000000 + + #+end_example +**** Cl + #+begin_example +CHLORINE +S 9 + 1 0.119944 0.148917 + 2 0.257348 0.503616 + 3 0.552157 0.523995 + 4 1.184691 0.013612 + 5 2.541836 -0.328846 + 6 5.453681 0.056309 + 7 11.701243 -0.001301 + 8 25.105812 -0.000294 + 9 53.866226 0.000076 +S 1 + 1 0.161594 1.000000 +S 1 + 1 0.440111 1.000000 +S 1 + 1 0.848928 1.000000 +P 9 + 1 0.074374 0.084925 + 2 0.155084 0.270658 + 3 0.323378 0.396022 + 4 0.674303 0.324325 + 5 1.406043 0.100661 + 6 2.931855 -0.069802 + 7 6.113450 -0.000951 + 8 12.747651 0.001501 + 9 26.581165 -0.000249 +P 1 + 1 0.111309 1.000000 +P 1 + 1 1.286881 1.000000 +P 1 + 1 0.289403 1.000000 +D 1 + 1 0.253063 1.000000 +D 1 + 1 0.642589 1.000000 +D 1 + 1 1.654717 1.000000 +F 1 + 1 0.448175 1.000000 +F 1 + 1 1.189807 1.000000 +G 1 + 1 0.848307 1.000000 + + #+end_example +** Pseudopotentials + Taken from http://www.burkatzki.com/pseudos/index.2.html +*** H + #+begin_example +H GEN 0 0 +3 +1.00000000 1 4.47692410 +4.47692410 3 2.97636451 +-4.32112340 2 3.01841596 + #+end_example + +*** Li + #+begin_example +Li GEN 2 1 +3 +1.00000000 1 5.41040609 +5.41040609 3 2.70520138 +-4.60151975 2 2.07005488 +1 +7.09172172 2 1.34319829 + #+end_example + +*** Be + #+begin_example +Be GEN 2 1 +3 +2.00000000 1 4.58686001 +9.17372003 3 2.29371778 +-8.12599146 2 2.10401964 +1 +14.90499810 2 2.71723988 + #+end_example + +*** C + #+begin_example +C GEN 2 1 +3 +4.00000000 1 8.35973821 +33.43895285 3 4.48361888 +-19.17537323 2 3.93831258 +1 +22.55164191 2 5.02991637 + #+end_example + +*** N + #+begin_example +N GEN 2 1 +3 +5.00000000 1 9.23501007 +46.17505034 3 7.66830008 +-30.18893534 2 7.34486070 +1 +31.69720409 2 6.99536540 + #+end_example + +*** O + #+begin_example +O GEN 2 1 +3 +6.00000000 1 9.29793903 +55.78763416 3 8.86492204 +-38.81978498 2 8.62925665 +1 +38.41914135 2 8.71924452 + #+end_example + +*** F + #+begin_example +F GEN 2 1 +3 +7.00000000 1 11.39210685 +79.74474797 3 10.74911370 +-49.45159098 2 10.45120693 +1 +50.25646328 2 11.30345826 + #+end_example + +*** Na + #+begin_example +Na GEN 10 2 +3 +1.00000000 1 5.35838717 +5.35838717 3 3.67918975 +-2.07764789 2 1.60507673 +1 +10.69640234 2 1.32389367 +1 +10.11238853 2 1.14052020 + #+end_example + +*** Si + #+begin_example +Si GEN 10 2 +3 +4.00000000 1 1.80721061 +7.22884246 3 9.99633089 +-13.06725590 2 2.50043232 +1 +21.20531613 2 2.26686403 +1 +15.43693603 2 2.11659661 + #+end_example + +*** P + #+begin_example +P GEN 10 2 +3 +5.00000000 1 2.02622810 +10.13114051 3 9.95970113 +-14.94375088 2 2.74841795 +1 +23.62479480 2 2.60470698 +1 +18.18547203 2 2.54957900 + #+end_example + +*** S + #+begin_example +S GEN 10 2 +3 +6.00000000 1 2.42178462 +14.53070769 3 6.74148698 +-17.52965289 2 3.06094751 +1 +25.99260928 2 2.94272173 +1 +18.93356489 2 2.84566981 + #+end_example + +*** Cl + #+begin_example +Cl GEN 10 2 +3 +7.00000000 1 2.41079533 +16.87556731 3 5.29139158 +-18.80917558 2 2.91105513 +1 +28.59107316 2 3.34528827 +1 +19.37583724 2 3.12408551 + #+end_example + +** Python functions to compute MAE, MSE adn RMSD #+NAME: madformula #+BEGIN_SRC python :var data=[1.] :exports none n = len(data) @@ -598,7 +2227,7 @@ return result #+RESULTS: sderrformula : 1.1102230246251565e-16 -** pVDZ, BFD +** VDZ *** CCSD(T) **** Table #+NAME: dz-ccsdt @@ -2321,7 +3950,7 @@ return result #+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f ***** MAD = 5.85 +/- 1.75 -** pVTZ, BFD +** VTZ *** CCSD(T) **** Table #+NAME: tz-ccsdt @@ -3557,7 +5186,7 @@ plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 noti #+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f #+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f ***** [#B] MAD = 8.43(39) -** pVQZ, BFD +** VQZ *** CCSD(T) **** Table #+NAME: qz-ccsdt @@ -4543,87 +6172,875 @@ plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 noti #+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f #+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f ***** MAD = 4.51(78) -** SHCI CBS extrpolation - #+NAME: cbs-shci - | | e_cal | ae_cal | ae_nr | ae_diff | - | | Hartree | Hartree | Hartree | kcal/mol | - |---------+-------------+----------+----------+-----------| - | Be | -14.619299 | | | | - | C | -37.790303 | | | | - | Cl | -459.707756 | | | | - | F | -99.670712 | | | | - | H | -0.500022 | | | | - | Li | -7.432629 | | | | - | N | -54.531128 | | | | - | Na | -161.858676 | | | | - | O | -75.006648 | | | | - | P | -340.832654 | | | | - | S | -397.676922 | | | | - | Si | -288.940690 | | | | - |---------+-------------+----------+----------+-----------| - | BeH | -15.199473 | 0.080151 | 0.079400 | 0.471362 | - | C2H2 | -77.224092 | 0.643442 | 0.642400 | 0.654048 | - | C2H4 | -78.476138 | 0.895444 | 0.899000 | -2.231310 | - | C2H6 | -79.714918 | 1.134180 | 1.136900 | -1.706586 | - | CH | -38.424520 | 0.134195 | 0.133900 | 0.185192 | - | CH2_1A1 | -39.079299 | 0.288952 | 0.288900 | 0.032934 | - | CH2_3B1 | -39.093447 | 0.303101 | 0.304100 | -0.627186 | - | CH3 | -39.779989 | 0.489620 | 0.490800 | -0.740674 | - | CH3Cl | -499.629077 | 0.630952 | 0.631000 | -0.030040 | - | CH4 | -40.459118 | 0.668727 | 0.670300 | -0.987230 | - | CN | -92.608900 | 0.287470 | 0.288800 | -0.834705 | - | CO | -113.209552 | 0.412602 | 0.413700 | -0.689025 | - | CO2 | -188.423187 | 0.619589 | 0.621400 | -1.136414 | - | CS | -435.741409 | 0.274185 | 0.274000 | 0.115810 | - | Cl2 | -919.514643 | 0.099132 | 0.094000 | 3.220430 | - | ClF | -559.480731 | 0.102263 | 0.100100 | 1.357171 | - | ClO | -534.820789 | 0.106386 | 0.104700 | 1.057672 | - | F2 | -199.403683 | 0.062259 | 0.062200 | 0.036747 | - | H2CO | -114.392685 | 0.595690 | 0.596700 | -0.633632 | - | H2O | -76.378430 | 0.371738 | 0.371900 | -0.101706 | - | H2O2 | -151.442605 | 0.429266 | 0.429400 | -0.084188 | - | H2S | -398.970281 | 0.293315 | 0.292000 | 0.825212 | - | H3COH | -115.614657 | 0.817619 | 0.818700 | -0.678576 | - | H3CSH | -438.224153 | 0.756840 | 0.757000 | -0.100502 | - | HCN | -93.318972 | 0.497520 | 0.496900 | 0.388958 | - | HCO | -113.739917 | 0.442944 | 0.444700 | -1.101779 | - | HCl | -460.381002 | 0.173224 | 0.171000 | 1.395590 | - | HF | -100.396928 | 0.226193 | 0.226100 | 0.058557 | - | HOCl | -535.480767 | 0.266342 | 0.264700 | 1.030108 | - | Li2 | -14.904025 | 0.038766 | 0.038900 | -0.083782 | - | LiF | -107.324019 | 0.220678 | 0.222000 | -0.829775 | - | LiH | -8.024795 | 0.092144 | 0.092430 | -0.179530 | - | N2 | -109.425565 | 0.363309 | 0.364600 | -0.809879 | - | N2H4 | -111.761469 | 0.699125 | 0.699600 | -0.297956 | - | NH | -55.163729 | 0.132579 | 0.133500 | -0.577957 | - | NH2 | -55.822341 | 0.291169 | 0.290400 | 0.482490 | - | NH3 | -56.506435 | 0.475241 | 0.475500 | -0.162539 | - | NO | -129.780876 | 0.243101 | 0.244500 | -0.877923 | - | Na2 | -323.743905 | 0.026553 | 0.026800 | -0.155119 | - | NaCl | -621.727448 | 0.161016 | 0.157400 | 2.269060 | - | O2 | -150.205754 | 0.192459 | 0.192400 | 0.037001 | - | OH | -75.677816 | 0.171146 | 0.170200 | 0.593559 | - | P2 | -681.852605 | 0.187297 | 0.186000 | 0.814099 | - | PH2 | -342.081402 | 0.248704 | 0.244000 | 2.951632 | - | PH3 | -342.719845 | 0.387125 | 0.389000 | -1.176798 | - | S2 | -795.520862 | 0.167018 | 0.164000 | 1.893839 | - | SO | -472.885918 | 0.202348 | 0.200700 | 1.034238 | - | SO2 | -548.110538 | 0.420321 | 0.414400 | 3.715458 | - | Si2 | -578.000623 | 0.119243 | 0.121000 | -1.102673 | - | Si2H6 | -581.738255 | 0.856742 | 0.849000 | 4.858145 | - | SiH2_1A1 | -290.187000 | 0.246266 | 0.243000 | 2.049429 | - | SiH2_3B1 | -290.153964 | 0.213229 | 0.210000 | 2.026471 | - | SiH3 | -290.805608 | 0.364852 | 0.363000 | 1.161995 | - | SiH4 | -291.459934 | 0.519155 | 0.515000 | 2.607169 | - | SiO | -364.254311 | 0.306974 | 0.306700 | 0.171748 | - |---------+-------------+----------+----------+-----------| - | | | 1.01 | 0.36 | 1.39 | - #+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f - #+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f - #+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f +** Code to export Data in csv format + #+begin_src python :results output :session :exports code +for basis in ['dz', 'tz', 'qz']: + for method in ['ccsdt','pbe','pbe0','blyp','b3lyp']: + name = basis+'-'+method + print(":var "+name.replace('-','_').replace('.','')+"="+name) + + for method in ['cipsi', 'dmc']: + for mu in ['0.00', '0.25', '0.50']: + name = basis+'-'+method+'-'+mu + print(":var "+name.replace('-','_').replace('.','')+"="+name) + if basis == 'dz': + for method in ['cipsi', 'dmc']: + for mu in ['1.00', '2.00', '5.00', 'inf']: + name = basis+'-'+method+'-'+mu + print(":var "+name.replace('-','_').replace('.','')+"="+name) + elif basis == 'tz': + for method in ['cipsi', 'dmc']: + for mu in ['1.00']: + name = basis+'-'+method+'-'+mu + print(":var "+name.replace('-','_').replace('.','')+"="+name) + #+end_src + #+RESULTS: + #+begin_example + :var dz_ccsdt=dz-ccsdt + :var dz_pbe=dz-pbe + :var dz_pbe0=dz-pbe0 + :var dz_blyp=dz-blyp + :var dz_b3lyp=dz-b3lyp + :var dz_cipsi_000=dz-cipsi-0.00 + :var dz_cipsi_025=dz-cipsi-0.25 + :var dz_cipsi_050=dz-cipsi-0.50 + :var dz_dmc_000=dz-dmc-0.00 + :var dz_dmc_025=dz-dmc-0.25 + :var dz_dmc_050=dz-dmc-0.50 + :var dz_cipsi_100=dz-cipsi-1.00 + :var dz_cipsi_200=dz-cipsi-2.00 + :var dz_cipsi_500=dz-cipsi-5.00 + :var dz_cipsi_inf=dz-cipsi-inf + :var dz_dmc_100=dz-dmc-1.00 + :var dz_dmc_200=dz-dmc-2.00 + :var dz_dmc_500=dz-dmc-5.00 + :var dz_dmc_inf=dz-dmc-inf + :var tz_ccsdt=tz-ccsdt + :var tz_pbe=tz-pbe + :var tz_pbe0=tz-pbe0 + :var tz_blyp=tz-blyp + :var tz_b3lyp=tz-b3lyp + :var tz_cipsi_000=tz-cipsi-0.00 + :var tz_cipsi_025=tz-cipsi-0.25 + :var tz_cipsi_050=tz-cipsi-0.50 + :var tz_dmc_000=tz-dmc-0.00 + :var tz_dmc_025=tz-dmc-0.25 + :var tz_dmc_050=tz-dmc-0.50 + :var tz_cipsi_100=tz-cipsi-1.00 + :var tz_dmc_100=tz-dmc-1.00 + :var qz_ccsdt=qz-ccsdt + :var qz_pbe=qz-pbe + :var qz_pbe0=qz-pbe0 + :var qz_blyp=qz-blyp + :var qz_b3lyp=qz-b3lyp + :var qz_cipsi_000=qz-cipsi-0.00 + :var qz_cipsi_025=qz-cipsi-0.25 + :var qz_cipsi_050=qz-cipsi-0.50 + :var qz_dmc_000=qz-dmc-0.00 + :var qz_dmc_025=qz-dmc-0.25 + :var qz_dmc_050=qz-dmc-0.50 + #+end_example + + #+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var tz_cipsi_inf=tz-cipsi-inf :var qz_cipsi_inf=qz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 + +print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet") + +def print_data(x,basis,method,mu): + ndet = "," + if mu is None: + mu = "" + if len(x[0]) == 5: + for line in x[2:]: + if line[0] != "": + if mu == "opt": + ndet = "" + elif mu is not "": + ndet = line[-1] + line = [ line[0], line[1], "", line[2], ""] + line = ",".join([str(x) for x in line[:5]]) + print (f"{basis},{method},{mu},{line},{ndet}") + else: + for line in x[2:]: + if line[0] != "": + if mu == "opt": + ndet = "" + elif mu is not "": + ndet = line[-1] + line = ",".join([str(x) for x in line[:5]]) + print (f"{basis},{method},{mu},{line},{ndet}") + +data = [ (dz_ccsdt,"VDZ-BFD","CCSD(T)",None), + (dz_pbe,"VDZ-BFD","PBE",None), + (dz_pbe0,"VDZ-BFD","PBE0",None), + (dz_blyp,"VDZ-BFD","BLYP",None), + (dz_b3lyp,"VDZ-BFD","B3LYP",None), + (dz_cipsi_000,"VDZ-BFD","CIPSI","0.00"), + (dz_cipsi_025,"VDZ-BFD","CIPSI","0.25"), + (dz_cipsi_050,"VDZ-BFD","CIPSI","0.50"), + (dz_cipsi_100,"VDZ-BFD","CIPSI","1.00"), + (dz_cipsi_200,"VDZ-BFD","CIPSI","2.00"), + (dz_cipsi_500,"VDZ-BFD","CIPSI","5.00"), + (dz_cipsi_inf,"VDZ-BFD","CIPSI","inf"), + (tz_cipsi_inf,"VTZ-BFD","CIPSI","inf"), + (qz_cipsi_inf,"VQZ-BFD","CIPSI","inf"), + (dz_dmc_000,"VDZ-BFD","DMC","0.00"), + (dz_dmc_025,"VDZ-BFD","DMC","0.25"), + (dz_dmc_050,"VDZ-BFD","DMC","0.50"), + (dz_dmc_100,"VDZ-BFD","DMC","1.00"), + (dz_dmc_200,"VDZ-BFD","DMC","2.00"), + (dz_dmc_500,"VDZ-BFD","DMC","5.00"), + (dz_dmc_inf,"VDZ-BFD","DMC","inf"), + (dz_dmc_opt,"VDZ-BFD","DMC","opt"), + (tz_ccsdt,"VTZ-BFD","CCSD(T)",None), + (tz_pbe,"VTZ-BFD","PBE",None), + (tz_pbe0,"VTZ-BFD","PBE0",None), + (tz_blyp,"VTZ-BFD","BLYP",None), + (tz_b3lyp,"VTZ-BFD","B3LYP",None), + (tz_cipsi_000,"VTZ-BFD","CIPSI","0.00"), + (tz_cipsi_025,"VTZ-BFD","CIPSI","0.25"), + (tz_cipsi_050,"VTZ-BFD","CIPSI","0.50"), + (tz_dmc_000,"VTZ-BFD","DMC","0.00"), + (tz_dmc_025,"VTZ-BFD","DMC","0.25"), + (tz_dmc_050,"VTZ-BFD","DMC","0.50"), + (tz_cipsi_100,"VTZ-BFD","CIPSI","1.00"), + (tz_dmc_100,"VTZ-BFD","DMC","1.00"), + (qz_ccsdt,"VQZ-BFD","CCSD(T)",None), + (qz_pbe,"VQZ-BFD","PBE",None), + (qz_pbe0,"VQZ-BFD","PBE0",None), + (qz_blyp,"VQZ-BFD","BLYP",None), + (qz_b3lyp,"VQZ-BFD","B3LYP",None), + (qz_cipsi_000,"VQZ-BFD","CIPSI","0.00"), + (qz_cipsi_025,"VQZ-BFD","CIPSI","0.25"), + (qz_cipsi_050,"VQZ-BFD","CIPSI","0.50"), + (qz_dmc_000,"VQZ-BFD","DMC","0.00"), + (qz_dmc_025,"VQZ-BFD","DMC","0.25"), + (qz_dmc_050,"VQZ-BFD","DMC","0.50"), +] + +# Extract reference data from a random data table +ref = [ [ x[0], " ", " ", x[5] ] for x in qz_dmc_000 if x[5] != ""] +print_data(ref, "", "Reference", "") + +for name, basis, method, mu in data: + print_data(name, basis, method, mu) + #+end_src + #+RESULTS: + [[file:rsdft.csv]] + + +* Data for plots +** Initialize R packages + #+begin_src R :results output :session *R* :exports both +to_kcal <- 627.502164882 +library(ggplot2) +library(latex2exp) +library(extrafont) +loadfonts() + #+end_src +** Read csv + #+begin_src R :results output :session *R* :exports both +mad = function(x) { mean(abs(x)) } +raw_data <- read.csv("rsdft.csv") +ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")] + +tmp <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")] + +get_ref = function(name) { + l <- subset(ref,(Molecule == name))$"AtomizationEnergy" + ifelse( length(l) == 0, 0.,l[1]) +} +raw_data$ref <- sapply(raw_data$"Molecule", get_ref) +raw_data$ae.diff <- (raw_data$"AtomizationEnergy" - raw_data$ref) * to_kcal +summary(raw_data) + + #+end_src + + #+RESULTS: + #+begin_example + + Basis Method Mu Molecule TotalEnergy + : 55 CIPSI :1071 :1060 BeH : 47 Min. :-48.5039 + VDZ-BFD:1340 DMC :1005 0.00 : 402 C2H2 : 47 1st Qu.:-22.4809 + VQZ-BFD: 804 B3LYP : 201 0.25 : 402 C2H4 : 47 Median :-14.9413 + VTZ-BFD: 937 BLYP : 201 0.50 : 402 C2H6 : 47 Mean :-15.5174 + CCSD(T): 201 1.00 : 268 CH : 47 3rd Qu.: -6.7063 + PBE : 201 inf : 267 CH2_1A1: 47 Max. : -0.1742 + (Other): 256 (Other): 335 (Other):2854 NA's :55 + TotalEnergyErr AtomizationEnergy AtomizationEnergyErr Ndet + Min. :0.0000 Min. :0.0000 Min. :-75.1781 Min. : 0 + 1st Qu.:0.0002 1st Qu.:0.1387 1st Qu.: -2.3366 1st Qu.: 23 + Median :0.0007 Median :0.2681 Median : 0.0002 Median : 394 + Mean :0.1276 Mean :0.3251 Mean : -2.7038 Mean : 1176081 + 3rd Qu.:0.2046 3rd Qu.:0.4619 3rd Qu.: 0.0006 3rd Qu.: 41778 + Max. :1.1423 Max. :1.1520 Max. : 21.7947 Max. :19555662 + NA's :1216 NA's :381 NA's :1252 NA's :1165 + ref ae.diff + Min. :0.00000 Min. :-70.6994 + 1st Qu.:0.09243 1st Qu.: -5.9057 + Median :0.24300 Median : -0.3853 + Mean :0.29081 Mean : -3.7199 + 3rd Qu.:0.42940 3rd Qu.: 0.0000 + Max. :1.13690 Max. : 12.6322 + NA's :381 + #+end_example + +** Figure energy H2O + #+NAME:tab1 + | $\mu$ | | N_{det} | E(DMC,srPBE,DZ) | Error | N_{det} | E(DMC,srPBE,TZ) | Error | E(DMC,srLDA,DZ) | Error | + |------+--------------+--------+-----------------+--------------+---------+-----------------+--------------+-----------------+--------------| + | 0.00 | 0.0000000000 | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | -17.253051 | 0.0001360408 | + | 0.20 | 0.1666666700 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | -17.253258 | 0.0002422793 | + | 0.50 | 0.3333333300 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | -17.253631 | 0.0003054387 | + | 0.75 | 0.4285714300 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | -17.254931 | 0.0003102050 | + | 1.00 | 0.5000000000 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | -17.256066 | 0.0002854243 | + | 1.75 | 0.6363636400 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | -17.259109 | 0.0003141832 | + | 2.50 | 0.7142857100 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | -17.259352 | 0.0003585575 | + | 3.80 | 0.7916666700 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | -17.258380 | 0.0003634440 | + | 5.70 | 0.8507462700 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | -17.257471 | 0.0003785489 | + | 8.50 | 0.8947368400 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | -17.256792 | 0.0003731954 | + | inf | 1.0000000000 | 255971 | -17.257373 | 0.0003928008 | 1631982 | -17.2638832283 | 0.0002702253 | -17.257373 | 0.0003928008 | + #+TBLFM: $2=$1/($1+1) ;%15.10f + + #+begin_src R :var data=tab1 :results output :session *R* :exports both +str(data) +data$X +data$X..mu. + #+end_src + + #+RESULTS: + #+begin_example + + 'data.frame': 11 obs. of 10 variables: + $ X..mu. : num 0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ... + $ X : num 0 0.167 0.333 0.429 0.5 ... + $ N_.det. : int 11 23 1442 3213 6743 54540 51691 103059 102599 101803 ... + $ E.DMC.srPBE.DZ.: num -17.3 -17.3 -17.3 -17.3 -17.3 ... + $ Error : num 6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ... + $ N_.det..1 : int 23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ... + $ E.DMC.srPBE.TZ.: num -17.3 -17.3 -17.3 -17.3 -17.3 ... + $ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ... + $ E.DMC.srLDA.DZ.: num -17.3 -17.3 -17.3 -17.3 -17.3 ... + $ Error.2 : num 0.000136 0.000242 0.000305 0.00031 0.000285 ... + + [1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857 + [8] 0.7916667 0.8507463 0.8947368 1.0000000 + + [1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50 Inf + #+end_example + + #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +vdz = data["X"] +vdz$"E" = data$"E.DMC.srPBE.DZ." +vdz$"E.lo" = data$"E.DMC.srPBE.DZ." - data$"Error" +vdz$"E.hi" = data$"E.DMC.srPBE.DZ." + data$"Error" +vdz$Basis = "VDZ-BFD, srPBE" +vdz.spline_int <- as.data.frame(spline(vdz$X, vdz$E, n=101, method="natural")) +vdz.spline_int$"E.hi" <- as.data.frame(spline(vdz$X, vdz$E.hi, n=101, method="natural"))$y +vdz.spline_int$"E.lo" <- as.data.frame(spline(vdz$X, vdz$E.lo, n=101, method="natural"))$y +vdz.spline_int$X <- vdz.spline_int$x +vdz.spline_int$E <- vdz.spline_int$y +vdz.spline_int$Basis <- "VDZ-BFD, srPBE" + +vtz = data["X"] +vtz$"E" = data$"E.DMC.srPBE.TZ." +vtz$"E.lo" = data$"E.DMC.srPBE.TZ." - data$"Error.1" +vtz$"E.hi" = data$"E.DMC.srPBE.TZ." + data$"Error.1" +vtz$Basis = "VTZ-BFD, srPBE" +vtz.spline_int <- as.data.frame(spline(vtz$X, vtz$E, n=101, method="natural")) +vtz.spline_int$"E.hi" <- as.data.frame(spline(vtz$X, vtz$E.hi, n=101, method="natural"))$y +vtz.spline_int$"E.lo" <- as.data.frame(spline(vtz$X, vtz$E.lo, n=101, method="natural"))$y +vtz.spline_int$X <- vtz.spline_int$x +vtz.spline_int$E <- vtz.spline_int$y +vtz.spline_int$Basis <- "VTZ-BFD, srPBE" + +lda = data["X"] +lda$"E" = data$"E.DMC.srLDA.DZ." +lda$"E.lo" = data$"E.DMC.srLDA.DZ." - data$"Error.2" +lda$"E.hi" = data$"E.DMC.srLDA.DZ." + data$"Error.2" +lda$Basis = "VDZ-BFD, srLDA" +lda.spline_int <- as.data.frame(spline(lda$X, lda$E, n=101, method="natural")) +lda.spline_int$E.hi <- as.data.frame(spline(lda$X, lda$E.hi, n=101, method="natural"))$y +lda.spline_int$E.lo <- as.data.frame(spline(lda$X, lda$E.lo, n=101, method="natural"))$y +lda.spline_int$X <- lda.spline_int$x +lda.spline_int$E <- lda.spline_int$y +lda.spline_int$Basis <- "VDZ-BFD, srLDA" + +d = rbind(lda,vdz,vtz) +ds = rbind(lda.spline_int,vdz.spline_int,vtz.spline_int) + +breaks <- data$"X" +labels <- data$"X..mu" +labels[9] <- "" +labels[11] <- TeX("$\\infty$") + +p <- ggplot(ds, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill=Basis )) +p <- p + geom_errorbar(data=d, width=0.01) +p <- p + geom_ribbon(alpha=0.5) +p <- p + geom_point(data=d) +p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, + labels=labels) +p <- p + scale_y_continuous(name = "Energy (a.u.)", breaks=seq(-17.266,-17.252,0.002)) +p <- p + theme(text = element_text(size = 20, family="Times"), + legend.position = c(.20, .20), + legend.title = element_blank()) +p + + #+end_src + + #+RESULTS: + [[file:/tmp/babel-eZHQur/figureq5UQVg.png]] + + Export to pdf + #+begin_src R :results output :session *R* :exports both +pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5) +p +dev.off() + #+end_src + + #+RESULTS: + : + : png + : 2 + +** Comparision with Jastrow optimized wf + Parameters of the Jastrow: + a r_{12} / (1 + b r_{12}) + p r_{12}^2 / (1 + p r_{12}^2) + a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453 + p_H = 0.3467 p_O = 1.1485 (energy minimization) +*** Overlap + #+begin_src R :results output :session *R* :exports both +normalize <- function(x) {x / sqrt(sum(x^2))} +FCI <- normalize(scan("fci.dat")) +dH2O <- data.frame(FCI) +dH2O$mu_0 <- normalize(scan("mu00.dat")) +dH2O$mu_025 <- normalize(scan("mu25.dat")) +dH2O$mu_05 <- normalize(scan("mu05.dat")) +dH2O$mu_1 <- normalize(scan("mu10.dat")) +dH2O$mu_2 <- normalize(scan("mu20.dat")) +dH2O$mu_5 <- normalize(scan("mu50.dat")) +dH2O$mu_inf<- normalize(scan("diag.dat")) +dH2O$jast <- normalize(scan("jast.dat")) +overlap <- function(x) {x <- abs(crossprod(x,dH2O$jast)[1]) } +H2O <- apply(dH2O,2,overlap) +H2O + #+end_src + #+RESULTS: + #+begin_example + + Read 200 items + + Read 200 items + + Read 200 items + + Read 200 items + + Read 200 items + + Read 200 items + + Read 200 items + + Read 200 items + + Read 200 items + + FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf + 0.9908628 0.9875157 0.9885532 0.9918674 0.9943390 0.9926737 0.9906157 0.9899355 + jast + 1.0000000 + #+end_example + + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf) +X <- Mu/(Mu+1.) +X[7] <- 1. +H2O_FCI <- H2O["FCI"] +H2O <- subset(H2O, names(H2O) != "jast" & names(H2O) != "FCI") +ov = data.frame(Mu, H2O) +print(ov) +Mu <- as.character(Mu) +Mu[7] <- TeX("$\\infty$") + +H2O.spline_int <- as.data.frame(spline(ov$"X", ov$"H2O", n=101)) + +p <- ggplot(ov, aes(x=X, y=H2O)) +p <- p + geom_line(data = H2O.spline_int, aes(x=x, y=y, colour='red'), + show.legend=FALSE, lwd=2) +p <- p + geom_point(aes(x=X,y=H2O), lwd=2.) +p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu) +p <- p + scale_y_continuous(name = TeX("Overlap")) +p <- p + theme(text = element_text(size = 20, family="Times"), + legend.position = c(.85, .15)) +p + + #+end_src + + #+RESULTS: + [[file:/tmp/babel-eZHQur/figureWn9sxD.png]] + + #+begin_src R :results output :session *R* :exports both +pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5) +p +dev.off() + #+end_src + +*** DMC energies + + #+NAME:tab-h2o-200 + | Mu | E | Error | + |------+----------------+--------------| + | 0.00 | -17.2537075442 | 0.0003272719 | + | 0.25 | -17.2540586404 | 0.0002976313 | + | 0.50 | -17.2550687726 | 0.0002976167 | + | 1.00 | -17.2552742178 | 0.0002854467 | + | 2.00 | -17.2529369035 | 0.0002926223 | + | 5.00 | -17.2501268640 | 0.0003236742 | + | Inf | -17.2492453661 | 0.0003067415 | + + DMC Energy of Jastrow-optimized WF : 17.2550782462 +/- 0.0002578873 + + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* :var data=tab-h2o-200 +Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf) +data$X <- Mu/(Mu+1.) +data$X[7] <- 1. +Mu <- as.character(Mu) +Mu[7] <- TeX("$\\infty$") + +Eref <- -17.2550782462 +Eref_err <- 0.0002578873 + +x <- c(0., 1.) +Jast <- data.frame(x) +Jast$y <- c(Eref,Eref) +Jast$lo <- c(Eref-Eref_err,Eref-Eref_err) +Jast$hi <- c(Eref+Eref_err,Eref+Eref_err) +print(Jast) + +E.lo <- data$E - data$Error +E.hi <- data$E + data$Error +E <- data$E +X <- data$X +H2O.spline_int <- as.data.frame(spline(X, E, n=101)) +H2O.spline_int$hi <- as.data.frame(spline(X, E.hi, n=101))$y +H2O.spline_int$lo <- as.data.frame(spline(X, E.lo, n=101))$y + +p <- ggplot(H2O.spline_int, aes(x=x, y=y, ymin=lo, ymax=hi, fill="red")) +p <- p + geom_ribbon(data=Jast, aes(x=x, y=y, ymin=lo, ymax=hi), + alpha=0.25, fill="blue", show.legend = FALSE) +p <- p + geom_ribbon(alpha=0.5, show.legend = FALSE) +p <- p + geom_point(data=data, aes(x=X, y=E, ymin=E.lo, ymax=E.hi), show.legend=FALSE) +p <- p + geom_errorbar(data=data, aes(x=X, y=E, ymin=E.lo, ymax=E.hi), + show.legend=FALSE, width=.02) +p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu) +p <- p + scale_y_continuous(name = TeX("E_{DMC} (a.u.)")) +p <- p + theme(text = element_text(size = 20, family="Times") ) +p + + #+end_src + + #+RESULTS: + [[file:/tmp/babel-eZHQur/figurexb6GSh.png]] + + Export to pdf + #+begin_src R :results output :session *R* :exports both +pdf("../Manuscript/h2o-200-dmc.pdf", family="Times", width=8, height=5) +p +dev.off() + #+end_src + +** On-top pair density + #+begin_src gnuplot :file output.png +#set terminal pdf +#set output "on-top-mu.pdf" +set xlabel "distance from O" +set ylabel "on-top pair density" +plot "H2O_1.e-6.density" w l title "n2(r,r), {/Symbol m}=0", \ + "H2O_0.25.density" w l title "n2(r,r), {/Symbol m}=0.25", \ + "H2O_0.5.density" w l title "n2(r,r), {/Symbol m}=0.5", \ + "H2O_1.0.density" w l title "n2(r,r), {/Symbol m}=1.0", \ + "H2O_1e6.density" w l title "n2(r,r), {/Symbol m}=10^6", \ + "H2O.density" w l title "n2(r,r), Jastrow" + #+end_src + + #+RESULTS: + [[file:output.png]] + +** One-body density + + #+begin_src gnuplot :file output.png +#set terminal pdf +#set output "density.pdf" +set xlabel "distance from O" +set ylabel "Density" +plot "H2O_1.e-6.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0", \ + "H2O_0.25.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0.25", \ + "H2O_0.5.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0.5", \ + "H2O_1.0.density" u 1:3 w l title "n2(r,r), {/Symbol m}=1.0", \ + "H2O_1e6.density" u 1:3 w l title "n2(r,r), {/Symbol m}=10^6", \ + "H2O.density" u 1:3 w l title "n2(r,r), Jastrow" + #+end_src + + #+RESULTS: + [[file:output.png]] + +** Optimal mu +*** Table + Find the optimal $\mu$ in VDZ-BFD for each molecule and atom, making + a spline interpolation of the total energy wrt $\mu$. + + #+begin_src R :results output :exports both :session *R* +rows <- list() +j <- 0 +for (mol in levels(ref$"Molecule") ) +{ + data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == mol & Mu != "opt")) + data$"Mu" <- as.numeric(levels(factor(data$"Mu"))) + vdz <- data["Mu"] + vdz$"X" <- data$"Mu"/(data$"Mu"+1.) + vdz$"E" <- data$"TotalEnergy" + vdz$"E.lo" <- data$"TotalEnergy" - data$"TotalEnergyErr" + vdz$"E.hi" <- data$"TotalEnergy" + data$"TotalEnergyErr" + vdz$"Basis" <- "DZ" + vdz$"X"[7] <- 1. + vdz$"Mu"[7] <- TeX("$\\infty$") + vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) + vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101)) + vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101)) + Emin = min(vdz.spline_int) + i <- which(vdz.spline_int$y == Emin) + x <- vdz.spline_int$x[i] + Eerr <- (vdz.spline_int_hi$y - vdz.spline_int_lo$y)[i] + mu <- x / (1-x) + dat <- data.frame("Molecule"=mol, "Mu"=mu, "TotalEnergy"=Emin, "TotalEnergyErr"=Eerr) + j <- j + 1 + rows[[j]] <- dat +} +mu_opt = do.call(rbind, rows) +mu_opt + + #+end_src + + #+RESULTS: + #+begin_example + + Molecule Mu TotalEnergy TotalEnergyErr + 1 Be 0.9607843 -1.0079614 2.173233e-05 + 2 BeH 0.5625000 -1.5805161 4.068057e-04 + 3 C 2.8461538 -5.4320135 2.059806e-04 + 4 C2H2 2.1250000 -12.4978013 1.693722e-03 + 5 C2H4 2.0303030 -13.7496647 3.523223e-03 + 6 C2H6 2.0303030 -14.9862617 3.724296e-03 + 7 CH 2.1250000 -6.0641416 4.574218e-04 + 8 CH2_1A1 3.3478261 -6.7168953 1.009787e-03 + 9 CH2_3B1 3.1666667 -6.7315432 8.764694e-04 + 10 CH3 1.2727273 -7.4162297 5.308939e-04 + 11 CH3Cl 3.5454545 -22.5123920 4.244907e-03 + 12 CH4 1.7777778 -8.0950234 7.120921e-04 + 13 Cl Inf -14.9623070 5.120000e-04 + 14 Cl2 2.5714286 -30.0152821 4.434831e-03 + 15 ClF Inf -39.2471030 2.942000e-03 + 16 ClO 2.7037037 -30.9557206 3.401803e-03 + 17 CN 2.3333333 -15.5136584 1.488025e-03 + 18 CO 2.4482759 -21.7422902 1.696402e-03 + 19 CO2 Inf -37.8388280 3.554000e-03 + 20 CS 3.7619048 -15.8228209 2.003207e-03 + 21 F 3.1666667 -24.1949308 7.392111e-04 + 22 F2 4.8823529 -48.4453257 4.050066e-03 + 23 H 0.0000000 -0.5000310 3.600000e-05 + 24 H2CO 2.7037037 -22.9171504 3.310751e-03 + 25 H2O 2.2258065 -17.2591427 1.461277e-03 + 26 H2O2 13.2857143 -33.2120191 4.669681e-03 + 27 H2S 2.4482759 -11.4106146 3.902506e-04 + 28 H3COH Inf -24.1332880 2.934000e-03 + 29 H3CSH 2.4482759 -18.2993314 4.556780e-03 + 30 HCl 3.3478261 -15.6303711 1.893109e-03 + 31 HCN 2.3333333 -16.2207532 1.825870e-03 + 32 HCO 2.0303030 -22.2673034 3.309960e-03 + 33 HF 2.3333333 -24.9104641 1.191899e-03 + 34 HOCl 4.5555556 -31.6166964 4.824617e-03 + 35 Li 1.0000000 -0.1963480 2.000000e-05 + 36 Li2 0.7241379 -0.4314668 3.606647e-05 + 37 LiF 2.5714286 -24.6088294 1.550953e-03 + 38 LiH 2.4482759 -0.7887656 3.051500e-05 + 39 N 3.0000000 -9.7986423 3.119161e-04 + 40 N2 2.1250000 -19.9524865 1.049009e-03 + 41 N2H4 2.1250000 -22.2699021 4.249432e-03 + 42 Na 0.6129032 -0.1821443 2.783626e-05 + 43 Na2 0.0000000 -0.3911310 1.820000e-04 + 44 NaCl 1.1276596 -15.3111605 5.178434e-03 + 45 NH 2.3333333 -10.4264841 7.975760e-04 + 46 NH2 2.1250000 -11.0809890 1.361988e-03 + 47 NH3 1.8571429 -11.7605194 3.873311e-04 + 48 NO 2.3333333 -25.9345353 2.074652e-03 + 49 O 2.7037037 -15.9017109 5.379650e-04 + 50 O2 4.2631579 -31.9858780 2.794749e-03 + 51 OH 2.8461538 -16.5657619 1.069541e-03 + 52 P 2.5714286 -6.4727488 3.693117e-04 + 53 P2 2.8461538 -13.1215881 2.096992e-03 + 54 PH2 Inf -7.7124550 8.060000e-04 + 55 PH3 Inf -8.3503240 1.756000e-03 + 56 S Inf -10.1249220 3.820000e-04 + 57 S2 6.6923077 -20.4034041 3.266097e-03 + 58 Si Inf -3.7651370 1.260000e-04 + 59 Si2 4.0000000 -7.6457229 9.500469e-04 + 60 Si2H6 3.5454545 -11.3730815 3.866939e-03 + 61 SiH2_1A1 6.1428571 -5.0079099 8.651497e-04 + 62 SiH2_3B1 7.3333333 -4.9746405 7.553294e-04 + 63 SiH3 Inf -5.6243160 1.250000e-03 + 64 SiH4 2.5714286 -6.2776917 9.959756e-04 + 65 SiO 3.7619048 -19.9634153 1.961472e-03 + 66 SO Inf -26.2122290 4.822000e-03 + 67 SO2 3.0000000 -42.2998947 6.613181e-03 + #+end_example + +*** Atoms + Average percentage of the difference E_{DMC}(KS) - E_{DMC}(FCI) for all + atoms. + + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +atoms = c("Be", "C", "Cl", "F", "N", "O", "P", "S", "Si") +mid <- rep(0.,7) +hi <- rep(0.,7) +lo <- rep(0.,7) +x <- rep(0.,7) + +for (atom in atoms) { + data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == atom)) + vdz = data["Mu"] + data$"Mu" <- as.numeric(levels(factor(data$"Mu"))) + vdz$"X" = data$"Mu"/(data$"Mu"+1.) + vdz$"E" = data$"TotalEnergy" + vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr" + vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr" + vdz$"Basis" = "DZ" + vdz$"X"[7] <- 1. + vdz$"Mu"[7] <- TeX("$\\infty$") + # vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) + # vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101)) + # vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101)) + + # vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) + # vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) + # vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) + + # mid <- mid + vdz.spline_int$y + # hi <- hi + vdz.spline_int_hi$y + # lo <- lo + vdz.spline_int_lo$y + # x <- vdz.spline_int$x + + mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) + hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) + lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) + x <- vdz$"X" +} + +out = data.frame(mid) +out$mid <- mid / length(atoms) +out$hi <- hi / length(atoms) +out$lo <- lo / length(atoms) +out$x <- x + +breaks <- vdz$"X" +labels <- vdz$"Mu" +labels[7] <- TeX("$\\infty$") + +p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) ) +p <- p + geom_point() +p <- p + geom_ribbon(alpha=0.5) +p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) +p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"), breaks=seq(0.,1.,0.2)) +p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) +p + #+end_src + + #+RESULTS: + [[file:/tmp/babel-sCda1y/figureKJcMbI.png]] + +*** Molecules + + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +molecules <- c("BeH", "C2H2", "C2H4", "C2H6", "CH", "CH2_1A1", "CH2_3B1", "CH3", "CH3Cl", "CH4", "CN", "CO", "CO2", "CS", "Cl2", "ClF", "ClO", "F2", "H2CO", "H2O", "H2O2", "H2S", "H3COH", "H3CSH", "HCN", "HCO", "HCl", "HF", "HOCl", "Li2", "LiF", "LiH", "N2", "N2H4", "NH", "NH2", "NH3", "NO", "Na2", "NaCl", "O2", "OH", "P2", "PH2", "PH3", "S2", "SO", "SO2", "Si2", "Si2H6", "SiH2_1A1", "SiH2_3B1", "SiH3", "SiH4", "SiO") +molecules <- c("H2O") +molecules <- c("CH2_1A1") +molecules <- c("F2") +mid <- rep(0.,101) +hi <- rep(0.,101) +lo <- rep(0.,101) +x <- rep(0.,101) + + #mid <- rep(0.,7) + #hi <- rep(0.,7) + #lo <- rep(0.,7) + #x <- rep(0.,7) + +for (molecule in molecules) { + data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == molecule & Mu != "opt")) + vdz = data["Mu"] + vdz$"Mu" <- as.numeric(levels(factor(data$"Mu"))) + vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.) + vdz$"E" = data$"TotalEnergy" + vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr" + vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr" + vdz$"Basis" = "DZ" + vdz$"X"[7] <- 1. + vdz$"Mu"[7] <- TeX("$\\infty$") + vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) + vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101)) + vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101)) + + vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) + vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) + vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) + + mid <- mid + vdz.spline_int$y + hi <- hi + vdz.spline_int_hi$y + lo <- lo + vdz.spline_int_lo$y + x <- vdz.spline_int$x + + # mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) + # hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) + # lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) + # x <- vdz$"X" +} + +out = data.frame(mid) +out$mid <- mid / length(molecules) +out$hi <- hi / length(molecules) +out$lo <- lo / length(molecules) +out$x <- x + +breaks <- vdz$"X" +labels <- vdz$"Mu" +labels[7] <- TeX("$\\infty$") + +p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) ) +p <- p + geom_line() +p <- p + geom_ribbon(alpha=0.5) +p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) +p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}")) +p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) +p + #+end_src + + #+RESULTS: + [[file:/tmp/babel-RBQjE9/figureD9kKIs.png]] + +** Figure MAD DZ TZ QZ + #+begin_src R :results output :session *R* :exports both +data <- data.frame(ref["Molecule"]) +data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.)) +aggregate(ae.diff~Mu, na.omit(data), mad) + #+end_src + + #+RESULTS: + : + : Mu ae.diff + : 1 0.00 4.606710 + : 2 0.25 4.038558 + : 3 0.50 3.743644 + : 4 1.00 5.417523 + : 5 2.00 5.977186 + : 6 5.00 6.176869 + : 7 inf 7.380395 + + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* +data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0.)) +fill <- "#4271AE" +line <- "#1F3552" +d = data[c("Mu","ae.diff","Molecule","Basis")] +d$Mu <- factor(d$Mu) + +labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") ) +labels[7] <- TeX(labels[7]) +labels[8] <- "Optimal" +p <- ggplot(d, aes(x=Basis, y=ae.diff, color=Mu)) +p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"), + labels=c("DZ", "TZ", "QZ") +) +p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)")) +p <- p + scale_colour_discrete(name = expression(mu), + labels = labels) +p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3) +#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE) +p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0) +p <- p + theme(text = element_text(size = 20, family="Times")) +p + + #+end_src + + #+RESULTS: + [[file:/tmp/babel-sCda1y/figureZosjLX.png]] + + #+begin_src R :results output :session *R* :exports both +pdf("../Manuscript/g2-dmc.pdf", family="Times", width=8, height=5) +p +dev.off() + #+end_src + + #+RESULTS: + : + : png + : 2 + +** Figure Ndet DZ TZ QZ + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* +data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0. & Mu != "opt")) +fill <- "#4271AE" +line <- "#1F3552" +d = data[c("Mu","Ndet","Molecule","Basis")] +d$Mu <- factor(d$Mu) + +labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") ) +labels[7] <- TeX(labels[7]) +labels[8] <- "Optimal" +p <- ggplot(d, aes(x=Basis, y=Ndet, color=Mu)) +p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"), + labels=c("DZ", "TZ", "QZ") +) +p <- p + scale_y_continuous(name = TeX("Number of determinants"), trans = "log10", + breaks = c(1, 10, 100, 1000, 1e4, 1e5, 1e6, 1e7), + labels = c("1", "10", "100", "1000", TeX("10^4"), TeX("10^5"), TeX("10^6"), TeX("10^7"))) + +p <- p + scale_colour_discrete(name = expression(mu), + labels = labels) +p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3) +#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE) +p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0) +p <- p + theme(text = element_text(size = 20, family="Times")) +p + + #+end_src + + #+RESULTS: + [[file:/tmp/babel-eZHQur/figureR4vsB9.png]] + + #+begin_src R :results output :session *R* :exports both +pdf("../Manuscript/g2-ndet.pdf", family="Times", width=8, height=5) +p +dev.off() + #+end_src + + #+RESULTS: + : + : Warning messages: + : 1: Removed 2 rows containing non-finite values (stat_boxplot). + : 2: Removed 2 rows containing missing values (geom_point). + : + : null device + : 1 + + + + + + + +* Trash :ARCHIVE: ** Grossman -*** Data from the paper ([[doi:10.1063/1.1487829]]) +*** Raw Data from the paper ([[doi:10.1063/1.1487829]]) | BeH | 43.0 | 0.2 | 46.90 | 0.01 | 0.06852566 | 3.18724e-4 | 0.074740778 | 1.59362e-5 | | C2H2 | 390.0 | 0.4 | 386.9 | 0.2 | 0.6215118 | 6.37448e-4 | 0.61657158 | 3.18724e-4 | | C2H4 | 533.5 | 0.4 | 531.9 | 0.1 | 0.85019627 | 6.37448e-4 | 0.84764648 | 1.59362e-4 | @@ -4815,489 +7232,6 @@ plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 noti #+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f #+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f - -** Data export - - #+begin_src python :results output :session :exports code -for basis in ['dz', 'tz', 'qz']: - for method in ['ccsdt','pbe','pbe0','blyp','b3lyp']: - name = basis+'-'+method - print(":var "+name.replace('-','_').replace('.','')+"="+name) - - for method in ['cipsi', 'dmc']: - for mu in ['0.00', '0.25', '0.50']: - name = basis+'-'+method+'-'+mu - print(":var "+name.replace('-','_').replace('.','')+"="+name) - if basis == 'dz': - for method in ['cipsi', 'dmc']: - for mu in ['1.00', '2.00', '5.00', 'inf']: - name = basis+'-'+method+'-'+mu - print(":var "+name.replace('-','_').replace('.','')+"="+name) - elif basis == 'tz': - for method in ['cipsi', 'dmc']: - for mu in ['1.00']: - name = basis+'-'+method+'-'+mu - print(":var "+name.replace('-','_').replace('.','')+"="+name) - #+end_src - - #+RESULTS: - #+begin_example - :var dz_ccsdt=dz-ccsdt - :var dz_pbe=dz-pbe - :var dz_pbe0=dz-pbe0 - :var dz_blyp=dz-blyp - :var dz_b3lyp=dz-b3lyp - :var dz_cipsi_000=dz-cipsi-0.00 - :var dz_cipsi_025=dz-cipsi-0.25 - :var dz_cipsi_050=dz-cipsi-0.50 - :var dz_dmc_000=dz-dmc-0.00 - :var dz_dmc_025=dz-dmc-0.25 - :var dz_dmc_050=dz-dmc-0.50 - :var dz_cipsi_100=dz-cipsi-1.00 - :var dz_cipsi_200=dz-cipsi-2.00 - :var dz_cipsi_500=dz-cipsi-5.00 - :var dz_cipsi_inf=dz-cipsi-inf - :var tz_cipsi_inf=tz-cipsi-inf - :var qz_cipsi_inf=qz-cipsi-inf - :var dz_dmc_100=dz-dmc-1.00 - :var dz_dmc_200=dz-dmc-2.00 - :var dz_dmc_500=dz-dmc-5.00 - :var dz_dmc_inf=dz-dmc-inf - :var tz_ccsdt=tz-ccsdt - :var tz_pbe=tz-pbe - :var tz_pbe0=tz-pbe0 - :var tz_blyp=tz-blyp - :var tz_b3lyp=tz-b3lyp - :var tz_cipsi_000=tz-cipsi-0.00 - :var tz_cipsi_025=tz-cipsi-0.25 - :var tz_cipsi_050=tz-cipsi-0.50 - :var tz_dmc_000=tz-dmc-0.00 - :var tz_dmc_025=tz-dmc-0.25 - :var tz_dmc_050=tz-dmc-0.50 - :var tz_cipsi_100=tz-cipsi-1.00 - :var tz_dmc_100=tz-dmc-1.00 - :var qz_ccsdt=qz-ccsdt - :var qz_pbe=qz-pbe - :var qz_pbe0=qz-pbe0 - :var qz_blyp=qz-blyp - :var qz_b3lyp=qz-b3lyp - :var qz_cipsi_000=qz-cipsi-0.00 - :var qz_cipsi_025=qz-cipsi-0.25 - :var qz_cipsi_050=qz-cipsi-0.50 - :var qz_dmc_000=qz-dmc-0.00 - :var qz_dmc_025=qz-dmc-0.25 - :var qz_dmc_050=qz-dmc-0.50 - #+end_example - - #+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var tz_cipsi_inf=tz-cipsi-inf :var qz_cipsi_inf=qz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci - -print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet") - -def print_data(x,basis,method,mu): - ndet = "," - if mu is None: - mu = "" - if len(x[0]) == 5: - for line in x[2:]: - if line[0] != "": - if mu == "opt": - ndet = "" - elif mu is not "": - ndet = line[-1] - line = [ line[0], line[1], "", line[2], ""] - line = ",".join([str(x) for x in line[:5]]) - print (f"{basis},{method},{mu},{line},{ndet}") - else: - for line in x[2:]: - if line[0] != "": - if mu == "opt": - ndet = "" - elif mu is not "": - ndet = line[-1] - line = ",".join([str(x) for x in line[:5]]) - print (f"{basis},{method},{mu},{line},{ndet}") - -data = [ (dz_ccsdt,"VDZ-BFD","CCSD(T)",None), - (dz_pbe,"VDZ-BFD","PBE",None), - (dz_pbe0,"VDZ-BFD","PBE0",None), - (dz_blyp,"VDZ-BFD","BLYP",None), - (dz_b3lyp,"VDZ-BFD","B3LYP",None), - (dz_cipsi_000,"VDZ-BFD","CIPSI","0.00"), - (dz_cipsi_025,"VDZ-BFD","CIPSI","0.25"), - (dz_cipsi_050,"VDZ-BFD","CIPSI","0.50"), - (dz_cipsi_100,"VDZ-BFD","CIPSI","1.00"), - (dz_cipsi_200,"VDZ-BFD","CIPSI","2.00"), - (dz_cipsi_500,"VDZ-BFD","CIPSI","5.00"), - (dz_cipsi_inf,"VDZ-BFD","CIPSI","inf"), - (tz_cipsi_inf,"VTZ-BFD","CIPSI","inf"), - (qz_cipsi_inf,"VQZ-BFD","CIPSI","inf"), - (dz_dmc_000,"VDZ-BFD","DMC","0.00"), - (dz_dmc_025,"VDZ-BFD","DMC","0.25"), - (dz_dmc_050,"VDZ-BFD","DMC","0.50"), - (dz_dmc_100,"VDZ-BFD","DMC","1.00"), - (dz_dmc_200,"VDZ-BFD","DMC","2.00"), - (dz_dmc_500,"VDZ-BFD","DMC","5.00"), - (dz_dmc_inf,"VDZ-BFD","DMC","inf"), - (dz_dmc_opt,"VDZ-BFD","DMC","opt"), - (tz_ccsdt,"VTZ-BFD","CCSD(T)",None), - (tz_pbe,"VTZ-BFD","PBE",None), - (tz_pbe0,"VTZ-BFD","PBE0",None), - (tz_blyp,"VTZ-BFD","BLYP",None), - (tz_b3lyp,"VTZ-BFD","B3LYP",None), - (tz_cipsi_000,"VTZ-BFD","CIPSI","0.00"), - (tz_cipsi_025,"VTZ-BFD","CIPSI","0.25"), - (tz_cipsi_050,"VTZ-BFD","CIPSI","0.50"), - (tz_dmc_000,"VTZ-BFD","DMC","0.00"), - (tz_dmc_025,"VTZ-BFD","DMC","0.25"), - (tz_dmc_050,"VTZ-BFD","DMC","0.50"), - (tz_cipsi_100,"VTZ-BFD","CIPSI","1.00"), - (tz_dmc_100,"VTZ-BFD","DMC","1.00"), - (qz_ccsdt,"VQZ-BFD","CCSD(T)",None), - (qz_pbe,"VQZ-BFD","PBE",None), - (qz_pbe0,"VQZ-BFD","PBE0",None), - (qz_blyp,"VQZ-BFD","BLYP",None), - (qz_b3lyp,"VQZ-BFD","B3LYP",None), - (qz_cipsi_000,"VQZ-BFD","CIPSI","0.00"), - (qz_cipsi_025,"VQZ-BFD","CIPSI","0.25"), - (qz_cipsi_050,"VQZ-BFD","CIPSI","0.50"), - (qz_dmc_000,"VQZ-BFD","DMC","0.00"), - (qz_dmc_025,"VQZ-BFD","DMC","0.25"), - (qz_dmc_050,"VQZ-BFD","DMC","0.50"), - (cbs_shci,"CBS","SHCI",None) -] - -# Extract reference data from a random data table -ref = [ [ x[0], " ", " ", x[5] ] for x in qz_dmc_000 if x[5] != ""] -print_data(ref, "", "Reference", "") - -for name, basis, method, mu in data: - print_data(name, basis, method, mu) - #+end_src - - #+RESULTS: - [[file:rsdft.csv]] - - -* Trash :ARCHIVE: -** C_{2} - Data taken from doi:10.1021/ct300504f - Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au -*** XYZ file - Same Geometry as in doi:10.1021/ct300504f - #+begin_example - 2 - C2 - C 0. 0. -0.62125 - C 0. 0. 0.62125 - #+end_example - Nuclear repulsion energy : 6.814354426334003 -*** Pseudopotential - #+begin_example - C GEN 2 1 - 3 - 4.00000000 1 8.35973821 - 33.43895285 3 4.48361888 - -19.17537323 2 3.93831258 - 1 - 22.55164191 2 5.02991637 - - #+end_example -*** cc-pVDZ-BFD - #+begin_example -CARBON -S 9 - 1 0.051344 0.013991 - 2 0.102619 0.169852 - 3 0.205100 0.397529 - 4 0.409924 0.380369 - 5 0.819297 0.180113 - 6 1.637494 -0.033512 - 7 3.272791 -0.121499 - 8 6.541187 0.015176 - 9 13.073594 -0.000705 -S 1 - 1 0.127852 1.000000 -P 9 - 1 0.029281 0.001787 - 2 0.058547 0.050426 - 3 0.117063 0.191634 - 4 0.234064 0.302667 - 5 0.468003 0.289868 - 6 0.935757 0.210979 - 7 1.871016 0.112024 - 8 3.741035 0.054425 - 9 7.480076 0.021931 -P 1 - 1 0.149161 1.000000 -D 1 - 1 0.561160 1.000000 - - #+end_example - 28 AOs, 26 MOs -**** HF energy: - | C2 | -10.67893455005543 | - | C | -5.328989707682060 | -**** i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au -**** CIPSI with natural orbitals - - #+NAME:c2-dz-bfd - | | C_{2} | | C | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+---------+-------------------+------+-------------------+--------------| - | 1.e-6 | NA | NA | 22 | -5.41505706988073 | -10.830114 | - | 0.20 | NA | NA | 9 | -5.41545184840256 | -10.830904 | - | 0.30 | NA | NA | 21 | -5.42042892115798 | -10.840858 | - | 0.50 | NA | NA | 135 | -5.42445651484712 | -10.848913 | - | 0.75 | 52960 | -11.0308445085580 | 163 | -5.42281416310061 | 0.18521618 | - | 1.00 | 104403 | -11.0323357336759 | 330 | -5.42008673295876 | 0.19216227 | - | 1.75 | 408078 | -11.0314245120875 | 509 | -5.41456475332999 | 0.20229501 | - | 2.50 | 822205 | -11.0291998069478 | 513 | -5.41233203015442 | 0.20453575 | - | 3.80 | 703001 | -11.0267092471890 | 511 | -5.41095120348554 | 0.20480684 | - | 5.70 | 715415 | -11.0251197032813 | 498 | -5.41028104327860 | 0.20455762 | - | 8.50 | 1421782 | -11.0243736638120 | 498 | -5.40994218754541 | 0.20448929 | - | $\infty$ | 722672 | -11.0229208360228 | 498 | -5.40958049910186 | 0.20375984 | - | ExFCI | NA | -11.02347855 | | -5.40960365 | 0.20427125 | - #+TBLFM: $6=(2.*$5-$3) - - #+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-dz-bfd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srPBE)-E(FCI)" - plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./$1):($3+11.02347855) sm cs title "C_{2}", \ - data u (1./$1):(2.*$5+2.*5.40960365) w p notitle , data u (1./$1):(2.*$5+2.*5.40960365) sm cs title "C" - #+END_SRC - - #+RESULTS: - [[file:c2-dz-bfd.png]] -**** QMC - - #+NAME:c2-dz-bfd-qmc - | | C_2 | | | C | | | | | - | $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | | - |-------+---------+----------------+--------------+------+---------------+--------------+-----------------+---------------------------| - | 1.e-6 | NA | NA | NA | 22 | -5.4167052434 | 0.0000222156 | -10.833410 - NA | sqrt(9.8706577e-10 + NA^2) | - | 0.20 | NA | NA | NA | 9 | -5.4165906853 | 0.0000221124 | -10.833181 - NA | sqrt(9.7791647e-10 + NA^2) | - | 0.30 | NA | NA | NA | 21 | -5.4188382207 | 0.0000229444 | -10.837676 - NA | sqrt(1.0528910e-9 + NA^2) | - | 0.50 | NA | NA | NA | 135 | -5.4223620093 | 0.0000352887 | -10.844724 - NA | sqrt(2.4905847e-9 + NA^2) | - | 0.75 | 52960 | -11.0824209839 | 0.0002919653 | 163 | -5.4269017472 | 0.0000303835 | 0.22861749 | 2.9511023e-4 | - | 1.00 | 104403 | -11.0883588662 | 0.0003090548 | 330 | -5.4297546085 | 0.0000282413 | 0.22884965 | 3.1162479e-4 | - | 1.75 | 408078 | -11.0922216603 | 0.0003714282 | 509 | -5.4319232617 | 0.0000273252 | 0.22837514 | 3.7343305e-4 | - | 2.50 | 822205 | -11.0917742794 | 0.0007445867 | 513 | -5.4320468517 | 0.0000326056 | 0.22768058 | 7.4601314e-4 | - | 3.80 | 703001 | -11.0917756277 | 0.0005178753 | 511 | -5.4319428879 | 0.0000258094 | 0.22788985 | 5.1915997e-4 | - | 5.70 | 715415 | -11.0911492931 | 0.0005317107 | 498 | -5.4318199101 | 0.0000282036 | 0.22750947 | 5.3320461e-4 | - | 8.50 | 1421782 | -11.0904822882 | 0.0009636942 | 498 | -5.4318044503 | 0.0000339472 | 0.22687339 | 9.6488929e-4 | - | inf | 722672 | -11.0906232109 | 0.0004176631 | 498 | -5.4317735738 | 0.0000258448 | 0.22707606 | 4.1925931e-4 | - #+TBLFM: $8=(2.*$6-$3) :: $9=sqrt(2.*$7*$7+$4*$4) - - - #+BEGIN_SRC gnuplot :var data=c2-dz-bfd-qmc :output file :file c2-dz-bfd-qmc.png - reset - set grid - set xrange [0.0:2] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)" - plot data u (1./$1):($3+11.09066753):4 w error notitle , data u (1./$1):($3+11.09066753) sm cs title "C_{2}", \ - data u (1./$1):($9+2.*$6+2.*5.4317735738):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6+2.*5.4317735738) sm cs title "C" - #+END_SRC - - #+RESULTS: - [[file:c2-dz-bfd-qmc.png]] - -**** Analyzis of coefficients - - #+BEGIN_SRC R :results output file graphics :file "./coefs-c2.png" :exports results :width 1000 :height 600 - coefs <- list() - mus = c("0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50") - for (mu in mus) { - filename = paste0("/dev/shm/tmp/Anouar/C2/dz_bfd/c2_dz_bfd_", mu,"/determinants/psi_coef.gz") - coefs[[mu]] <- sort(abs(read.table(filename,skip=2)$V1), decreasing=TRUE)[1:100000] - } - coefs_df <- as.data.frame(do.call(cbind, coefs)) - plot(coefs_df[,"1.00"],log="xy",type="n",xlab="Determinant",ylab="|C_i|") - i <- 1 - colors = topo.colors(length(mus)) - for (mu in mus) { - lines(coefs_df[,mu],type="l",col=colors[i],title=mu) - i <- i+1 - } - #+END_SRC - - #+RESULTS: - -*** cc-pVTZ-BFD - #+begin_example -CARBON -S 9 - 1 0.051344 0.013991 - 2 0.102619 0.169852 - 3 0.205100 0.397529 - 4 0.409924 0.380369 - 5 0.819297 0.180113 - 6 1.637494 -0.033512 - 7 3.272791 -0.121499 - 8 6.541187 0.015176 - 9 13.073594 -0.000705 -S 1 - 1 0.921552 1.000000 -S 1 - 1 0.132800 1.000000 -P 9 - 1 0.029281 0.001787 - 2 0.058547 0.050426 - 3 0.117063 0.191634 - 4 0.234064 0.302667 - 5 0.468003 0.289868 - 6 0.935757 0.210979 - 7 1.871016 0.112024 - 8 3.741035 0.054425 - 9 7.480076 0.021931 -P 1 - 1 0.126772 1.000000 -P 1 - 1 0.376742 1.000000 -D 1 - 1 0.329486 1.000000 -D 1 - 1 1.141611 1.000000 -F 1 - 1 0.773485 1.000000 - - #+end_example - 68 AOs, 58 MOs -**** HF energy: - | C2 | | - | C | | -**** i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au -**** CIPSI with natural orbitals - - #+NAME: c2-tz-bfd - | | C_{2} | | C | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+--------+--------------+------+-------------------+-----------------+ - | 1.e-6 | NA | NA | 17 | -5.41553696548016 | -10.831074 - NA | - | 0.20 | NA | NA | 17 | -5.41613005236001 | -10.832260 - NA | - | 0.30 | NA | NA | 38 | -5.42137104699040 | -10.842742 - NA | - | 0.50 | NA | NA | 138 | -5.42636764143841 | -10.852735 - NA | - | 0.75 | NA | NA | 270 | -5.42679122653394 | -10.853582 - NA | - | 1.00 | NA | NA | 528 | -5.42639163352912 | -10.852783 - NA | - | 1.75 | NA | NA | 1077 | -5.42634487557905 | -10.852690 - NA | - | 2.50 | NA | NA | 1034 | -5.42684001117528 | -10.853680 - NA | - | 3.80 | NA | NA | 2172 | -5.42757813990369 | -10.855156 - NA | - | 5.70 | NA | NA | 2160 | -5.42782845289081 | -10.855657 - NA | - | 8.50 | NA | NA | 2166 | -5.42790762317720 | -10.855815 - NA | - | $\infty$ | 722672 | NA | 2156 | -5.42791084828515 | -10.855822 - NA | - | ExFCI | NA | -11.02343265 | | -5.42800915 | 0.16741435 | - #+TBLFM: $6=(2.*$5-$3) - - #+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-tz-bfd.png - reset - set grid - set xrange [0.0:6] - set xtics 0.5 - set xlabel "1/$\mu$" - set ylabel "E(srPBE)-E(FCI)" - plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./$1):($3+11.02347855) sm cs title "C_{2}", \ - data u (1./$1):(2.*$5+2.*5.42800915) w p notitle , data u (1./$1):(2.*$5+2.*5.42800915) sm cs title "C" - #+END_SRC - - #+RESULTS: - [[file:c2-tz-bfd.png]] - -# #+RESULTS: -# [[file:c2-tz-bfd.png]] - -*** cc-pVQZ-BFD - #+begin_example -CARBON -S 9 - 1 0.051344 0.013991 - 2 0.102619 0.169852 - 3 0.205100 0.397529 - 4 0.409924 0.380369 - 5 0.819297 0.180113 - 6 1.637494 -0.033512 - 7 3.272791 -0.121499 - 8 6.541187 0.015176 - 9 13.073594 -0.000705 -S 1 - 1 0.109576 1.000000 -S 1 - 1 0.846879 1.000000 -S 1 - 1 0.269659 1.000000 -P 9 - 1 0.029281 0.001787 - 2 0.058547 0.050426 - 3 0.117063 0.191634 - 4 0.234064 0.302667 - 5 0.468003 0.289868 - 6 0.935757 0.210979 - 7 1.871016 0.112024 - 8 3.741035 0.054425 - 9 7.480076 0.021931 -P 1 - 1 0.105389 1.000000 -P 1 - 1 0.313254 1.000000 -P 1 - 1 0.804681 1.000000 -D 1 - 1 0.240171 1.000000 -D 1 - 1 0.684884 1.000000 -D 1 - 1 2.013760 1.000000 -F 1 - 1 0.457302 1.000000 -F 1 - 1 1.324930 1.000000 -G 1 - 1 1.034180 1.000000 - - #+end_example - 138 AOs, _ MOs - HF energy: -**** HF energy: - | C2 | | - | C | | -**** CCSD(T) dissociation energy: ??? au -**** CIPSI with natural orbitals - - #+NAME:c2-qz-bfd - | | C_{2} | | C | | | - | $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | - |-------+--------+--------------+------+-------------+--------------| - | 1.e-6 | | | | | 0. | - | 0.20 | | | | | 0. | - | 0.30 | | | | | 0. | - | 0.50 | | | | | 0. | - | 0.75 | | | | | 0. | - | 1.00 | | | | | 0. | - | 1.75 | | | | | 0. | - | 2.50 | | | | | 0. | - | 3.80 | | | | | 0. | - | 5.70 | | | | | 0. | - | 8.50 | | | | | 0. | - | $\infty$ | 722672 | | | | 0. | - | ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 | - #+TBLFM: $8=(2.*$5+$7-$3) - -# #+BEGIN_SRC gnuplot :var data=c2-qz-bfd :output file :file c2-qz-bfd.png -# reset -# set log x -# set grid -# set xrange [0.01:100] -# set xtics 0.1 -# plot data u 1:6 w lp notitle -# #+END_SRC - -*** G2, $\mu=1/2$ -*** FCI avec extrapolation -*** FCI avec mu=0.5, mu=1.0 ** ccECP *** cc-pVDZ, ccECP Variance is much higher than BFD @@ -5382,376 +7316,6 @@ G 1 ***** TODO CIPSI : RUNNING ***** TODO QMC -** TODO More calculations [0/10] - - [ ] ECMD des differents calculs RS-CIPSI - - [ ] DMC TZ FCI (tres cher...) - - [ ] DMC TZ Hartree-Fock - - - -* Work -** Initialize packages - #+begin_src R :results output :session *R* :exports both -to_kcal <- 627.502164882 -library(ggplot2) -library(latex2exp) -library(extrafont) -loadfonts() - #+end_src - - #+RESULTS: - #+begin_example - - More than one version of regular/bold/italic found for Cannam Codec Fixed. Skipping setup for this font. - More than one version of regular/bold/italic found for Cannam Codec Proportional. Skipping setup for this font. - aakar already registered with pdfFonts(). - Abyssinica SIL already registered with pdfFonts(). - Ani already registered with pdfFonts(). - AnjaliOldLipi already registered with pdfFonts(). - Chandas already registered with pdfFonts(). - Chilanka already registered with pdfFonts(). - DejaVu Math TeX Gyre already registered with pdfFonts(). - DejaVu Sans already registered with pdfFonts(). - DejaVu Sans Light already registered with pdfFonts(). - DejaVu Sans Condensed already registered with pdfFonts(). - DejaVu Sans Mono already registered with pdfFonts(). - DejaVu Serif already registered with pdfFonts(). - DejaVu Serif Condensed already registered with pdfFonts(). - Droid Sans Fallback already registered with pdfFonts(). - Dyuthi already registered with pdfFonts(). - FontAwesome already registered with pdfFonts(). - FreeMono already registered with pdfFonts(). - FreeSans already registered with pdfFonts(). - FreeSerif already registered with pdfFonts(). - Gargi already registered with pdfFonts(). - Garuda already registered with pdfFonts(). - Gubbi already registered with pdfFonts(). - Jamrul already registered with pdfFonts(). - JetBrains Mono already registered with pdfFonts(). - JetBrains Mono ExtraBold already registered with pdfFonts(). - JetBrains Mono Medium already registered with pdfFonts(). - JetBrains Mono NL already registered with pdfFonts(). - JetBrains Mono NL ExtraBold already registered with pdfFonts(). - JetBrains Mono NL Medium already registered with pdfFonts(). - KacstArt already registered with pdfFonts(). - KacstBook already registered with pdfFonts(). - KacstDecorative already registered with pdfFonts(). - KacstDigital already registered with pdfFonts(). - KacstFarsi already registered with pdfFonts(). - KacstLetter already registered with pdfFonts(). - KacstNaskh already registered with pdfFonts(). - KacstOffice already registered with pdfFonts(). - KacstOne already registered with pdfFonts(). - KacstPen already registered with pdfFonts(). - KacstPoster already registered with pdfFonts(). - KacstQurn already registered with pdfFonts(). - KacstScreen already registered with pdfFonts(). - KacstTitle already registered with pdfFonts(). - KacstTitleL already registered with pdfFonts(). - Kalapi already registered with pdfFonts(). - Kalimati already registered with pdfFonts(). - Karumbi already registered with pdfFonts(). - No regular (non-bold, non-italic) version of Keraleeyam. Skipping setup for this font. - Khmer OS already registered with pdfFonts(). - Khmer OS System already registered with pdfFonts(). - More than one version of regular/bold/italic found for Kinnari. Skipping setup for this font. - Laksaman already registered with pdfFonts(). - Lato Black already registered with pdfFonts(). - Lato already registered with pdfFonts(). - Lato Hairline already registered with pdfFonts(). - Lato Heavy already registered with pdfFonts(). - Lato Light already registered with pdfFonts(). - Lato Medium already registered with pdfFonts(). - Lato Semibold already registered with pdfFonts(). - Lato Thin already registered with pdfFonts(). - More than one version of regular/bold/italic found for Liberation Mono. Skipping setup for this font. - More than one version of regular/bold/italic found for Liberation Sans. Skipping setup for this font. - Liberation Sans Narrow already registered with pdfFonts(). - More than one version of regular/bold/italic found for Liberation Serif. Skipping setup for this font. - Likhan already registered with pdfFonts(). - LKLUG already registered with pdfFonts(). - Lohit Assamese already registered with pdfFonts(). - Lohit Bengali already registered with pdfFonts(). - Lohit Devanagari already registered with pdfFonts(). - Lohit Gujarati already registered with pdfFonts(). - Lohit Gurmukhi already registered with pdfFonts(). - Lohit Kannada already registered with pdfFonts(). - Lohit Malayalam already registered with pdfFonts(). - Lohit Odia already registered with pdfFonts(). - Lohit Tamil already registered with pdfFonts(). - Lohit Tamil Classical already registered with pdfFonts(). - Lohit Telugu already registered with pdfFonts(). - Loma already registered with pdfFonts(). - Material Design Icons already registered with pdfFonts(). - Meera already registered with pdfFonts(). - Mitra Mono already registered with pdfFonts(). - mry_KacstQurn already registered with pdfFonts(). - Mukti Narrow already registered with pdfFonts(). - Nakula already registered with pdfFonts(). - Navilu already registered with pdfFonts(). - More than one version of regular/bold/italic found for Norasi. Skipping setup for this font. - Noto Mono already registered with pdfFonts(). - OpenSymbol already registered with pdfFonts(). - Padauk already registered with pdfFonts(). - Padauk Book already registered with pdfFonts(). - More than one version of regular/bold/italic found for padmaa. Skipping setup for this font. - No regular (non-bold, non-italic) version of padmaa-Bold.1.1. Skipping setup for this font. - Pagul already registered with pdfFonts(). - Phetsarath OT already registered with pdfFonts(). - Pothana2000 already registered with pdfFonts(). - Purisa already registered with pdfFonts(). - Rachana already registered with pdfFonts(). - RaghuMalayalam already registered with pdfFonts(). - Rekha already registered with pdfFonts(). - Saab already registered with pdfFonts(). - Sahadeva already registered with pdfFonts(). - Samanata already registered with pdfFonts(). - Samyak Devanagari already registered with pdfFonts(). - Samyak Gujarati already registered with pdfFonts(). - Samyak Malayalam already registered with pdfFonts(). - Samyak Tamil already registered with pdfFonts(). - Sarai already registered with pdfFonts(). - Sawasdee already registered with pdfFonts(). - Source Code Pro Black already registered with pdfFonts(). - Source Code Pro already registered with pdfFonts(). - Source Code Pro ExtraLight already registered with pdfFonts(). - Source Code Pro Light already registered with pdfFonts(). - Source Code Pro Medium already registered with pdfFonts(). - Source Code Pro Semibold already registered with pdfFonts(). - Suruma already registered with pdfFonts(). - Tibetan Machine Uni already registered with pdfFonts(). - TlwgMono already registered with pdfFonts(). - TlwgTypewriter already registered with pdfFonts(). - Tlwg Typist already registered with pdfFonts(). - Tlwg Typo already registered with pdfFonts(). - Ubuntu already registered with pdfFonts(). - Ubuntu Light already registered with pdfFonts(). - Ubuntu Condensed already registered with pdfFonts(). - Ubuntu Mono already registered with pdfFonts(). - More than one version of regular/bold/italic found for Umpush. Skipping setup for this font. - No regular (non-bold, non-italic) version of Uroob. Skipping setup for this font. - utkal already registered with pdfFonts(). - Vemana2000 already registered with pdfFonts(). - Waree already registered with pdfFonts(). - #+end_example -** Read csv - #+begin_src R :results output :session *R* :exports both -mad = function(x) { mean(abs(x)) } -raw_data <- read.csv("rsdft.csv") -ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")] - -tmp <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")] - -get_ref = function(name) { - l <- subset(ref,(Molecule == name))$"AtomizationEnergy" - ifelse( length(l) == 0, 0.,l[1]) -} -raw_data$ref <- sapply(raw_data$"Molecule", get_ref) -raw_data$ae.diff <- (raw_data$"AtomizationEnergy" - raw_data$ref) * to_kcal -summary(raw_data) - - #+end_src - - #+RESULTS: - #+begin_example - - Basis Method Mu Molecule - : 55 CIPSI :1071 :1127 BeH : 48 - CBS : 67 DMC :1005 0.00 : 402 C2H2 : 48 - VDZ-BFD:1340 B3LYP : 201 0.25 : 402 C2H4 : 48 - VQZ-BFD: 804 BLYP : 201 0.50 : 402 C2H6 : 48 - VTZ-BFD: 937 CCSD(T): 201 1.00 : 268 CH : 48 - PBE : 201 inf : 267 CH2_1A1: 48 - (Other): 323 (Other): 335 (Other):2915 - TotalEnergy TotalEnergyErr AtomizationEnergy AtomizationEnergyErr - Min. :-919.5146 Min. :0.0000 Min. :0.0000 Min. :-75.1781 - 1st Qu.: -22.8949 1st Qu.:0.0002 1st Qu.:0.1396 1st Qu.: -2.3366 - Median : -14.9619 Median :0.0007 Median :0.2691 Median : 0.0002 - Mean : -20.3387 Mean :0.1276 Mean :0.3257 Mean : -2.7038 - 3rd Qu.: -6.7175 3rd Qu.:0.2046 3rd Qu.:0.4622 3rd Qu.: 0.0006 - Max. : -0.1742 Max. :1.1423 Max. :1.1520 Max. : 21.7947 - NA's :55 NA's :1283 NA's :393 NA's :1319 - Ndet ref ae.diff - Min. : 0 Min. :0.00000 Min. :-70.6994 - 1st Qu.: 23 1st Qu.:0.09243 1st Qu.: -5.7936 - Median : 394 Median :0.24300 Median : -0.2783 - Mean : 1176081 Mean :0.29079 Mean : -3.6401 - 3rd Qu.: 41778 3rd Qu.:0.42940 3rd Qu.: 0.0000 - Max. :19555662 Max. :1.13690 Max. : 12.6322 - NA's :1232 NA's :393 - #+end_example - -** Figure energy H2O - #+NAME:tab1 - | $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E(DMC) | Error | - |------+--------------+--------+----------------+--------------+---------+----------------+--------------+------------+--------------| - | 0.00 | 0.0000000000 | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | -17.253051 | 0.0001360408 | - | 0.20 | 0.1666666700 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | -17.253258 | 0.0002422793 | - | 0.50 | 0.3333333300 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | -17.253631 | 0.0003054387 | - | 0.75 | 0.4285714300 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | -17.254931 | 0.0003102050 | - | 1.00 | 0.5000000000 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | -17.256066 | 0.0002854243 | - | 1.75 | 0.6363636400 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | -17.259109 | 0.0003141832 | - | 2.50 | 0.7142857100 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | -17.259352 | 0.0003585575 | - | 3.80 | 0.7916666700 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | -17.258380 | 0.0003634440 | - | 5.70 | 0.8507462700 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | -17.257471 | 0.0003785489 | - | 8.50 | 0.8947368400 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | -17.256792 | 0.0003731954 | - | inf | 1.0000000000 | 255971 | -17.257373 | 0.0003928008 | 1631982 | -17.2638832283 | 0.0002702253 | -17.257373 | 0.0003928008 | - #+TBLFM: $2=$1/($1+1) ;%15.10f - - #+begin_src R :var data=tab1 :results output :session *R* :exports both -str(data) -data$X -data$X..mu. - #+end_src - - #+RESULTS: - #+begin_example - - 'data.frame': 11 obs. of 10 variables: - $ X..mu. : num 0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ... - $ X : num 0 0.167 0.333 0.429 0.5 ... - $ N_.det. : int 11 23 1442 3213 6743 54540 51691 103059 102599 101803 ... - $ E.DMC. : num -17.3 -17.3 -17.3 -17.3 -17.3 ... - $ Error : num 6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ... - $ N_.det..1: int 23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ... - $ E.DMC..1 : num -17.3 -17.3 -17.3 -17.3 -17.3 ... - $ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ... - $ E.DMC..2 : num -17.3 -17.3 -17.3 -17.3 -17.3 ... - $ Error.2 : num 0.000136 0.000242 0.000305 0.00031 0.000285 ... - - [1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857 - [8] 0.7916667 0.8507463 0.8947368 1.0000000 - - [1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50 Inf - #+end_example - - #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* -vdz = data["X"] -vdz$"E" = data$"E.DMC." -vdz$"E.lo" = data$"E.DMC." - data$"Error" -vdz$"E.hi" = data$"E.DMC." + data$"Error" -vdz$Basis = "VDZ-BFD, srPBE" -vdz.spline_int <- as.data.frame(spline(vdz$X, vdz$E)) - -vtz = data["X"] -vtz$"E" = data$"E.DMC..1" -vtz$"E.lo" = data$"E.DMC..1" - data$"Error.1" -vtz$"E.hi" = data$"E.DMC..1" + data$"Error.1" -vtz$Basis = "VTZ-BFD, srPBE" -vtz.spline_int <- as.data.frame(spline(vtz$X, vtz$E)) - -lda = data["X"] -lda$"E" = data$"E.DMC..2" -lda$"E.lo" = data$"E.DMC..2" - data$"Error.2" -lda$"E.hi" = data$"E.DMC..2" + data$"Error.2" -lda$Basis = "VDZ-BFD, srLDA" -lda.spline_int <- as.data.frame(spline(lda$X, lda$E)) - -d = rbind(lda,vdz,vtz) -str(vdz) - -breaks <- data$"X" -labels <- data$"X..mu" -labels[9] <- "" -labels[11] <- TeX("$\\infty$") - -p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill=Basis )) -p <- p + geom_smooth(span=.5, se=FALSE, color='darkgrey') -p <- p + geom_ribbon(alpha=0.5) -p <- p + geom_point() -#p <- p + geom_line(data = vdz.spline_int, aes(x = x, y = y)) -p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, labels=labels) -p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-17.266,-17.252,0.002)) -p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.20, .20), legend.title = element_blank()) -p - - #+end_src - - #+RESULTS: - [[file:/tmp/babel-eZHQur/figureu3DiHX.png]] - - #+begin_src R :results output :session *R* :exports both -pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5) -p -dev.off() - #+end_src - - #+RESULTS: - : - : `geom_smooth()` using method = 'loess' and formula 'y ~ x' - : - : null device - : 1 - -** Figure energy F2 - #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* -data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == "F2" & Mu != "opt")) -vdz = data["Mu"] -vdz$"Mu" <- as.numeric(levels(factor(data$"Mu"))) -vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.) -vdz$"E" = data$"TotalEnergy" -vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr" -vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr" -vdz$"Ndet" = data$"Ndet" -vdz$"Basis" = "DZ" -vdz$"X"[7] <- 1. -vdz$"Mu"[7] <- TeX("$\\infty$") -vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) - -breaks <- vdz$"X" -labels <- vdz$"Mu" -labels[7] <- TeX("$\\infty$") -d <- vdz - -p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill="red")) -p <- p + geom_smooth(span=.75, se=FALSE, color='darkgrey', show.legend=FALSE ) -p <- p + geom_ribbon(alpha=0.5, show.legend = FALSE) -p <- p + geom_point(show.legend=FALSE ) -p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, labels=labels) -p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-48.45,-48.42,0.005)) -p <- p + theme(text = element_text(size = 20, family="Times")) -p - - #+end_src - - #+RESULTS: - [[file:/tmp/babel-eZHQur/figurelfrK3p.png]] - - #+begin_src R :results output :session *R* :exports both -vdz -pdf("../Manuscript/f2-dmc.pdf", family="Times", width=8, height=5) -p -dev.off() - #+end_src - - #+RESULTS: - #+begin_example - Mu X - 889 expression(0, 0.25, 0.5, 1, 2, 5, paste("", "", infinity, "")) 0.0000000 - 956 0.2000000 - 1023 0.3333333 - 1090 0.5000000 - 1157 0.6666667 - 1224 0.8333333 - 1291 1.0000000 - E E.lo E.hi Ndet Basis - 889 -48.41951 -48.41995 -48.41907 23 DZ - 956 -48.42197 -48.42239 -48.42155 8 DZ - 1023 -48.42486 -48.42568 -48.42403 1743 DZ - 1090 -48.43245 -48.43273 -48.43216 11952 DZ - 1157 -48.44106 -48.44179 -48.44033 829438 DZ - 1224 -48.44532 -48.44737 -48.44327 5326459 DZ - 1291 -48.43758 -48.44037 -48.43479 8302442 DZ - Warning message: - In format.data.frame(x, digits = digits, na.encode = FALSE) : - corrupt data frame: columns will be truncated or padded with NAs - - `geom_smooth()` using method = 'loess' and formula 'y ~ x' - - null device - 1 - #+end_example - ** Overlap with Jastrow optimized wf *** H2O Parameters of the Jastrow: @@ -6062,7 +7626,6 @@ C2 #+end_example *** Plot - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf) X <- Mu/(Mu+1.) @@ -6118,283 +7681,6 @@ dev.off() : png : 2 -** On-top pair density - #+begin_src gnuplot :file output.png -#set terminal pdf -#set output "on-top-mu.pdf" -set xlabel "distance from O" -set ylabel "on-top pair density" -plot "H2O_1.e-6.density" w l title "n2(r,r), {/Symbol m}=0", \ - "H2O_0.25.density" w l title "n2(r,r), {/Symbol m}=0.25", \ - "H2O_0.5.density" w l title "n2(r,r), {/Symbol m}=0.5", \ - "H2O_1.0.density" w l title "n2(r,r), {/Symbol m}=1.0", \ - "H2O_1e6.density" w l title "n2(r,r), {/Symbol m}=10^6", \ - "H2O.density" w l title "n2(r,r), Jastrow" - #+end_src - - #+RESULTS: - [[file:output.png]] - -** One-body density - - #+begin_src gnuplot :file output.png -#set terminal pdf -#set output "density.pdf" -set xlabel "distance from O" -set ylabel "Density" -plot "H2O_1.e-6.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0", \ - "H2O_0.25.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0.25", \ - "H2O_0.5.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0.5", \ - "H2O_1.0.density" u 1:3 w l title "n2(r,r), {/Symbol m}=1.0", \ - "H2O_1e6.density" u 1:3 w l title "n2(r,r), {/Symbol m}=10^6", \ - "H2O.density" u 1:3 w l title "n2(r,r), Jastrow" - #+end_src - - #+RESULTS: - [[file:output.png]] - -** Optimal mu -*** Table - Find the optimal $\mu$ in VDZ-BFD for each molecule and atom, making - a spline interpolation of the total energy wrt $\mu$. - - #+begin_src R :results output :exports both :session *R* -rows <- list() -j <- 0 -for (mol in levels(ref$"Molecule") ) -{ - data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == mol & Mu != "opt")) - data$"Mu" <- as.numeric(levels(factor(data$"Mu"))) - vdz <- data["Mu"] - vdz$"X" <- data$"Mu"/(data$"Mu"+1.) - vdz$"E" <- data$"TotalEnergy" - vdz$"E.lo" <- data$"TotalEnergy" - data$"TotalEnergyErr" - vdz$"E.hi" <- data$"TotalEnergy" + data$"TotalEnergyErr" - vdz$"Basis" <- "DZ" - vdz$"X"[7] <- 1. - vdz$"Mu"[7] <- TeX("$\\infty$") - vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) - vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101)) - vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101)) - Emin = min(vdz.spline_int) - i <- which(vdz.spline_int$y == Emin) - x <- vdz.spline_int$x[i] - Eerr <- (vdz.spline_int_hi$y - vdz.spline_int_lo$y)[i] - mu <- x / (1-x) - dat <- data.frame("Molecule"=mol, "Mu"=mu, "TotalEnergy"=Emin, "TotalEnergyErr"=Eerr) - j <- j + 1 - rows[[j]] <- dat -} -mu_opt = do.call(rbind, rows) -mu_opt - - #+end_src - - #+RESULTS: - #+begin_example - - Molecule Mu TotalEnergy TotalEnergyErr - 1 Be 0.9607843 -1.0079614 2.173233e-05 - 2 BeH 0.5625000 -1.5805161 4.068057e-04 - 3 C 2.8461538 -5.4320135 2.059806e-04 - 4 C2H2 2.1250000 -12.4978013 1.693722e-03 - 5 C2H4 2.0303030 -13.7496647 3.523223e-03 - 6 C2H6 2.0303030 -14.9862617 3.724296e-03 - 7 CH 2.1250000 -6.0641416 4.574218e-04 - 8 CH2_1A1 3.3478261 -6.7168953 1.009787e-03 - 9 CH2_3B1 3.1666667 -6.7315432 8.764694e-04 - 10 CH3 1.2727273 -7.4162297 5.308939e-04 - 11 CH3Cl 3.5454545 -22.5123920 4.244907e-03 - 12 CH4 1.7777778 -8.0950234 7.120921e-04 - 13 Cl Inf -14.9623070 5.120000e-04 - 14 Cl2 2.5714286 -30.0152821 4.434831e-03 - 15 ClF Inf -39.2471030 2.942000e-03 - 16 ClO 2.7037037 -30.9557206 3.401803e-03 - 17 CN 2.3333333 -15.5136584 1.488025e-03 - 18 CO 2.4482759 -21.7422902 1.696402e-03 - 19 CO2 Inf -37.8388280 3.554000e-03 - 20 CS 3.7619048 -15.8228209 2.003207e-03 - 21 F 3.1666667 -24.1949308 7.392111e-04 - 22 F2 4.8823529 -48.4453257 4.050066e-03 - 23 H 0.0000000 -0.5000310 3.600000e-05 - 24 H2CO 2.7037037 -22.9171504 3.310751e-03 - 25 H2O 2.2258065 -17.2591427 1.461277e-03 - 26 H2O2 13.2857143 -33.2120191 4.669681e-03 - 27 H2S 2.4482759 -11.4106146 3.902506e-04 - 28 H3COH Inf -24.1332880 2.934000e-03 - 29 H3CSH 2.4482759 -18.2993314 4.556780e-03 - 30 HCl 3.3478261 -15.6303711 1.893109e-03 - 31 HCN 2.3333333 -16.2207532 1.825870e-03 - 32 HCO 2.0303030 -22.2673034 3.309960e-03 - 33 HF 2.3333333 -24.9104641 1.191899e-03 - 34 HOCl 4.5555556 -31.6166964 4.824617e-03 - 35 Li 1.0000000 -0.1963480 2.000000e-05 - 36 Li2 0.7241379 -0.4314668 3.606647e-05 - 37 LiF 2.5714286 -24.6088294 1.550953e-03 - 38 LiH 2.4482759 -0.7887656 3.051500e-05 - 39 N 3.0000000 -9.7986423 3.119161e-04 - 40 N2 2.1250000 -19.9524865 1.049009e-03 - 41 N2H4 2.1250000 -22.2699021 4.249432e-03 - 42 Na 0.6129032 -0.1821443 2.783626e-05 - 43 Na2 0.0000000 -0.3911310 1.820000e-04 - 44 NaCl 1.1276596 -15.3111605 5.178434e-03 - 45 NH 2.3333333 -10.4264841 7.975760e-04 - 46 NH2 2.1250000 -11.0809890 1.361988e-03 - 47 NH3 1.8571429 -11.7605194 3.873311e-04 - 48 NO 2.3333333 -25.9345353 2.074652e-03 - 49 O 2.7037037 -15.9017109 5.379650e-04 - 50 O2 4.2631579 -31.9858780 2.794749e-03 - 51 OH 2.8461538 -16.5657619 1.069541e-03 - 52 P 2.5714286 -6.4727488 3.693117e-04 - 53 P2 2.8461538 -13.1215881 2.096992e-03 - 54 PH2 Inf -7.7124550 8.060000e-04 - 55 PH3 Inf -8.3503240 1.756000e-03 - 56 S Inf -10.1249220 3.820000e-04 - 57 S2 6.6923077 -20.4034041 3.266097e-03 - 58 Si Inf -3.7651370 1.260000e-04 - 59 Si2 4.0000000 -7.6457229 9.500469e-04 - 60 Si2H6 3.5454545 -11.3730815 3.866939e-03 - 61 SiH2_1A1 6.1428571 -5.0079099 8.651497e-04 - 62 SiH2_3B1 7.3333333 -4.9746405 7.553294e-04 - 63 SiH3 Inf -5.6243160 1.250000e-03 - 64 SiH4 2.5714286 -6.2776917 9.959756e-04 - 65 SiO 3.7619048 -19.9634153 1.961472e-03 - 66 SO Inf -26.2122290 4.822000e-03 - 67 SO2 3.0000000 -42.2998947 6.613181e-03 - #+end_example - -*** Atoms - Average percentage of the difference E_{DMC}(KS) - E_{DMC}(FCI) for all - atoms. - - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* -atoms = c("Be", "C", "Cl", "F", "N", "O", "P", "S", "Si") -mid <- rep(0.,7) -hi <- rep(0.,7) -lo <- rep(0.,7) -x <- rep(0.,7) - -for (atom in atoms) { - data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == atom)) - vdz = data["Mu"] - data$"Mu" <- as.numeric(levels(factor(data$"Mu"))) - vdz$"X" = data$"Mu"/(data$"Mu"+1.) - vdz$"E" = data$"TotalEnergy" - vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr" - vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr" - vdz$"Basis" = "DZ" - vdz$"X"[7] <- 1. - vdz$"Mu"[7] <- TeX("$\\infty$") - # vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) - # vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101)) - # vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101)) - - # vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) - # vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) - # vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) - - # mid <- mid + vdz.spline_int$y - # hi <- hi + vdz.spline_int_hi$y - # lo <- lo + vdz.spline_int_lo$y - # x <- vdz.spline_int$x - - mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) - hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) - lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) - x <- vdz$"X" -} - -out = data.frame(mid) -out$mid <- mid / length(atoms) -out$hi <- hi / length(atoms) -out$lo <- lo / length(atoms) -out$x <- x - -breaks <- vdz$"X" -labels <- vdz$"Mu" -labels[7] <- TeX("$\\infty$") - -p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) ) -p <- p + geom_point() -p <- p + geom_ribbon(alpha=0.5) -p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) -p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"), breaks=seq(0.,1.,0.2)) -p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) -p - #+end_src - - #+RESULTS: - [[file:/tmp/babel-sCda1y/figureKJcMbI.png]] - -*** Molecules - - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* -molecules <- c("BeH", "C2H2", "C2H4", "C2H6", "CH", "CH2_1A1", "CH2_3B1", "CH3", "CH3Cl", "CH4", "CN", "CO", "CO2", "CS", "Cl2", "ClF", "ClO", "F2", "H2CO", "H2O", "H2O2", "H2S", "H3COH", "H3CSH", "HCN", "HCO", "HCl", "HF", "HOCl", "Li2", "LiF", "LiH", "N2", "N2H4", "NH", "NH2", "NH3", "NO", "Na2", "NaCl", "O2", "OH", "P2", "PH2", "PH3", "S2", "SO", "SO2", "Si2", "Si2H6", "SiH2_1A1", "SiH2_3B1", "SiH3", "SiH4", "SiO") -molecules <- c("H2O") -molecules <- c("CH2_1A1") -molecules <- c("F2") -mid <- rep(0.,101) -hi <- rep(0.,101) -lo <- rep(0.,101) -x <- rep(0.,101) - - #mid <- rep(0.,7) - #hi <- rep(0.,7) - #lo <- rep(0.,7) - #x <- rep(0.,7) - -for (molecule in molecules) { - data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == molecule & Mu != "opt")) - vdz = data["Mu"] - vdz$"Mu" <- as.numeric(levels(factor(data$"Mu"))) - vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.) - vdz$"E" = data$"TotalEnergy" - vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr" - vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr" - vdz$"Basis" = "DZ" - vdz$"X"[7] <- 1. - vdz$"Mu"[7] <- TeX("$\\infty$") - vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) - vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101)) - vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101)) - - vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) - vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) - vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101]) - - mid <- mid + vdz.spline_int$y - hi <- hi + vdz.spline_int_hi$y - lo <- lo + vdz.spline_int_lo$y - x <- vdz.spline_int$x - - # mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) - # hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) - # lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7]) - # x <- vdz$"X" -} - -out = data.frame(mid) -out$mid <- mid / length(molecules) -out$hi <- hi / length(molecules) -out$lo <- lo / length(molecules) -out$x <- x - -breaks <- vdz$"X" -labels <- vdz$"Mu" -labels[7] <- TeX("$\\infty$") - -p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) ) -p <- p + geom_line() -p <- p + geom_ribbon(alpha=0.5) -p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) -p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}")) -p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) -p - #+end_src - - #+RESULTS: - [[file:/tmp/babel-RBQjE9/figureD9kKIs.png]] - ** Fraction of determinants #+begin_src R :results output :exports both :session *R* @@ -6421,6 +7707,75 @@ for (method in methods) { #+RESULTS: +** Figure energy F2 + #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == "F2" & Mu != "opt")) +vdz = data["Mu"] +vdz$"Mu" <- as.numeric(levels(factor(data$"Mu"))) +vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.) +vdz$"E" = data$"TotalEnergy" +vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr" +vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr" +vdz$"Ndet" = data$"Ndet" +vdz$"Basis" = "DZ" +vdz$"X"[7] <- 1. +vdz$"Mu"[7] <- TeX("$\\infty$") +vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101)) + +breaks <- vdz$"X" +labels <- vdz$"Mu" +labels[7] <- TeX("$\\infty$") +d <- vdz + +p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill="red")) +p <- p + geom_smooth(span=.75, se=FALSE, color='darkgrey', show.legend=FALSE ) +p <- p + geom_ribbon(alpha=0.5, show.legend = FALSE) +p <- p + geom_point(show.legend=FALSE ) +p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, labels=labels) +p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-48.45,-48.42,0.005)) +p <- p + theme(text = element_text(size = 20, family="Times")) +p + + #+end_src + + #+RESULTS: + [[file:/tmp/babel-eZHQur/figurelfrK3p.png]] + + #+begin_src R :results output :session *R* :exports both +vdz +pdf("../Manuscript/f2-dmc.pdf", family="Times", width=8, height=5) +p +dev.off() + #+end_src + + #+RESULTS: + #+begin_example + Mu X + 889 expression(0, 0.25, 0.5, 1, 2, 5, paste("", "", infinity, "")) 0.0000000 + 956 0.2000000 + 1023 0.3333333 + 1090 0.5000000 + 1157 0.6666667 + 1224 0.8333333 + 1291 1.0000000 + E E.lo E.hi Ndet Basis + 889 -48.41951 -48.41995 -48.41907 23 DZ + 956 -48.42197 -48.42239 -48.42155 8 DZ + 1023 -48.42486 -48.42568 -48.42403 1743 DZ + 1090 -48.43245 -48.43273 -48.43216 11952 DZ + 1157 -48.44106 -48.44179 -48.44033 829438 DZ + 1224 -48.44532 -48.44737 -48.44327 5326459 DZ + 1291 -48.43758 -48.44037 -48.43479 8302442 DZ + Warning message: + In format.data.frame(x, digits = digits, na.encode = FALSE) : + corrupt data frame: columns will be truncated or padded with NAs + + `geom_smooth()` using method = 'loess' and formula 'y ~ x' + + null device + 1 + #+end_example + ** Figure MAD R DZ #+begin_src R :results output :session *R* :exports both data <- data.frame(ref["Molecule"]) @@ -6566,109 +7921,3 @@ dev.off() : null device : 1 -** Figure MAD DZ TZ QZ - #+begin_src R :results output :session *R* :exports both -data <- data.frame(ref["Molecule"]) -data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.)) -aggregate(ae.diff~Mu, na.omit(data), mad) - #+end_src - - #+RESULTS: - : - : Mu ae.diff - : 1 0.00 4.606710 - : 2 0.25 4.038558 - : 3 0.50 3.743644 - : 4 1.00 5.417523 - : 5 2.00 5.977186 - : 6 5.00 6.176869 - : 7 inf 7.380395 - - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* -data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0.)) -fill <- "#4271AE" -line <- "#1F3552" -d = data[c("Mu","ae.diff","Molecule","Basis")] -d$Mu <- factor(d$Mu) - -labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") ) -labels[7] <- TeX(labels[7]) -labels[8] <- "Optimal" -p <- ggplot(d, aes(x=Basis, y=ae.diff, color=Mu)) -p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"), - labels=c("DZ", "TZ", "QZ") -) -p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)")) -p <- p + scale_colour_discrete(name = expression(mu), - labels = labels) -p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3) -#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE) -p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0) -p <- p + theme(text = element_text(size = 20, family="Times")) -p - - #+end_src - - #+RESULTS: - [[file:/tmp/babel-sCda1y/figureZosjLX.png]] - - #+begin_src R :results output :session *R* :exports both -pdf("../Manuscript/g2-dmc.pdf", family="Times", width=8, height=5) -p -dev.off() - #+end_src - - #+RESULTS: - : - : png - : 2 - -** Figure Ndet DZ TZ QZ - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* -data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0. & Mu != "opt")) -fill <- "#4271AE" -line <- "#1F3552" -d = data[c("Mu","Ndet","Molecule","Basis")] -d$Mu <- factor(d$Mu) - -labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") ) -labels[7] <- TeX(labels[7]) -labels[8] <- "Optimal" -p <- ggplot(d, aes(x=Basis, y=Ndet, color=Mu)) -p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"), - labels=c("DZ", "TZ", "QZ") -) -p <- p + scale_y_continuous(name = TeX("Number of determinants"), trans = "log10", - breaks = c(1, 10, 100, 1000, 1e4, 1e5, 1e6, 1e7), - labels = c("1", "10", "100", "1000", TeX("10^4"), TeX("10^5"), TeX("10^6"), TeX("10^7"))) - -p <- p + scale_colour_discrete(name = expression(mu), - labels = labels) -p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3) -#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE) -p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0) -p <- p + theme(text = element_text(size = 20, family="Times")) -p - - #+end_src - - #+RESULTS: - [[file:/tmp/babel-eZHQur/figureR4vsB9.png]] - - #+begin_src R :results output :session *R* :exports both -pdf("../Manuscript/g2-ndet.pdf", family="Times", width=8, height=5) -p -dev.off() - #+end_src - - #+RESULTS: - : - : Warning messages: - : 1: Removed 2 rows containing non-finite values (stat_boxplot). - : 2: Removed 2 rows containing missing values (geom_point). - : - : null device - : 1 - - - diff --git a/Manuscript/f2-dmc.pdf b/Manuscript/f2-dmc.pdf deleted file mode 100644 index bc67a0b1b1c2a8175235a9dbf22bb133b361a47a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6087 zcmb7IcRbbm{}&-A*^Ba+1Z^}03y5ngBH>6lTuvH}K*AMd6(k@qBckj7duEBF;K3+! zK#zp>^1xxpfC-i2MWujYrX->(6@w+wPNk(}q+~$bPAwwMBmq%XgsEq;9P40*wa4^{?5Nyyd*+kDbdsHZ!BX8P24vWGdq*pZM+cgID~Y@|Uvu#7dH=8z zZjCZf5q2n7OATd0wW^LyO=WRqVxd0BY3Tu@Np3hrTs)4PURpRJs)+soI8`$&mJ5)+Bt2cuDL`lhI{Y=>RP^Zl(K|SX!AWf@{*uch(NH_EoIf~aD!sRk7d*(tMG&wt3}x6-1Z3CE1Yxm zitnX*MzmO2lkisTSD;IZZlAyYCLR1hn*T1f`o9{R>LVN2PhL5#xD8QGY|r+A)88Cu z%5E|2IyT|vk{M!RSrAYS(3t@hBF_NS_g!Uf*pxUcjXtbrkFjm)aa?GCwe zf(#i~4^7VWkKJQpb?=L|s=A9weesZ84?mL_agTC3Q$F60V5EZs(AAWOxO=ENqa&D3Vdc?f- z&4(m9DASoiR$c3wh0=Z6o17c^-r*Z_2QN1Si}dEavezEr^uIq?x5qiu$u&QpVx{A0 zs04cgAMIncWv=V?*u5BXWt4C9z;P&C0J@RcC36m9y<1t_B$LnR;8gFFsecz6gM7t4 zjjJpeQ`ETKtgbr4Df?-R1#AOgyX0^`F^WT-X@y-TxWQTY8SxUwsHRomtH3(tBXAp{ z$0;L*PtI2XnP81b zbC3n9- zw}&owy={Rf?KCZtSa-ej? z`#}>2MRUs8d6S9CN^#|TP4{=v;DCf()43&#{5z|lsmA5JD?)WQx=Uq74pLUiU-gpb z1I?W-@NCbNdI(hAD&2h5)if1-AgQXFX^V~_{NU4&+m{}`)vRN&+FSgVdH-xh+Yr{J@;svozi6bE%a3}Qw*9yCAp zWBuB46iE~c3o4F!8Phb9@lkkXsAzFg*40Ug>6`1`l!njo(i&&f{HUi@%ng0@4o|n5 z7B*BlC^YxPOO3set3DZE!cHnKBT`enr^a^W35?!vWq%##^M0nd!Y^QkTx%ky(-&tj zJoqJlbK%1?pQ+Wl6`dl%_R-ZvW3uecHCe%riw~+pYwfMQo{ou@PFJZ^OuMDy-}0Dx@k8h)V%Oox5c1vad`cBjzZ<(`N84s zSL3<0XOs#C%B9ywI!1$7dxFn{K>7oden2V>F~1|)Pe}caq%cFAD;cl{Xb5T!ID$w^ zq=JZv0ANN~R~%ZC=mXfp!82Jo6d;X)JN^c`G|>DBk|4HYEU*;79tN@tumaYH;s}B1 zf`AJsD}!)}01&h+=HMd|K+xC*?GXhaXi&d{JAHlbg9AnnElON;*fksUR1 zHKtcNqOWzH^Dw8^-&dobD0K|M!eLOKKqrFIw)E0AOU&Pc6dwuB(Ml{5iN3VUtY~&O zzjp6=FCKv#CtVBphadYcwA~(tehNI7QPVN#z7Wt?MVIh7jPc1S8&jV zG49UHyI2?L81Qr>UL_@(`!{syQ|SHQ#Nt!9H~4C**nrLLV?AoI4Rqf!u2tHKAm~h! zV<(q4`W^WBTI5x%Q$@>7T9O~h7`4L<+C^+bkyc6MnT`vg%xDDGJh+%eGI!e z@lI?!PJyd7Hqn`%Z*tE@C9?J?CX8}2LcNhVQN-_WjG`02`cCQt*}@esiMc9{43!-B zr5n+2IkVUevw7LU-OB#F{iU50*O5C>{6`%uBI1&`V@5kVj3#5Azl5{N#T_0)yh-7= z6&xkexpjQD(+rO`{*9# zW6S!tB0X`ubdIyTOsl^{wmHM-qKj*(Yyszms{EbIpN*YxKmOp|I|svE8RsNmQwv)e zY(ZLQ{5#BR2N&L>eO8j>uTl_NPI3e{zkKay&Fy1eo2(x)A~&GSU#UX-IX@q%je=d% z(QeH@1)RE3X5Y*m#h9WQp}vuEYlHpi*WCWf8X4D0y z7`W?qKdR@fpkp6lpw|$O+I`*`F%rs?uuB`@;|VUyJa8?vz*+1r6E%}lCJg0ufD(ck zk&$PX3TbuT{ce{zoGm?AViEFEog@5GGY7AEBn8lF7A(GGlOQm`z^KJ(DtK*=sFtQa zJ+Jy~rukjL`w=r)Zd3MC;*^6`bo;c*GtE4>ws`%R55rmV8|)r(;u%YvP2~5)hx0YG zEF$HhQlaJb*S#40Ip)Jnp57ecw1KFF+~Ex7;8e_xfphMEqN|zcbA*Lc_(1{}$S~Ch z5`=Q0mC^c%cbe^am~?ayrl+p$eF5dYG?slM%PI?%bKi{FH0>_P7JJ3dLe@BqbkAkC zb+u2?QBElGr^QI=T4&zwJTz4@#knfK#mf|yg^5MP9|$@nc$BwLD5=KGkv!sD2b3G!k)r&Vre3SA~ir#i>@m>N!j+)kS5`1hVZah zomu8Fn`67h7kR9X_li@FIhgt6M_J2Qu39?$m0W0(<)eLGf9W2VQ;YuPf@fxSd6qd8 z%jt;jQsn7=T?I=8E#DGS%rfJ9J)RTKqsFvG&7#G(#ofg*mf`nJuojiQ)Lz{g+Zp+N zTGIK9o#wc_Qldv#sRVCybech_LApWQi}Sn^hq45^7^bFIkz433>Xy=J$`d+J?pyA8(S5&LF=x&4_TO_^Y4>Ziw!_zR*-keZ z>1CE^P3E>^A|Owb65H>(t|Ia&veYkB(WW z&ZIUT%nPKE^q{9-KP#$4&JghcA%Ki*JM@zALv>rEWaob4{hBdMF#@N!dXiF};<52| z-I8IFdnKz+WZ3fCJh%5OnJM4$@Fb=Y20a3rB3!sVEIfKJD-Q}%Bws&jTpw^)b{MXF zFzMY9KyW8CmA}PY=t(~db*XEpef>2oEGMivs}0@VRgdT@>RV!pX@p=r-O?^-D)}lD zcq@Kb?dxx_{pkN@laDXo@RngrYmRT@%ErpU$+*gyN|M8@V;+IET)Vu6V1B{zLj1+B zZ3gxL_H@0ZrtmxW-0x3nbhtb9If)dq6~4y1uN$mO5TCv6sD5^_Gjfdky~P}P*t$cm zzx>sO7ac>yOT!XDr9lbbP~QZ0+3k84{2}BI7!~F;XY`Y*K4CHn^UPri$uubzMeWmb|>6kd?~RzS`h`dE&BV{eH{6>36p7^ySqW?=^axu`Z!V_8zoR$!nRc-g^49nb zi=>sKa*Chy(@E)YqH|^cvQewpa==QRQ;1!IW0!rV{liDjl)T9oTckqvwuO|1m*LI@iI+;9fcaNSxjC97T6NvZE?NtmwU6PA)_E?6s=(iU8#N&QM!o_! zpMT#7YUm@%XINl(++djafl#|~z0LainSg<-rPzlrv+x~OFRe!VX5YRmKO}A~)d7RP z6)LVFGh_5x;%_S5{P@@uZEaQ_^U$!^(2n1s-w|tCRyGqrHCWS+vo^X|;5L^(@VeT! zy71%Dn;xq>r>*Ti5el6b+WhLa+L>}9q63lx6t;y>x^nA5ZCh29Cv)zVPCpGC4V(^% zVhCu9Z)=mhC5bKYdXP(9c7D>(I_wkFGuViKK)h3aQ;0tDNTg8E?Txv$ry7wLuRM$| z4RGIZ^kgo}$>pAL7*cq3y<2oHepX2JpigOeQ{J8Ni>(Wvpgk&9WQX@Y{VY!|XLDy5 zf5=Exy-uB(o}TEz)EN3Lq+V7b7r-797xA6_E0g{mY15xRs`(DBeJiDs0 z!s{NnJ}`5fc^j(8bcjhQQZTX#rsO!!pDyP=7QKDF$GWC4y?VdbTzB*5#L-!^*Tfdh&ut%AvNGNI$0EtxN%d?LNOCVKnUCxJkjFGY?sfQssjisGVkLzoigU6Gg? z_S`O|y^IYxtH;3()6a5$Jd_E)Lyh^fP z9aca06y82_x9-ii?s@D2<<06BYyLtvr<;$>g2*G1v!36olP_>fS1uGS99K&YoZ39F zx-@?$)+8g4;Zyj^_8&}L;TH{s{8)bJ5WqbXjsR}IXted8H)|Y0gFwdpG(ce5I5#&e zxbdQ`wCn*HS(qn|KqUhTDA;)_k%Glz-6#-*j10_`2rlW!WE=oijUf>U0L+Dir8$C;Xbc8iqCsG;IIt8MM+RV01R}*1>juC` zJ56Fh;ef}Zf3tf~3GQeT)f11VQUDmyok+l*1FNBTGLvb{-SM~W-;PrFNyNXe|8|4~ z%!2Ad+1UotjG#g>Mtg!Sf!bncF5i9Z&|YrZU>h!IaL@M-`QMQo|3gmX?>Q}To>;P^ zInfhMfWUrE8=(D8zwaP-q|E907_O? zS{85ve%X+qxTAdl!Y>;F1zzUAZAiE@xMTg74e@6z5(%oTfBQ)z!P)+Dx0rl_Cd=wHIhsTn@Z94$7 t!1-apnF6qr1UDk6yLXhaIgv;Keo1381x=#tOkWlyuK*Dh)iKe9{0A)^MJ@mU diff --git a/Manuscript/g2-dmc-qz.pdf b/Manuscript/g2-dmc-qz.pdf deleted file mode 100644 index e3213742cc593e827615a0a3c3938db4ae26ad24..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7869 zcmb7}XIN8Pv&Rtx4^io;C`v#;Kp_PP0Y#8rq=w!kh5(Tg2tnz+NfSirRWuYuL_m6z z-m5f`E(i!HMLOOcJ)YzHdhdt3zhtf1^Pe?q*3R>+-!nX#ateYlArTOd@3ilXZ?|v1 z2>}EHL&5mlcR<&!fgrL3ESiYJ+smPeSTLWQ1RM&7LdD=v7*Z4g7v~2-)bJMn=Q|x7 z(H2l?gB1yA2WuS039R8vbZ{mDGED;B!Wn}lklzXmi3o`RwjXQZ$tHf#_3I$4y#+Z7 z_&?czAv&%OSTIBuO+?$`t-ugXv=!C~EDShkgZ~wX{UIRxk-Z66d*a{j5LvuE5turG zkw4@RZLAaCnScS}iTqbQvcs=(+{D^j5v{?(!eXLehyu=*2lkt_WRfSs@>ixhtPxd zjl;MJ?|rD};YW*w2bQDX57%6Iyw?|e_7{>Srt@8Qw-z3FCw6Sa#iUecc}t~T5#H`x zU>)RmbJ!?hCDjN`5|Q7954D~X4ko^n71p089YEZ+7q_I8si009^GD+CDe{&R=clu> zP#rq&1sj|DvjS~VsixQat>+3q6tw@ZujZK}Iw~pI%F$zmymw9%)>o zYYpprVA~^lu3Ml&4*C$3LZfXkscRzI~DiO6ghYDiVc~bG!lBzMC9gT zcxA(u@2KuLQ^XQy$)ORcFx#)|nsex~vpKWS98-VPq-C=2c3xpdVDjK8W7ma+mm2Nt z<>ppaIfoKi29Fyy<7$RK&%b`I)#>Pe=4s{#C(P`eX}c=(gG(AqGBZoA?>bb zX5)(6`O2cK^RP+)vdK}g`oPL95A)eXX)~)hLeE~eEpFcaAgL-_4rGz4vEt zrykNct=#6(<8;|oYdpC1-pkJJJwzRH^7BcLeTxS%I!OZsweo`Q$3sI%Qn@-d}NY<}0u+YXdLqsPpTQxwltF6fdr`$ju?r zU5^(O4_#c%9*vHvnO|m)sjZ9>4RB8pKMFm+o|=0*btLVXXntSI@#pH{5a?>Qz}(%g zq6ht!=*DRGusOpn`uKY~C)cA4M`eAB8R84GSX9L=$F&~Yq*^Nmj_LZkk|G}2KBf)s zaL*-ls?9|wUF=@=E1Q{1`Qg=}EN#lw&QEJ%p{6c=0lu0eFn2_Ou~5U)E5%hQp(KRZ zQkj(-e<`G_klO40Qio^Yrpl(lq+2dwmX1rE_ zi#(JvBWJ$CkUp$(_L8#u+AB0ayK!l1Zjr;OYUKofZih~vr$pN+x7@)>qtpZN@_Z*- z`!{mjP}jyNQPPK32exk-`m{~gR&oUTQzz@d(#j8CK{^Ws9UIRJPh^i8LSi{x7%Vz%yk&({M;BZAi{@PP`XY@@Prb_ah zij7V>J>ZdUlt2cT^k7RNy{#!)uS=SpceDd<{=$_Pj zTA4k6S$6^HBq7imxqhcIqxGYJ_EL_DuK$cJYvg+0wN<0X`;TSk&gqurg9|lVGc_ZV zKRjLBgBD~7Y_X!)T(ci?^e1Yt)`*@zmmsX$KBh6!{_?p^DvZfaaU7$l`!%vK+#jD{57w05(bLJRvilZmEU2S~tbu2^yr*h}4XJA#Q@_TVok)44e@C|4WPnC}b zu)I(ihrdwrtgB7QQMvVmQa&?V-pZ8uW?x+k;4<0b??`&vMf(+&mB6*rOqSh6`R`d{ zeQgT7vzz(0eLV}LI2*S_${PE-f~Jt!B3c-27@g zS{1)%QFz`Z;BmNY+>y`OZ5tQa*&bF1D7#~YnUE7G)BHPc2?6>cK^6M=JMBps8eGuXRsAxvMO`);-q-E!jqz;(#YH~=HrpPE)?e}*O^LP zZ)(!&E6+scCL>2fO$$P{j?RguB-Icqfsg*yYnEFvB+yQ>E}zkQ*>T7GoKc1nf&=~* z$4=SK+f*|b-yId*Q9eQ?;{q+NNbUUSVa$HPYg?UX3F#jglreSZhZ9SZg)XixMC~Z( zg4o{#F<~K}@4iqmU%_4G^@27U#=C=2a_Bql8Q2oCVTD$k%s+SPpBC#*9PA}opEV8 zqH(6lT^3~?S$N?k_;!V`NFc8HK4MH$Q+*F<-F8*Gt?kC0UN{GhT3s~keu_TK=q#OD zUHNo_ER@gzWl!{rxX~rSwo}^ZVBKc?0NES+qN%az1}f?x=Sh>ropnP9ub<4 z*5eH*-OLRBn-#ts%nsxGT|F#tI6GW3KAYtm5KtJ8;0-;pW^D~3Nfy~~>4BmE-Gw2B z_XqS}dlnt6LpPHZF8F!45s)IqPyM$kGDGMhf=K40(Sh~2>$p+CxiW`Z!MAvX9Bl8w zN$TqjY%B}ye(iFz(INUE1zFS=3fv2X?$IQmY~cJso zL{J%p9}VbA>gx-1YJn``wRFnWB_iyJpd8cG`VTkxA0U9S#b`E3z~&lzBBhfwDptdI zf-Mm=GFf_g0?nv+{cNINu3>YBypJVPBry8w+FO-q4fhklB$+qE-HshbCkVjiIEQE& zXcjlBGWf@?-Yr#1@(xr*F(9Q;z3r|2Q^0Y|*v1@bal~7L-kjIpkD!cX2XYx87)l@I zIWESY__oNs-jJ2?G;lBRTx=GMA&e%^#%O#cL^2_*QJzc?2(8-Tz)}SNqS|O2wjpNiSr09+#}io zFmFw^fGLv*Oi%=SlHcjZZhymMWSKC68W((bk`typ8jL}yX4B}Xd*IEH2TVHet`E;3*^PslIS$t`A%>@6bMQ?Qz?vSq;+a}t{c)}Z3}`4 z(I!#_2+qAw#GnjBXCbCheae971}a)+gJ%B7YPcGwYp4}hRGFve=mbU5Gz*uRe@-8N zgIFzTn^C@fm6iQETe^qiZlgEHw}XkQ#m}zCCBLspS3BjU#d1U<-fLX02p#b1SUT@> zZ!rCNlBDYG)(vg1iI;BQpJ&Wp zuMj%?HoJM8p66DTvFq1aXUf}!lCUawhr~2*%f+3*g#-V7tKA*ng#-8gtGnN-HxA1d zgb(&BHx7$&J;hHD76OA=FLpLdvfAVFwjhR(jj-UnEqe0ry}T`dw(Qdg1Fxu(7m6>X zD{i##%{8IkRCIq(D@SkVtbCaNs-jY?R~OGp9OZdYqZ+mekJ~pM={<3*(#ih?a$D;B z=0PA{bvDmy?{4{&ap|Kyy!ZBE>;qw`?sCulnYbD$jxN_vbII-F$HrlAtjxv@CGi{r zZ?;UEYgXcx-h4DHT{ftE@7UB@RI4v>bN#T!)9Y}}1KFEjqWMNqA<}AhGyf~Mdb`>8 zne{Y|2`Nw4%CeJ4tm?TT6zTBZE_=0TxC;O@AXpGTHqiIRHR0C@c|d3;_@r zSOM!oGzCEv04fAuy9O{F3=AVj(FTTaFpP}Ea$*oU>|GoNOAZQA2hbPtH^9P0#Sy@E{sdTZ zwf+Ivl-PSZsF72_-Bn^$nhzO5ANAN+Yf~zntWt^=5`fV%sMJPLa3SP$9OSg3Nq@ol zCVetxqYJn~1CMAGEFEQ&8*p@BITx#Jk;gVs>AKpPG{LduWs_Fb{lRM0bFiEuYTuvw z?M(w(pA#7dEK~E1ArWC#=Eshl_(DNtOEKwCSSWL9TY)lx(qlN>Hi3EjbX7SWcxO+b zUn;zg;(OYoGD9vHg=T#C{Mz=23ESybq@;c_Pl-lr{2LLqE~rWum!ThAFUD!@im}JH z1T4MyIy~SSTf0-&H1^Bv*rk~Wai;3q{TRprf0)oxZWF!$^pUJ1c~Z*8~+55yKod)!nT& zAJ*6br4x&|I1L+4U^8T&B2ZX%?;EnX+OfUnx;l&$M?&oc?W*|(yiNC$9&X)@H4E@w zVUy$7uK%X*m2i^c6$x8BvKwrNW2G=%I-*%|5Zq}Fp$L6l?M&zCc%j_GOuJ$Fiq+-k zV`C<&N78KgA)i)v)9AcqZ+UcUSASUjh;~_zK|UnHWX;6vE!{|R4J}>M4m&62(t@`+ zjvYE*IK{ZnT^#~>Brn%ax(U7+TWs9I973HS6C}Nzmbgt{fB1ByEcX8BHe*k$0p&B! zv(jD{DEI^z!L;rcmwQ${k2fh&?R19qCd8-gb^9H9>X+U;Y&pg49f?ttgO@UCb$w3U zH=+~)Q^-qGElQvJM8#Zt^i3^eDFyu`73B@SkfV;~ut`6bs3UUV(=0y4>1Q7K<(Xf~ zrg2VZ6!AwmoFV#RCPk3PgnZl0kB%MDhSH__@P7eyNHYWkwlJ`22NS`vE$puY4WiD? zQc=q?YO+82i$_*QiIP=%DP238JvV4E!}62yCqClYa*C6(CFxq$OuMXZ$1Xx?Np(iA z7;UKw%{7pJMFyO%YyAR8atQgA)IN5g@?cmA(5R1_WHbOt`DQWtFfd9y34=18daEE4 z?ZQpV$oV{q=_w^ndNk_7Q;xDwrRb~{V-^~Dd6?$SN5|VZSOce@#AfJaATo2cj%lW3 zUmwsN;JX9bWK>hIdD7Y2^@)ObMS?9QOh`dLJ*nsXr@~K+8^~Q&8vhJTI4tsv_f2+Q z)Y`DP2p%#fx!!jLH4E4lZ}K|w{2l>K<*6gOzzZIBR%~uP7@v8Aa9vm zQxCb^pgU>gaLGa6fw`2el4+b_HJrY2{Y(2-?6!gjz1Lq-k!hTK%;B^z1C(S0(1IBc zdlZnWrK&DBxS2LX)EgY0_>=}2C|{Giroqlr&7-Ac$&KLm<>s{GT)vdT^?|Dj9Mh^` zK~K15cynCFo;Qti;!=%Px`2VeQNAxMdY1?Ihyo^BE~F5B5uFVklNa&%1{p4Lj!Iv1 zn9N$0?&mdV89mdJGYS&h(a+{*mKx9cyQn^ztV&? zfiQNKDfeWqx{BxBm6+QY9H}$>>@mD^`ZP&3Q8lbR)3s@Rd;RQuMA>2)!DPwwnf-|p zxsob-?R%#8BHjJ>sOUZEQx#*H1F~|ga_4V!TbT`-aplwH57}CMQ~Ab^Z+PEb(cs<_ zJk9(Owd^#Z-z_#$^6p++_c%Uqg5SHyJL)^)`?(`VN5*{Sd~&3lYajc1-guf$edFB? zdcRIT`8r8X2PN~CZ&4NNC+CmP-wX8X@#$I4*m@gY9~`$L!;oSQK-nKMb# zS*LfejFmZDtGk|ooZ97@k#`Lfx-w{xT)n-`)X0;}qsY{IA9i2x{;GIJGELV;pU<;m z)vQw66`>X8)MNN#_=l@)ka-R6GTz6RBvtOJji+8qm`>G>Uel>PrE@$rYd34~S+)9c zwfAY?_$7I(B&p(};~jOB7)i8y@M7V0cyM7yVQAsg_T;!_69f;4NfawP685^HQDmfh zz^6g(wHZ8dCKeU5&MPLdrIboYh2qW2M%L8YFRgj5*O>Vl)tUAhryIX|V@`ZF-?ppU zll$zsoBmS1kdb6{6TZ{8IG`A3kY&8uz(U6RodR681{u|qbmae|hmVLhYYNuPxZWm2vP^f3Tr}*9lgo4;N@6O%wGUd#i zqJ?^|DX#_J5Gv2k$j(l|L_utx!}F)kYvyn3+9zDR`#&_}KqQ=dyqzW&&GabaP$A5*33wwioj(kTy8iT`5TGqOJK(Veoe^;ybwd~?6x zc-QGjGYiwt<+BbsPPJa?GspHgBxuglTn%OqE{9w-U13WV^Oz3Zd)%*Im7iL1%3-;$ zWj}gqNoxo{u2jld)mpLhNpClAzQoDCd(6=3v}eg|YF}08UgFj{FOh=+(?zi4^+idE zFXnarS21G+m!z=YH@qr8aqgfS1G?naFTPi7=JmV;kuuwM*;gKnNyuuHy8PW_uVZ%P zUX9B>9LjoC^w4Buzdt|eR(8$s_r4YEDsgz@K%Xt&(k!l0%iC#EaLMj_Mf^Qx;j-0& z)yq=xUY~Z(Y@4EwMn0hTMZO28)P7>~QwZPGE5a#L*c~#M)vli6EGW2*d&pbd{W(aA1fP z0eu&^IYOnP|mlBKiXGhBS0(aXgeS!fHQv7<)@Dk+QCu|NaHpdXiWWk z`Tv0*|BsmP-(%|F?66LP+ITy(JqYrv+F;LLALrj&bG5sTxBa~c z|H9ippTRF!0{VP6z)&HCIP&)${*GoptM(6F{Sd%}pit=Vf?q&HZc_dsz@UGw@Ow)C z0@D93__4xo0v7_-5(EXq#6ZBxe?MS^sHm_g*b@AY4GxeY`2pMiV}l`p-T$XeSWFlw z_Iku>_#U42Ga^ZdjnsV2HB4B_06z iAE>R3#}mPT;OAHBL_`yaKTbqUL=*<%;gQ!+0R0cj+~qI; diff --git a/Manuscript/g2-dmc-tz.pdf b/Manuscript/g2-dmc-tz.pdf deleted file mode 100644 index d1aeb3c6e6b9f86e4e752b6ea9c68ae5e054a30e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 9012 zcmb7qc|26@8@C9d$ew+&%QALjFT3nU*_ScKQp`-ozGfE^6_P=Op+fe3%NDX^CrM<< zntjiErk>~d_4_^V`^S6!I_Emqe%<%^+}HOyJceo-!eSzlA#)-9AwyQ~YSk)Z?^Kd~S)nFb75Wkw7xTv_OsEoL%7(_}+QbK?ntcP;=f4(zu@o)vC zj6s_2FtoD^90M}&^gw%h0AhyjC8?lB0%zqZ|-;zcC&_ z&fLg-u)WqgkGQKYHSQNL!2`xirys2_$A=J*C9D$4w#l|VfrLn~aIL8R3_36}zNP2c zYv_h1@gJWyGNRe#RNowGwF&mF7|Sd=YdE>L{$)g{qdfB&?a%E8s+ni^PPccJQ;LHR zhrBn6shX^W0wu>zH^5Y3C%sX$TT!T=_lpmYntE)1`bmv7*{<$-?`+^=5hP7b_0318 z7L8^ptHmKfYf{GDR>jldx#MXx&vWIxKc8iXgY(XeUfnm({&LNZlHS?ZH0+B($}@q= zm6pz)DE-PV;Zfuc`!pwHBgMJ$f?~b;%vQ3n3KiG8Arjebr2nf{1X-TKCYq zx(iY-eJd{r*9)Rw#TM2PR{bby4ryGp4zYYjvHJP3-o_&Xt|j<&1vT^z&iigS`;__* zSrMr>)P88jtA@UCE3Taxkx+A1s`|B*&O3rJf=KP*fH5OUjufpmZ|k1*&|Edkii-aaS1|ZrRJ+<{IA$tRJ^xK%rWNkLHGkAEj`JNWP$aS+1Ft#ZWDx7{#EWjrv5u zBjsGm#}jzAxwVTD{{Hllvd!n+xy8Fyp**i#f~&RaDK1gh<@lW*d_PL-EH2^*=G^M+ zPeCd7@q$Ti)#&{!pEoQ~VrRXTz`Z@>8Arto6S&u_adG*Kx#~(K!-=;6SQa|K9yZ2| zlvTE|%2hsbt8Ncg$Wh+Nr{-&KXM9?@`0-tg;(S@udfABZ$n+N|m+w{ez~qxkT&-QL z>s9Z}B2`0e-@|Sx7BNB>{-$=cG`Qu<2y{BF{W$5j($KQYvuWtqGas$sX(*R|sZNOQ zLj?=75}eBXnd`M@i1qb?424s<2dp39@1A9RUo5hpe*Mc;>uM@+f2q!3X@sHj{mW+Xio9|jQg_q9vW--)lukTdkV7+YDd1>cZD#XC*~m+SDpag>*B=z`5b`wUxn(8qM}KZg zxFU+%*^_z0B=^OPH``VBVY%;u&1^reO+OZXs(<^ML5%8}_8aorfzGs9)_nf>HU)^6nP0}Y^9$^| zagm)=x3-#3uBXG+CCUq`h`s8YvFD>pfnBp#xj?#X(mSEFqhv=Dkm{QiA3`csmNLfr zjH3W5RjhE9Sh{K4OA)Id*DtDUhC(t;`boi&?Q`Ba z`lDF6Pq#8wY#i4U&|M4lfPtL+TS7DxqxE130|giE;ORxpnQW) zdYX7iIo7xPL@V9F<_@M_PuvMH8zb-3XpDQNX)*z8=XI&hP&{dmHPF;q&`P)O+oK&F zFk(h?`AfR~=ojM{?s^`zKy>i+$-@iFt_g-(>U5C!*`vbheAr`iTirUNh<|s z-yMVHJ^ReXE+y~yMNGbF*ZnC9Xi>l9@y&Erv;$hcf2G@(2bz%tXtXM^n`iEo_3+L6 zbhT^VvCu0={}N=Z-ieaEUtmE2b*t1&KeZUhg#r2y-agAiRO-|pX}sGRF`Fpo()v+o z#){yASgXRVlTnW%2kGUDm>y|X)~Q*V38}d&`Y$Djwyvj3rdvyZ%D5L>B8sl}0n6vf zGJT$eSe0>RRfYG5?@tdC<-Vti=GYKzgwVV(O*xM9>;Q85%J;tah`D!T>NkgGM1JB? zT;!*G=m&{78B(eZtXN{UVj&xJEb za==)2q!QJ|cNdVy}li@JhAJ@}Oil25Ll0_LJq-e(Hp`VS0rbU)U)eR*9O^YS#{es?rJ0~O~w zM>P9Yx5|LK${{v^i8<#g)SOkJIOnUNqU2PF-1p}2Q!=>j&a;%}iI*Wat2bFV@}Jx` zySk8MeUWhcdF3ifXoJhsSdZY%`)sOv7h{qGm4w_;1y6eXKUGd#xILa62!nzZS_2IE z_|%JJ`yWEz4K8GU>yJR>>i6l8eG;H~b0)Bmtmx>ViWRplcrrP`H?3jZ{xL|#ibvGD zq!c?QRQz_NMZnc5ODbmnmWK9livXh=5pJt(_{AlC*j<)~k{do7y)0qSD=zhu-QtE> zl=?6V8?V)(M}v2C*s!6RTq;#8X2htA`mkp6e%jcjaYIs^kERaH={AEf$_-6UMCqt3 zkjh=VQqfX?RBtBVHqLw<26a95-OC_xDF<#vw(MIir{{J$W}e>F%!v+JwFESnRUPMj z%{hmo)EB!(@9Qr37z=QIP9fsRUix56inG&An7@F&reBNPZ5Fr)`I0rRO`69JnO7l@ z4x1l*Q)fek4fUHZ)6?I(`YH@MfUXFEX0sTuVc$9PdB!O*N@3+7#5$3y0a2gdV}ju7 z=osty)T)W|F1MkixEI6su;Qk^N~WYZ(Mb#`Zv8uk9!>sWbY-+PGzg9+Pfvet*`^=!oE_5cq@324r2V;wRKLZq{gA`fQ3}fm8L_5; zSi*A;t=O=$aH&+i8qP})Pc-=+EoFkH66p^h{1x0-SKj3+L%?Obc<2q0Zm&APPuZ$o z39*{Z>(p44OgJOFa(sNRV}_1p^}(qMr&123{-&0WRV4pIFF==iDK98*&6{=!SnG?hunv>mTv)zS}bHPRa%eZ z&H%pF2N@4SJ^O(jptP+4cSSSqZxw_=8)c~ulasW^3fUnMN}Y1F`xLzyJVrnQA~CKv zVp-yVZ12b>lo);!ZUP)8g^YM9M(33QF2O_9d*7#N0$VPV26d>neUQKoAvWqs`liss zs0S>lMr)?9C(yFxTU1#46{&3(+07kb5zLoZIH&13%CIkmK$T>b;&ksuNeV3b%{=Yg zWk^EV(J)?Go}v4+R%7kUBftbKgzV&t{s!vTjoGkUHEToh8aDVn$4&|9zn=q{0ellm zJoItIDiRf40JiM}?_y}@34OCbrtnMd97LE;O|&$GSfbnethicfj07i|nHJ=}+}k1` z+PTiVfw%;0O4#jI4V8o7_9y(4GjtmA^+w!x^wpSwI+_(v_uHKTYoX_9?#2uemv zPNOBVUU1n+5%?I~rQDmukv*!BhO|@a(j;TEUQJ)YzDsD~VUoScGG%)XJFCR}kce}nL^Lu#ZW8GOCL+A+x8Cr^djTn^ zWustUL=?x!LFiw#+7tEDKKQjRba*Q%5*$&Zz$SX}>Eoi8{V@*UxT)g5?YX$mx@dR~ zr&9NZgBf`QiDHJ(>xDB4_Hr-{wdQ4a)mw<`HwI|4rG;LFvT;dfPZY)Lh4_lp*Vve> zEsxXjRt)QZ>zk$X8#ifwEu8_jrI8tX4Trw5{-ncErrELcRv=^e4u-`briNXb*eHyQ zk#COzcz*?rW*NGpUH?r5P)wgR39Hd2u%b?j>4@ixYx`~m5brGZB$i#g5Aa%HdhU{J z-emN2B^Pv9rS5DmG%f?kW^bDl$PjzaUT{iBICchoed@TTsqRW%oH#C>%X=^4%|kun zsd?i`5thUnY3T?lA{#b}8;wzb>e=U=UQG{{s0KUo#$Bt{Mgu>R=0DWid>XS)@+!dk zjhr+wJlj^Ek5$Q!*!9|TM~y=#kpb*mWdXKnI+_qGz>5WfOrgT@kfV-qx{lX{0o6m% zsv0b5p29xpZ= z3vO5UtYf`;Bh=3b23`tZV}Wl{YF`M^}s7oL3O%qD_w?v`IP}L z&8JK8zKiPydeo5f-`|)j1o|%ooh>Ua zmA%x<6*y{b3E5u@vBaQe@RX}-kp=jr4{u=?yvp&lPhnPpUcz4Yy&O#NKopq4j5lyBW&ocH8+#aUX21yzmR*Cj`GBfwV zgy@yilTK619SCQo-btWNTbIc;o}L^o_TvI~+$o29 zPxJb=_5EZ$BkJOyXUAVrk8FdF4mZ~o4%!<0^SbiRtbbC$m2WZuAk$xX&0la69!>g< z_WTVu;n5=u2(07cfB{*8@aU2;$QnSQP@VvqBnATOAsk#_DkvY2r6}-DN=6zaAuVeC z2Oxz9l>P>g0Ne`>MRSi%_-an7h@%2XH*Gze1(1IFWAQ)v$v8)_**hsW23l;c_m&N83Ym~)B|7(RcRBQB7S_E;+uOYOVb#a zXvf63c;TQ%ypb0k=Aj*Vy#w{FgegE@nt=cDl*j@G>fkC2f6Ol)Dm>>)Fr(FF`(qGn z_MxA)hpN5rgM|nUH!hlq*9sc>@Cj|~*ZzLJ#n|=_qLeZZxn{-2Q<=|cGWFew%!fuWH!@<@kX^;24l5N6+*O}Bf4qEq2gHkUMyv;*YOdLhIxzH0> zubeZiJB{kK0~5rQHhNM9-ea!~urY3%6><`MJvC*eb1w6)0C;KRD3dZ+)i$8txbgGG zJj`eN3FNVdn5vBo($OzZt?hl^Ec)=`LT1zf2kB2wb_VJb?#5{FQ+2hTJYA4(a)sr4 z+GyfbmB{M{na>ZXT7TwD)FeNcJfI#(HY3cv%6vVDoq+!uHHggLL2zIrkfKAA=&(2T zW9qZ?F6D?n7St6osK3~~PT}?nW zLqvFkKl=PVJF%Hix`cCTAV#|T6)&zl4K1|e%O~-CK`j|3jlSX$0-uqDkcx!#*qxs` zXDmvYabMsE`G@P5!z12brZa>#`&zT zBA2rqmn@g~J(z0=E~!?%Fmk3jqW2@^5+%!Pv3N`EN?c}V0J#t!&e+oRLma{(5?a-q zgeD5OydG}QnleLeMy?!!qrQKcS}r?Ql$zn4hDxFjHyQQS*9kN^gf7=76WDV&YGSk! zaqlhZNYvHE40WGUbaT*0%w{KN-OiGJ`O1jYFg;&s_|`E09r9gjJ&n8By&wCQ2t0)3 zn9^fKG)!Nl4X`bhEm7}4j_66kvfy!I@mGR%S$XNp2+NqtScc+dBbYkkV0k5GZ{$W< zS7I);yT7$}6{{rozwA%rPb?oF7{)d0fv$wuS}Ev93%1>wu|V^oP0_T~O!YL=mp9_5 z+P8o7Y$6Uc0;qy6D92}B<)@7!D+(Y%{XRHF@b_@;!2}T>RFA zhOCLKs&AQl>=yC7CY?}w^sMSvqZs~UekXpoN%$)R1hi(@b68{9d>L{{RU(ggz}O|X z9OWEVElYX=OX2#8j-S_AP*s@qY5-ok-5kG<*c^=8%624_{t8tlkM0!NSc4ze?pJ$aY}De^ zXt-3bB$uSA^ZF3$0Cse6bZe-4@YSH)%UzSSqP48_R}HGi;d?ohw>tGSUzDjX=JdfM z$y=W!_T@Y5h~;@md7gUm)b7@X)k^qv_!;>{_^tWv?~ok{opPVD9W@+5N#sbbk`R*= zl2l#Vj1+36YqgF%jVyi`_s~90`idu$qWEnIO3^+Uq*UWw73q62=8l7Q?!9#IZgD+{ z&u)Gb7p2Q&bi`hZv4}_YvV9<4sOyaq9$?UCP>CgpWznS>dXn1eiio!u6b=)n5Uvx- zG-onvw{$C8t~zpdL!~1>I|p_~+S58iormDtuM1O!$0|GaCat!tzSO*4^y&{pIw3o& zKEb_*GVXBLH?=g5{R|6x8TLM_7dH5@S?puU=q5>Q2RYo$G2L55-dDEJOKxFjbfU$4 zHDLUZkugu_xlU})OW%&|gKg%;hc(MJ?p7<-xyXxEYE=zLV{dEkc>l0tBC0^D49zE< z;kW{)SBp3Looq&JIEyKZ$6THEZte-7+CKHywfPT3&Cbazr3UJQ)>5F}X?szEEXC}lyu9&yg8`^Jh0 zjhbN_4-RPBd9Xa1G#?*`JrI7dA)AFI>Dw8+pIf1Wt9D%%S*Oh)MUkQ&Z*+qf4Y+G~ zllT;Gdg)DPD5TD27$d3fyk839)Fg{%HBa@@=J^NA6);#1^P zR_hI6rbbnuoFgcN3jQ|9jxuP-iY#l^ftac(CNV1jkMxr4(+nl zwCqUIAkSL-3cC`sPkB{mE^f}hXJemZNbxqtYTjpp?A?QG+D!e0OsrCp=koXO--h4~ zI({422a1?Na6RgW>%heJVnBcT_x)96-|5|x5{f>?cpC@n)!J|90!(wzi#gI`4mlDw z68R|Bs9LbR^*U3AOu%f+ang`!LvcnO1A1-n{Ym226{9iKv{v=ihOWB9rQ1h^i&Yq8 z|CBj~F|g`e#$ZFt@$-F_Aj#7b>t&Fl(z2r554)BydH7TbpEBZXC#Zhu>LIK>yiaYL z>yu_DZy+C7+2+9KM0@l}Dz05w@XYG?!?y|VCZ7{=QF?i)pH@33L&a&f`Ay?zgX@S5 zkMW&TQ>J1^o0NK^V9bp0irZP;GjCdnnvIeTLFH#bONUo>HrH`+2AM%b`{CQi|2nnH z{&Nf^|7%FBjs)hhE=XWXj6b&i=gHIsc>{@Y`I|rvR&#N5L;#av{OH#bnCybxT#%j^ zkgPQLo+ru!;fiqdAQzLA1UsOBVKxTi0s=d^!@PhqE)4F8KkC9=+~J;Xj;;tF5ZJ@T z)d3*6!Qk#FBnWKpj=(blk}xI(aV z?(B(lg1LLTxxzd>Kwy*;3W>N2ScCo2jKQDWt^YWv|LPk4K8XJwlmBWez)(+nk6%-B zJQ3(t^kHs*OF*CTD=)u!EMRCyHNXvf7%&h2&*A@9`|VLI0{~soR?g3xUze4kMvq!o9nS}o|Z~rWVzndlC_ktTBQ4wib$e$7Z z*_!>%+CSaZF99(TQBl!91^#Y`@c%~qO8^f0ZQ)Os{?j1+-vxeI_(Qqm;}%|{|`<4-*G@B#Q!ZT0aWdOWhEv5txpnY zFaMWMO7f35JltU}t_XMF*A@^M>f(n0@(coNBOOsdBmb+_Hb$X5KtMphS1HB==I-&U RA`mHA;3pX#bps9Z{{v4~3wHnj diff --git a/Manuscript/h2o-dmc.pdf b/Manuscript/h2o-dmc.pdf index 1dea63cf5678cec4c17e81f90e091ce8b9b4ab14..81f1862f2e7ae91dc6ffd317683e1a9f14df912a 100644 GIT binary patch delta 5947 zcmZXYdpy(c`^Q6(TYT^<> zJk`PnSq0lZm)~@sUSL)?{;gMT*JHx3zP2m7nVyuSYR1}FKTB!(u+uw2*&6}~+kZgr zQTMl|KvrmTm8sbkQ0rD|DI#*G;}@B*Qz@$-ytmF=q)dPLP03#aeh0ArezLXvGP9v= zwb6@ZS1%Gi<}!CyLI~^w!9G)|bK{fuid}U7{{GpZ)^krRXv3;uW&H4n)|C(4?lM2D z-1cyPugV8Czu_(RIch+Ooc3>t+8PD-3IRQc){K@2GTO~utPxDCZvVL;Sj*AnD?Oj+Un(J; zNG1e4J~lTX=9I0;{ir%-J3Nm22r^bZh@PX=?JGT7bJ6A)lIzabn)?M3Qi`3$n*j%M z*;-xp&R<{;9{`7P27aNg7mYnYX=~80(Kv95Ih9!*toZ>v4y%h+O|sc~ z2?9GsRfxT$2Wk9L;2OFje(cOS9whHsdH&g_J70KGE8vDnHll3*0he-b>!LIo>h1f_ z9aI$G&%A1oY<5(f*gK6w^6?*K9ANd|ZU}ixI~z>X1Dk=g=e6tmnIl6li%YJ*EYZJv z;A!k{oS2diN0l>DPET#?@L6YgL#@-O3XX-7zkCO#W9{o%b8Z#e1CO}1A?(7ekwIl$ zgM3kvAS4a8^BeK^nY}k^{jUzgireG^Uk^OG%Kf-zu>IM-@6s!y=KuO`f){LF@{@qK z1v!uIADfTnDLh1VsK?%5x22Eu`VV_0YHd7c7Cv_|KgVOeFH$_a?cIL|kSe6s*nH@2 zG+5ZX{2w-xPO60Co4((O9sJH~)Z00%6_L)KIQA{zWX_$B#os-ZakX zY$8M?iy`W{blCtu_TVQ(=b9;igVJXcYn+dGvd7Pz>Q>>;ApZ~lQ8Lyse9@wX9xe3vA8w3acF++n>Eu)H zs1P&8sczok{!gp#%b@?SXTRH5_tJiP zpp5ZjoHfSldgr2M`WBGyHW8QbMSi5}&oQX|);s2llkWWbuk3=@3w2IMhX3K8AE53h zT+M`xA5ioz^ruJ+8?W_@5Q@EZZ*maP!soiplaw3Y+VMJr&f^f zX zGDYRYJ05V=;%>_tJk9`=9~|Hu;IJ^{&%jCg|K#NH1}*B@7zDm~d5H4}S84@AX~5Xz z5qYky3HyAHT28*?J1kepr>JUSxEtKsVfv1bX(^_7Q*^e~Lnw^vpp zRZsjDMjrWHT9n1N0(X|K=`zu6iRLn&>8VW(i7mL)24qx{gvG`2+zMdzqbuFLUVsIO z;?r{)8dfx4fBp4!iWRexeM~1{oRV%qxT#cPb#=~;kiBRlGqt~VIQ!SawC zL+?3)*0hp#8P}R0s@DIzj<92nfW`|%ZdHQdSm|AtgnryFb^969qega0g&I9?#EquI znwY&xkIWmPwzZUTMd8n^Tq(QyC->65w4(g*Hc`NU+8nmVx`gzm^O)2ASXGldotG=9 zXYcLyE%*-DoS{y=f6T5*u_|a#X{=~#xaS;mkt{ujIQt878cBZ^bQx&wY{{uf3EV&~ zzUDCcZR?4 z@0I}7`6@w8wj6brLuAay$F(V`#hy?$ehWqY5JLI!VcP9`55C~9qhBi)0SgqE?p0uG zVAfabeHb=7B@oK^Ovsxw+FWT16T{066y02A2iJwWgHpsbE3%RsO5f(srqNbfra1>I z4@G`XF6NF*_bioKGQ&l2M;_hM+`AWP2W-I~G(Xzu1bj(qDWjRqtn z=X-%>*^c{-&4)PgLcTD9e-BMUJyfq`aYRqof zyx26n)evoZp#`Jb^kvoM(zA%nlLFV3mLswPzwv{h$?;j)xmKyAR|1I94IkZvfwXRc zlv$XYqXQI75~W49MLKaaeA0NH+uNpz8@e1pbHwfzXd(~oS zXqz-QmHiej3(~9@7d=1NzonipHoP+7*fdt$OY4oO$jZj*xhXs7>*w>s3{lt(qpSz&`&BLtJj=0q`YscF| zJ9X*iYs#14Cs90moD>mONAIodAw*u43Z;6tk3PTwgts_Kke-9e@Fn!(krnv z%#B-fju}gVlTXf@FPuK?$nICy1PgI3M;Oy<#%vI%W<`yy+CoA)kjeol*G~+ z_~wb(@RP16y#2#VgcDg2R+8T&dlgYh$V|j9fzWHI_8oa+Jtm(Y_R&IZee4Srf7Yqt zP|wxNa{~-5b;!wDfIhkI8m@)*4EA)=cwVaUlidWhPKDP?;TssXTi0)rdpFlBCGgu_ zo?g5bCFbFXa-U5pX=x$~1or};+0662{>LmYoG=yhW296Uf@Wh(hjQ^Ag-{QZle8nY ze8?|Do+6=Ay~P=f(4mE)4~c%+i<+VMgTxEabkdm!Aq9V+1EYsCYeGQ7bxcGuOudp( zLvT;T(Gh)`4h@9Drtwnsj(bNlA}#!`?*%mLb}6Fd)0}=EpyQ#H9^rk+d~4nwy`HXv z7CF$7-cEc@|EkYW(C4iE6=mLeFIl^#i8HHsGK2@zXfWjo$&r3ZMY@sDWy?b7C)x_k zVvH^T7z)|ike8+icp+_yc5#PG0!FUwwXOc05sTq{6<3 zE+z2(>~1#!cjeOHK9(|lxh$crKOBXj153L81{ouAZH@gbNu-bEZTSRJ-j4&O%sj)% zNi+?7Vs1CT6Wq1}B6{|*yoJ<5rD%{kWw|s|k4VoMcA(~v>0g*LzN*i`^Ip`bOde(3 zKAWo%erD&>dL?xIN#`xvu^UyhFi!GO&+}Bsq0OZY`L}9C&3%v{xH_)?k9z~qK;59i zEP9E=Ax}M?82xf!)O=sPcmxe1xG93di-k%=eg65RGcRxjHYBv23$tKI9SX%iia3gr z7$Sw@yBJ;kF~^hSQk9+cQzH~=QYfpJJp(`yCwKlT%w&Vlh5c~Nd|QnJn{?KVffKXJ z4DO<3bVQ|tt3nV(6;N-Vz8CNI>_o8(!O4c+0E-^fJ^doI+r@0kr^E;OVlE(se?hDawdzY zghFt}m|!P7ndRXUdQB27POB)9{_AO{m0LixtG@sVE35gc7xpHs-;SI!!D<;FT1fP~ zYHyMnqe)(s=ZU@gDmm)dL^827u4zImX0Qeprbz{^zcs6@9eo@g;3@)NZroOeq-a$^ zWx+CVPrMk$1U4j$xw5GD2fdm1F<21(I&4s3vtlgXNC*iSPIcrTKO82Q^mVI4pxeU( z4C!7V76uos9fl>l$}OBb{lb#d!d5a&)+2wwhY$a1^dS;+hTuZ|vJXeKxjyYU5se3ohWbP!6T=c%e4G7jv$T&=G3+G+f8=Pkf3 z1$uT1E`fC84#PvC0ndFZ@Y(BT{mOOss2lIk(Z)1^HTLwo`6uhVYw!_V1 zc2AGzf^FA*Hcf@fARllS8sWqTX0e^$+<-nOJGhaIyVng+Y6XgK>)bcOm_%RoI)GK6 zs3s!ZpE9z&p1Nd{wMRt)krr*(zz01298Z z)s>2!$f4nnP7zuLj5dWX)lcd%UlaXuN>3!H(fUzK)o-#sSjwu$mldAt$LGApq39BuAP7%SEXBVqKqZ8?T1aBpQ{_(R_)1teYW^5&~-5U}isRwTMoS z5V^B?N?cEs=&$n#p+zRC#>8S$PP9>s?XOx5apE%_IQ`aqO_mw~M#xJI1JN;tSJQbO zAJu}FLt!uI!bFv9@vB6qP1W?!FMO72uz+s2pVT@*^d7Y-1;`tL-C;BzMbUaLG=(lC zNI+rXj3{o@+JIgUEONamHZLE&K;4F8NxW(dHIgJ=91cj`r5*SAZtm2YgPU-%%Mw3| zh+;7Nvu5KPw1M}}CUaLpTx&0U;NGj|v1rt{R!rQXO-`0K$W2XS6iO+WJ!W_AUpMST ztlGl2q70z%d;|TIrTM3>m&>h~iEHHwWFGDiU6E6Pmv6M}p#*iO76-!JgFzm%&qSf5 zt@C918C;C%%%1g%Stp!2UWYS;Zhv5pKkP~h^@16 zDH|H6*>8vMO{N1AzVRM;h)&=5$CoW4CVXvxvd9VFFzp@TtioXjeuF(Llk(fsvf9o` z+#nB`6bJh(ISzlRN>nG$xzb_UuDo@pZ!c2GDpx-+a@8h7X5#?;g;)T3PQeJ*EmVF} z&;RWynWo5f(oWoi>8LO1f8IUFVd@@QB)63Q@oI-K;D}TY#N(vGVNbJXLQG_2)w^H7 zZMq(!fXnMfWt{B5l>X0>p2PaZk&)J7`Ws_Lh?Ql}hLo3Mo!Ai2$FboKRrV-#d%N4Q zis4*OVrnkk)UTw3w}!3~eNND%mDrE$Fe?;N-J-qu=Dpj~6h>>)Mk|p--aa3) zgJbMw?#;j43&XZh0W{s61pLV|1hBmJES^I(-+CIzEBsw6yql~|bj&7tV-Ob|^Z2=C)^ z&O1=xqQw{If?%%a%fxVln2yAjuEsZ0%P~a>S)o>G%qO=gcisUGLR<3-bE$)85Gznz z{>poYBtM1k7bszinLlb6Yba8aODFjZt!?oh4|BoC>Kd5MTAJRna-GT@TXPw^663am zAaVRPilv*I?KGjy$hk)2xY*qB;X3SV?Y)hcetUiII%V}-$CGk*hUdw`MDxl3Jwuw^tY#PPN(Q4 z#mefo99id>S}=EJ7caBB-5Q!jsv-mIx!yP1`n6_Z0dgjKX{9?{qA|0!7H(Bo^}~61 z983AV5<5OO6}|IC*?aozv+n4fmOu-{yhifvlB~5E+_SRthD_aO>@}k?YyTRY?_SN* zoTcLl?v}4D&#nyr8U&&7maA9R-Jf2;=`U>U9{Y2AVoR8>c*}2=*qx73pV;ap?Xl*p zTDP~Wbb=9>Ju(5f8}Msm!4dKBK9KN3F_PCnQ`m$NPQb3(uClY_deEoz>uj1>pKY4{ zQbzVT`v>H!YMq4&gb-Q~C{!Nu&yf$7=lhQV(SpD<{>9X^VEk zrl$F?8ZdQroqxq?sQ)`x6RP>Ixcxuxe=#kn`aa88l`-IlX=$nPojiHT%7pKK0P-}h AoB#j- delta 3609 zcmZXXX*kpm*T?UfCQD?D5|0rRp=4iXjKPeZ5>gub?pAiPjqNA2UA(Fxg;*-2aCBbMP~qI^ zJH?M#Scf!cXSaB0_s6`m-hO2I3qRJPEM+UQwV9D*(rn!E>Ty4K0_J9HzNVhghq6jYP-G3uSi2HN(?6A1VurD^i8;^ApdB9-i~B zBn)+E;fo-ZLHmEWac9oJA6^p?Q;LpGXa)N*k@>mr`Ek4c$A_Edv!M=QOqP~?MYU`dbd{F zQvSruzt3{FcztBr_EJiN7F#vGO)UXur&DM+ji^ zaY!t-rsVc7N~FVe6VPkRaaLN}e&%Uwu-8len|nl6dM zF<#@gNp-|4E)R`XVjRf#qS$RR#eMsQ0$DFKOdbf=)F<-iQXJ0@hYYz1pO~a3raR+B zR>fQi*M#s=3XW6oUZY`XAH;ka$SoAy{>jhEM!8n#Vs{}!!q<|yf5A85yVz=Jp^D-M zp8hQ8UW{ktmr`_*k&;>FNnrtnR%R)uj)nI-iiIFFu?g_%O5sHI9`yoQld9ArK?e?) zNJaAFI|A-WVyn8VbLhc|I)YA&)fXEy1o$kVfOb=YeBwCecedz(J5RSz#YL#pJ z_fFgkh!o|pOo=@YY3v?9qnCIO(7RA!7lmXM z(o79Z=Ny}mvGm4udtjI|{YAPawx=H*{y1DCeP5sYcVk9Um@C&bxut*dfsDdY&4^$}=U#~~U#e_cJFRS2{-$s1m4k@%y9+o{#4zp$ zBs%Y@FhcPQKj=zQPas$>BTyGdu?&EyI0+**pt`vJ4p{1U?mwC=8ti*A1>^Lc`j1s7 z0Ib0QOuB*PbuiAZcwiIK zt@D(=4Vn1}1b`ic?;GJ>{-_fU1pD@~>jLfUsqDJA#^+)PM!hmvCutG`lD++U!Vo7R zJg$%9GGr}>yv&WqUWUA3d3%A=Q)GXdbuxF|Q4F!P$*PB{Oo{lm`G`~I0h14>%vvZ1 z_)_E|0+Dd-5W~Wo`~U-zACqBa=^QwQf|-OfVBW+m49G_mCUhC{v9TZkTv7r9mJoJt ze({3TDH)eR=&fxQmJp;7j#Hcf&UhI;$I8-RYSeB$%ldv|j`aZy5VI5br!6YtHZ>}u zTvXMJ7qphfMNW=Lch=Uyd45z91&!tt_(0d)Qpz9~2?pRqD^buZ29j0JT)_ddbf5td zMmQ&^>)?iL72F|CLkMOQVF2MgK#z{#ay-0R*j=c^s>j*a(Z_O4w$uPKur|nNYnv%MeN+E(GfmwIbCqj z!+^oH^oZs!!za%oV6rVS`t5p(Df&18zq`4R?{h_kqVnqUUzA?xiF&+oQ8#&?X!>A0*9WR%JAQN44iwXu57r`-LeGu?~Vb zBj9{C4@_j-N_1;a@~&Brh+AU`OAgGcd}$erS(>|vdUe_B{z&vU86(AUb$!j6Px)ad z;`TSfr18L$-bJCf?~&O**S(CGUjI7ueg{QZj5%pZ!-1e?_*=!Sk1=JIJ=I)XRxRs3 z8pZqxBV*mZcMxk$kP9t5dfsEz9U?be6P0tHA7)ET9$uVnzO%dLzTQ+_uV!o#1`HRy z-&eDl+*5MfU64~WAEwLk-a2fnaY+isJlGJCy(m%wy$aVS-5%qKeDQwIr^T)}TQCS% zcjsJEeg|}z7NuS^bWdH1m-C1yUr+n`K_#UfDP|J(9TvUK1Rd_CmZYW za@bQpgP0!P`pJuY9p`1Uu7^4aM|#i-m&wz5bBfPLhwMVR{mX2AFWnWb^KYuEeaQ4p z^+>#5>DL>(OnlR&lo#{WuL{e@ih2qylojS$et)v1tI+5bL9O?&QiwasbYNx%Oc;pC{$s zI#=p~F{9CzRY+^4aiKj+F&fR!XR{`(XPXCDlV@<#K0dp}p+Yxn?pT+braZZmLdZnL zEd+@Vf(MgwCkpe~K7GQMRYyK?CRsLAG!FrJNc~8leiW=TS%t?)j&M0?<1rqYep{}k zX9-=*N*(P*u8&2hfb4=r=`%B*mQfS`pNV}t zhHTSTWap0$g$?KFdaD)3Z`DBL$WOjFJdtW%VoNkv)v(#9{pdUdc)W#% z^>%zFI`yb#QyvpVmTR0OrAdbJp1o}6>36bi+mPtVbvbO>uEv5N(O<1Nih|jn57y)P z9r5CH+zPrdA`n#LYOfw###j_UqM@Gz-rfqCk4XZVgeWNxnmb-g(1I!=zdzek0OkPq z-C0ZShWpb6@Pl4v+AG_e#0h{&j0m-&pG?j#ZFNXsXZi9}RK2N3ccVy|%;e*shu*Xw z5maJ$^`7j#`Zm|prUX9{~cALKq70MzC(Y|*3M9+|hM$4B1+1Yh;f=6*Z+(d+6vn zU(IdBA#0g^Q6grhyI@vv!g=}i=NZm|_i5jU38+UYHTlg4YnGMV^d-{HDOrUP+`w4e z?%vrF{~4(=`+|04+2y?TcBv*4wS0ql?4a>@gSOnG*w*Y1s9Lmny$)(KiX1p?Y$NlZ_wMw$lnVQ9Sl0~pKVZxvaQ=Y zvk5=eY^$$04kq|3GXeq+S6YMGrw&-sMcX^tXsvi)$M7_*iOTR-+ZGzF*)1Z=weg-s zb3{L4W>f$kyn712$&)ga3F<@5XM%4Qrldvxt!dEa(Ix|r4LB)Yw}1=nI@KPd4a&R@ zIM}91t#Rx@`;U_NQsXL42I}TGZ>xmTy-nL0*uKD7r_2(@wbL<@H1=p$?2~Qyeg*a0 z*SXMrzw7n{+J^9Ucu??u+1ih;woc06@}HwH!*hwEcA^mcwaq`2a5QPIa|0#qg;@tlYGV&;t!e1I%0sXh8MA8>U14twa_1_GMmj5dQB_pf! r-#(PA>|eWoUOL6Ud~ynZ=gFbv|M*BCF&rC8UP11hh={h4&bj{uV;{a$ diff --git a/Manuscript/overlap.pdf b/Manuscript/overlap.pdf index 75ebd60691bce194c74aaa1c2b14d5b290fb3d1e..ebe160074a6d4819e7e2cd8bc901e1d733a26f7e 100644 GIT binary patch delta 1811 zcmZWqX*}Br0-d@ERW+)0r%h0*wj|>wbi4auKWyKZ_kQoa-~0NuV238fC<8Rq90rHM5Eg%vf?(sq zP7|($>lmH3gh63Y=>M`3{Je-65^YgxbwU@ohZ~92G?(ky@Z}k4xj(AjXe~tFNY{7P z*AZuBKYt*v>a7hcPW3v5pBtS~D>51B<`bOoZm5|yYV3~lyxXbu-orKCQN&4=REfos zC@uvj&F)RWJo_N)i4pL&;k(O&_Po%`o125xi@eQN@vM$IU?iyZaE14o23nuW0G?Fr z^2K+Y&PQmwq~deyK>5B5w1;{}SqocPU@F$xx27RhC=Jk;FSk5f5jf_X>ATG)X$&QZF%XnLgXGJ2Ps%{# z)Zh<;u|g;bs;NnSGdXuv?iO|^jhUypan&gRdMi(At7!94k ze#BWM43wpQnm3>EmW*;tR*FVA8EZeJHVg(vEctKfS8=DqbK)rc&t#GTqaLoxFqm$v+s`DVQ2C8CF1o{(NnZhJ?tVwSfq z*)HI^z0H6Z_E5^h;P%_0Vf)DRz8p`Kw38iU;Ol$oi$QQ>*I-wn4Bs#Pwca`&0XS~Q zuY+vX0s?h>!lOj~jPohtU?C{NRByOSN&Tw7LWCZ*oTLP>pobyjQ--gS78c@#9dlr2 zdrHb^9$_sbNc#C7j9C&B0*9C|e|44h)5%3BBz80>sw)Fbh`#ETXqhbR8Tl2rc{0en ztWV-=6*rQkHj?A3$k(zM*qlS}W&WslX%)q2h>*JbL;T$u@kWfiV8AN`oAr;*fU&Ki z%!cW-THx4`2SQ%0iZH(!WO${FnJChybR4PW2WG~Fas9W{^Kl+}b;QuqJP^w_Ekwqr zQVx*Jg6HNCv^E3-pa(Epd4Yp-UK@E>W$zaqwT=fT_cFCfF8Yh&0td4H90#8MLCD6g zgQiMtWO+M{x^TKeY{Lkv75yC!vexB=dd0xoP}`!6Ahg4gOp1uY>8LmLT_36S=M6Ms z^?ep^VI&31!3XpteV&_5r22kIr&m_r{NylKV*7=ExT-*TnQXergeU~oJ0ZXJL$;cK zBIi}&1f7^mf5xgl*ZnY)SP5`ck`+H)ZxauZ$CZl`1PToOr4-qpWm|kdd--eeUjjIE zz3pS`*A!+P=bWn3^%vjzj}M@i3BkC=w)5edipgb>qGjl_Wbe5gK+LPsIoifutnW{~ z2m2HzWa~*`#s}4`-a@if)*3!7$d7DZ)w5WNoniGAU1)vDz^4+gCmjf_#7}M1JX^E! zRZW{NfEcATQ#o?Psjl^fhv3(rIP)%Y4r-(a#%d2wSBE=da=FX^Ee|r{tGgpeDrQ_9S}7JgFKvVx_ea8 zxXl*rDx8TMBL^|o`?||Y{>d^;nYsqQQo#=`?Ol7?#iy~})8^;)W`1-V0Bini#VYz!*`hE6T@c+r+JS@xFo$^@FGBLBokh0(Y)T zliSI_a&~Paed2e(*e#nduI>6R_1V*5ehA_=g`joM-->Q&dU2Xan~bK}=-HfAi<$kr z{eI=I${3Hy?#%_wmZOcM$7wz4w%2N@_{ixv3uyPJ7l1X7x?J8RtF;ZLvn^kZPS%Fv zcj%bFnpn*YT5L5R0tkq^!8vbis$?FCvfeem+(lMlNSHGklxdA{>7&<6dmoQ@U{FLURTXWAKwDV+e~2_gem8=IA)w#&;Bbpl UL$#klNQ9ZWl!3u7o{m!g22{&l)c^nh delta 2578 zcmZWkX*iS%1AUT^#H&C&=l5n4#!ys zMu)&OtW5zVfJFY^%k~@L2Tm9ub50&m0Xu!V@qaKSzJ2gob@$z*z2-IF6Gw=T%l##E z^ZU(g4SASrB5*VxaCdckwq_!vw+VV(6`irM_)@S6FxOYt#F@!Ruzk(&$=kiNIV z9HU1nwhT@v^rCIo#dkV?YDadru^TX#x!1UD_Dg<}`0e+*`iNCO*+`B$B6f8r(^Yf4QK5uy zkI1(^FFyR~#p{zl(iZ9_hZ!lgC<;FED{^^6+-lS}PhMauSv*AhRu|aF5F*8m!06#+ zN=6VWzVwQAARbA*oN5xTsbmB~sF&@ip3fl%b>sn^H8wS{HG~nW@SyM16@*Lv?=FuL zWg21WnBR4=mBcis@*`8p*jHwqdJPT-B?t7cghd$mtUTHb1ro|xe0=uLS&%CE+ap6w zL9K(&#c%)Q{8{eo;lFD-Ugm7en=gcHoZb7}PEGDNi;arfwqQ}3H;aSM3!;Ga`_%a0zFhzjDOP%=j$VJ$mU7#Mqf0yCGM$;^5{kYEPW zCvMuxU6T#|;h|$*;LuM>7Tp#89`)AGdZjaZZ*%U8PZGFw)^yiLN2UYQ-0s9+lDj`u z3uS*}b~$V6E=LZxOM{JK$|7|@fW#99)150bG-#gN*BIfl!PSiQJjS5mAvwiizW8SNV=WV(NE#~`tY>1*9{Gm(Q_r*PdzshYbyEM<)jVCh(NWwT@PE| z(X^I>`)p@l^m<^phq1Iqm3z@q!mCGA)XO}}+`OgoDmKoSegXX@-=ZIEiEDh7Dl$kN z&C5-E2y?6dEy>>`9$|IEDvBSy98!7_Va_k~oQYC%Q-6ZLaIa#pQr4E8mi8&6Tbdf~ zzp>%qmE!G${YjKfk_y!dDvclMF6aHYtsGqqG-k0(6+^}0CgyMCT`IKPUwl35TXN1lWZrfP zC9$resf9+P0;tbc=rgL)ImutRY1;eawLR0FFkhPpCvc%zvc~p8`?QUQZ)!SA@>#@D zU&=w->R1x9fg+ceSGm-;M!7=@oRRkk8n>o8Gt8g6Fl{;EN zA+nU$XiHgYS5LdyVlNo!E@gu-4=fo zwC1`Vc5}iq4j7e7^V%+Jf)drvpUq$@tY#z{yVFUxTa_LkEBj#kWRtR2)^Gt0tMMld z?&Q>-Nek-TwU^A;!|pGAQ{5eV8DlmE$UPG(^7D%-f7Nr_!ro?F``X)c(g*Sfld!2E zW~NO$exw(Eq~r840w7W=(}_Ax3s7qmFV7bEdwJ`q%k`u9&^{5iM+t<`D_Y_b|I`#a zkP*mVE5o43wHfv^jnP@dwa#P-1+EC|qR0<*meAEPJC+^#ta47jqyZAHA=D`cmpZ7NfU`S{jn2TOW=ILJmca#!V{j`4S9^5& zM;Czb<&rv-uGpA_+tH{y$+9HT$dJ|ES69@bpJaUO1VS%x5^&eI=ivvp+4peXfxdR-VO!M?fb5JmNFGBMx6iTnr}gu zjQJqUHg*~iV{}<2nseft5k;+@^h=6keFc%Gtt}tJ6~gZ;eb%~RHo7rc!X0dc<9a8# z+#SC$)=uvU%XQR{DYjoPuS#k9qI&SlzX=M(`A&m6KS$F&<%(&R=bKJKM=En@wO}kj z^%J}nyowqREGK1?zY0sbZq!OeRU_kU&5f^@hvH{KO%BFvU2NJcIprLFa@?W*2;R=we`>@ zqQ}hjqKxr9E;3ZP+GF}n9aFor5DW-?@R+DV6oB@;(O!CA#?!ulQbqQgadeD_*{kz~ z0sdFL)s48zX9;`5yFRkd1kYo8?o0ILXEof~DX*`M+*|AlFt3hpA%{ zt@`Vwt@Hgl(F1(6gf_>qo!IT!NsDlcd=c*2uz~&tr-W4{W+jsBa%d1Uv}u;T+jjr5 zYo?)BvYk(g^|*n4$qgOM0uM4u6Wh;pEC6hKMb|^49)pL#TngrF*d6i_vrBjO*$6Lw zcJ;uerf690a&q?Z!m)hwDeUoGL{N-!`ihy z`dBfG_uYNh14`DJF)eXvxk|exJF-^T=*;>oLH6&KfRUa)4EbNc@G#;35hP$_V)QS~ zkY5A`50uv+GOAoIJ z@uiiD8Ag6nyi{UfZR8sEP`F&h(CVSp5tSnoB+4&hXAUauu{w2IuCQNWN`Bd6y_wp( z*T-JXE>Jo-IVJxv_jXQpJt-U;iu)z(q3cFaAb~yJuaO zK(yL-r;7U#4i$z$biwJqQ#N~-ZJ5X#*8A%TXFQZ*KkeT%$V6uI#y>B1 zhkl!0*e_qUZSTtUuah3?8M--ok{$9YI?O72KgtK!eRZmkyc3=}w|QE8U2;o&)8Hog z&$k}OGKJL-+9zJ+?O1!ND8dqd`*!QCqZ;JYsHQ=7k5s8U9z z>xeX=Xf@@JF@h{%r-ZjTi?37B!KW+cDhwa138ej~$YX9#rs3e=s4x_ZR%5eCZXCea zhkW)>ZCEd#+%j_V<&4G-X6mr8Fxus?dyiw=gaW(vV^RL+IbbG}ND`NX0!bv35871g zNVShr8P=2h&MNV4Ad!l$|Gy{gfBZtT=gel3U!v*a%qTm>k>4J&s=?RsII{Os_q;0W z_vv|TB=hO63a%t^rRwUR4{UPpU%a?hVVX$j0=CQnNj(Nl}}bRU9h}>4I~N=EuH%-0n@YcctQsQw0kP zOS4_#fP*x%%IMn4Z{D$wA0HU6C*KGP3i7YHVRd%*9nH+W^^a&$H3icx0zFlI-A)NG zQ*T`F@6Y;>>aBX{2)8`}SZj82UjBkon6A+Xm zS7l^m9IM$7$Pl7z_C=iUx<2*Mi2v)<7RlQ%lWLnSEG-qh7x&8%ua$|OG7HP_j@(lZ zjh?!RiHW^?_s&o(zBfvfSRe^;^^B>xi5^xl!*YkOWKU1eqKj`0imkqmkAF^62`jvE zzQ)IUq&0Qv&o9<(+gyM3dB42Dc>etP4<9~=G+d;^F7T^(_3j-V4ULS;2t#BehqS|& z&~1A>XUBFjQ002Os##mT`t?Q7g~pqrxIwMoy7nxsU!O`IDwAX5Zhbb)e7xJ#ga{oe zV;h^X$3{<2+?VaH@m&j`q<8!I`D~L0f9J!~_TOHHY~6LD`OTZq8#fXpOs_q>6hA*7 z5f~NCpXc_glx^>|=X(;_H_^qdBW1sKa(4Ee|4K!MP1?8qmkSbAM$#7%IxzED+(|7R%RZ* zJJy|9QsO%Nu8Haj`Nola$u~l_>>Ekh{`cjs9&r5j^4hg)-b-_{KYQ;s#H}o=yN_pU z+_=F|=vi_kU+N9R3~rmzGTQm@6y_n-|oHZK>I}Fg;vV zRW9m^KtI_tX zo>IFeHzvWTDen)?2FYGCAig_BB- zUR?5VA?CQaI7!y@^745sT17=gvuIix7V?aNL0g{)F}~O3xY?t#MF`%H)!s`}?H?Z- z?TLB)M(eACG( z(2$V#34APJ+pAtCR#kZ)IpS|9W{I4#w^+BFv7EilY(i^=@(Obaz#8>Gv2?-?J;u-(NA726T846R$cvHQ0oS$9}%1Eo3gE@irI> zHzc-u_ijGEv}NYm*gCc<>sS#@(+7yNv3hdYhP}c!nB^CGWS^MSvP2gYwOX82|1UM*21T0X=yKByy#fF>gnk=(t4!V*26(qC(<_MSZteO4B8et9m>Pa+j}I3GTAC}$11u11+p$NpM>rRyaRk8;#5 zQ~j-^luD+pTYVP>k>)%o=v`@E)&{kLQIHb~74|Js31bSfENiz z=k$@;x}Dy9NVrZsSPd>O^>rOGvg+v&pq>SR8>{g z)zvjL{ERYydBm6{_w8Hosz!bFCQV2_S?lyAgkWoY9$#o$N0`ZD?-%AiFP4X|H4Rd4 zSU*(Cm)pV*7`LUQWnfY$R98XeW4^J1<2Pk9Grp?3j}m+~3xyUwd7}NRO_I$(Klj^c zYQrh2ty{P5xy;%bb?1(?rRB#gEuPuqM~PP>5|xLiC;pt7pBz|SUG47fX4i_-7HWR` z_SBm3nKKEou_{#2Y66Qj?{|lq{cP9WO&47EhD`hH2YJQf_<&8@{Db%R^Y~P2g7DXi zqUL^c+r2|Oez{Q;12f2aFV2))`gq{dhwwfXwxOLLx?VKyH_%s4)wa^y`fESz82z$jp!`IP*w1X9U0{G%b*9 zdhFO{rHO}6Pli_qC9E2Db#+741ys~t+X{cg+9uwZ>NJv+P7S|9iZ=~hr&Th}dX@K30C} zyLM$27w;#ltt`&&WD3y~Jn7zpc-Tg*lCB!za+Vg*RAARGY=g%7`t9Y$8`;@J0)PH} zeQHTgNa#YA6TWyOGSVGs!qHKuUqndgNolE=f|8pX@_626-piLSlT#%`Me~l|JrEd$ zTZzS=a~t16B0X(ulRk6^yJUfeMa1fJ`Q9GKW-gke5pM>k)XSdi6cDgtet}^E-8@{= z($riYPWDC8Jo)!^;lc$T1)qEO@B7S+pLNx$c=ANz(4p>+ALAL!?Cj*Q<*>_VFNhmg z%X<7aiE!S!j&z2R*}TFbRYGcZw%_;RvuBwFT$Ed$MrsSj?A*C?W%i>n3ZkQC5*zYZO|J4WJVlH{MTYLB1+?=VYX(YE?B`|}sa$tOX{239t zEn7r5o?dzpxEU2Pv(6n-uWh0WuK+w6nWnYQ&&$9D>HM#$a6_{%ET`Q@+8uAC7qWo;`gHVliBA+ z`8oDw-kwnQBhZE-BE)x@k&Qv3zCLKWN&JeN+tAbF?>tagNNn$h-rhY|cDc94m$e{) zZ7x^j_mKuyvK&c~HV$+BrPf~~UMxra@=G!r%ufY)m7 z%kuyr#ILtEpZq(gZ{x&`xsj5}E*q5w_~{csH>DlZvbwrtA1-N1{`*FRZVvDS538s_ zpwj;1R0O@Y0~y#ItKJyCy$*A{iJ*<1Y8h>`90x?sKTBvDEKJ&%yADXoj~j*H(W!@V zSy{V!j-+@xJi&&g4Gj$~1%!A1bv`r=^V}Ig%swri?LF4*e3fSb*M?kLA~3wGeAj$h z?#t=u=-5)OGfKfTrQ~D(UqL;ttSsc(;6glw-+9!aNG=%`R@O#0hE_&meLcI8q)r=q zccPZ!$!-!4(rSe2Wo~XxCa>=~qUcUU*~n#}>#c&Ce~asX-Wx%sBuJOf%3*v?{O{+i zkk(FSYUUU{JwUuifVoPwW5+6-2Gtc6NqEcn?^|aO^UZhmO-xK6suo|!lSzIyPr*Wx zWZVIUF}jp>#OOLp0XY2pNa5Az_7M-IEeBAldEx}P+65V^)&NKjww5Nxj~xqHjrhIb z1Yx`iDDbPmhD5f^*wwfTVq2L`heT!|bvYJB3QnWK&lqv)05|L|sErV#8*+Ot%LIB#kT zJ-8&bJCrFz8QGz@_@B68ly~Z-OX|13xh>Qv z_ox{$KG+;bP`8{FJ_^^js+;ogk`$#jY~1+v&OXYkl$V%_eq!nLnj$z3{_L;uo&RlG z8bC_=yTWmmGD0k2n0ps;Bm+rt52p2*@7gL#R2SX){Yrn|<2YcO0ESo@AVrT*u5IkC zbltOarv+FJVr-ERNW4BHNnd<-FC;+ak^o}cFOpbl*B>nS&NkvZM}dq?8^X7jmX_i> zszl1u8~jzXc0ye}5sAO&h~I7^98M8I*pYK`VtgF8*Cf#Me9A7Z`!DP35yTM_J8E|j zSEv6}Xwd|?PGlXr^;=%VT98P>f0h@f6A}`Be9SN6+K>>0FjpMJra64EIib?^2SWef zdpipY3w=;_2*Am;fi0N$+)mf^KeJb)5)5tF#-8ZKA6)>US2j7?}{Xo%tc*LwiF-DURu1s59e z-gROF*RCD%ntu`&)?}IN-GJ+H5|6f~B^Wc&SG9E4zS`rGZn~?_7|78a_v|8_y0^>TyF;^H_@`c#I=a@M

g-n{t^RxUWeUZp4?o|ELa zyfB;$&dVk5C5<`XNPJU3TG|5udcD6NrguHQC*h8wi#)Pg?l^$4jw@mnoXhNb4*2@| z7M#J8n^0m@2_+pJ9rN?^yH935;o5K}0Ga=ysI+ufOH0f1=l-}9yP*pQsrh45ytr1f zd{R_YExs62D)%BoBmP9Pyf?5M0KM?tY~7q|0ReY5Zz9!}1N_r-9WFMlyN)0^V114X zJhg7n>0{ox)1Xg|1T=0>8H%MnU*#Q^M$GL z{=_XZ4em+b8+-r$Us?PR!j_vUFXT~P74o?#Y|04Hw~oUZFsS;WUltNw-+e|)17LeCpnCF?cKF&*Opoum8Z>Ewr-q$KBn%20E9O zRd#IbDNIm@yBy?z&fHUDhrnub@AHrpQ?o-uXuek(G#c_j1oMaD1G>FoZRQvuX7%atEi|z zHdIknbsKG~@9#JE*0~ll99alcC3k71tQ!Q)KOEz9P5zK!!Va?wm34>YsAA>#dx9`l~v9=W#PLv-*iN zcGOekED-th>QS)ik&&(p4OT6!7Q_syD@+d3oO|}{iB+%v%qN^?ks-ho(!gwY z&Ja_rrlwZ^un78RmFH~e|CV8uSr^-Ow>35WfcnOhRC6pwkYdx89f4il-KV@%bDLhg zAg`(B2DJ=3R~Xib>xsp4OdZ$KVNPzzx+K+^cPvBKz@P}^GDpv)M4wSbN0wV_sjf9Q ztnRDC3X9pI^AVlfD4$J(o!(#ieb^*0-ZUVxYBwZd?g4$6sYg;?KFGI~agNP?(kZqLukff0mIm*bH_fn5KtY($mwyZmf|Z@ERXCbc^@g zcR>YNp!2ZMp1peuzynS-Gw|^I`u_ddddcK1YO5>W%e}kHMVBf ziKI7`R)-E90!g%m&bhFVEPExb&%zr;2Spy&xN(DO*69C4_Vj+quC*?A8l5F&?}a{2 zpxCWjfvF`9-=@3jttWg63JYS~))tg?B7FNkOjx6`bmrjj@Q)gLG@3Z(ZT?9Dw`+uw z)@8fz-tNJZ8W4aCen2!&hZ#&fG%U>8`nU+oLp|Y2gNJHWkxw2x2uvmVOi4+oP`}Vy zl31&FQcwWVqw~|zaxf~q%PsG9=I$NZCy@}hBo7{p|J(2K|EIzF|6yz^(Pd968=Iwa zc6O%clzxIH0vI{uEnIPFVd1QS!59w>$?wpZhV6wS20is2a>A`!h4|F(-wru?hXJ3E z@Bsi$d!IHiFqj^CyIq5T_TYO5Z91}%hEXvuJh0=n?XQ+gZsC#ln#Z%VAH1wdbxcF! zWRBjQJ9lKC3{ZS)nY8p~_H!wQI`t=SWcJmB&G^v%;kVB_FS2)vi z%RVUs+NoagTSxKIY%=9YK!PU5`xNa6OLKFt+0N4#@4%@DNGN=KnJ1DGlarA{g6njI znBOK!;Zw?E4Pa?@-Hio}`egELtRxqf7cDHt`Z5IOB=M9`mB%V{cx=!dlCHt=40ft)-7=pxo z`0CsvPmvo_SdlPRaiCCjcL@@ymrKsGqrN@^tB+aQnu1krdk~V9m32nsL&AAIJ!TFL z4R>LDZZ~tN+|@bYd_1OR017;GA7G5Una6m-_wke@MPsO^+d`DV#Xyr1Hrdg~>70I! zk3^t}gMtoWTI^|4Q&U*96^V4XyXvaDqM~BG(IHZ7+c@K485!q_&mfrBuV2@{cNG}a zuBVjifNd8_FYO`KJtV)l$LFgOV`HVDz2bpiw~7P;#XNQW5$8#d2)!$ASiU3XwNR+d z$H%>p_LceG1L?X!GnV&Wd=kw<`od4(>0iIZ8K{8Z1eJ;yO0C;7$E6>lxpVc(l@j~@ zRjBckv$LXivj9+N+4oBrs**?(glLF3EdQ`gFKkGjEF<%D>R?Z?^}zS<`w7vhoBe?8 zD_b#=-xv)Y-Q4taQAvpf9-iqfH*b7XX96Enh=_>DenEqC=k~EtlTsE}SN`;4O>gta zaw>8hzNxpcx^mSMOEzMSjD+@+bw@U1&ym`fR&!J!PY^8)t7(8*_lrF=($@aHyx^?# z0P%Ce)buNwRQ&w>-~pLOix}iRey4mJyx{T7CcK}9G<5M(vGwTa=wKE~bB6Bg&rBJ* zyMya?uXWDMO`OZnJ!Iea``Y~O|9Amp4L+St4#;-A)diZ<7{PH=W64BM`zsa{AZm}W zu&{#4zphf*OOQG@3>5J_c9%NHY;L?8bB`>Op5cu;`_*CpCJqNDr?d=5i35p2Pk_b0 ze*FrSW3^RfJHqbnLHmYCo))hIBnet@?hi!sNJ^c*3L57p;5iVP*|)%m$f9M-ufBSI z`!7n}*13ai-&-;p14AoVLM~4`;4rkDeJq+k<0}s)#Ldy?qy{RuA%!?ejSu5As5d;$8q2h#FGE^-UEO;Y^C~_ zFF{l^xk2PiZhadVxQc!V8Wlv~5;RvcL|r9LgfUq`iz?(?;V54rVUOtee{n>~4WRdjgR&C@F?P7C2tuRnmB_kz%oQeQoZ7S;$2rs!skqTmizt&d50pfR*dU zXwh`AW!=^pE0ZyLcua>mBLB9h>=}R-&vs}UrjiP#Q_j&*QNI^mRgw89=>=WK&PWtc zk*R{~Qiasleg)I(M7mq0iTksw=&bjzt*t9hm$p&f86A&2w zsTjKnthAXI$o#qpp{BRB-Fn>lKuBGH>3t_Vl6a0@bJYfBmCZrqp-;n375n8mV$FU! z7eGM7{swM6Ef&A8j9N4DXto%y;388tJ{Y2`TaYagni@+;KoZ-5kB+ISCG59mf(WKc z=m0SV$iB$?Xg?s^*)SLN!M!2)9f>_lE4kWjf*l{sJVGpF9a_!7bX@2a@s|cD9w(@F zg5UD;GAIYiUL0gkid0BQf;&V+9sz10sUbadC_=UJD~M6gNKGXS0+x77^Y2?rh**N% zpo5Idy(NUtkxQs9;^&_UDFihRy!XhRg_6;ShCjIQ?c-O_>;@h{IXU`~Z+~|F?sUD? zmLN?4rr<5xU$ip$tAKT<JpHVg_UEi82EW>d|6r9f4M@GH3k6A&lH-!h6dN9Rs0u}xO9FBO{jj! z&bDnFBHq9(^m}A+H;fBozP-8c{XJ)h=5H#6m zF$CY3PGuNt0*wO>xNi6j83Y(f8VprQtQczEbwf@?2Ztx<5(WfNVDW~Ocsou*aweAK z)lP#mXKvrVt(hS4Jctv7!;-!4#)%$NsKRe-@;Sd={Dnrev9 zK|vb{sv{0szi;0@fZKihror?eGvKnAv@yUuG%l3+7<+!KyT~gp{tK+$^4&cm2{JOj zVAtS_#+8+om0vbCJ}obI`PH`qeu;8^7bx~951^X9gXgt*wngS{a9`2~15+9&-Br3bksiBWE8_E=mGsK_^4^eYJ?h zK{U=0EdV-1apz(t$7JaV16j8gS!%&8gQ##!NqtiIS3rN~hF*twb@(1MHHH z>+lngeX@$DQOO>TS=>!PEh0ejJ?zKC(`W+tCZ z)6QO-+B~ZKYBx<-WHNh8DAbw2;9vquBRuc!w{F8sbe-7H0Bz+m)Fnjb2;KT~n8}cU zfH8$Noyef?t!4RMtvhx%`RDF8e-(u-gnIpFw0#)eWZTAd{M)#=^7Mp}uis$z8h0JF zGW(D({^*p3+eG46SAmy*twYuxFbX7j`NIlch{htzmdw5M&QPQzs0*HF>*XSPTkal= z{M$omW~ELYwf>~HFq88p>Qod%8YJ>8Q`2KV!Zi ziK&(Cv`HcA*EUvGUzZbb5gNo%eUf(nX$Xnz1|vVHop3to= zOw^|W=xcJ@Fi#~GFXOwqjJ+jdRO#|QO$BDl3FX>r*coV1xKKW4V_Pgs_`f?!)GiEb z!w3g!5AYLVbf~Io;<4rW@6zST0nX|0@NkTqTiU@d=hXTnq$oLgc^{+^#EZPc7e#cf z5ee7Rf6|%#+QGItfaL{n7bZ#h=+Q9cw89XG0BFBKj@*;nvMW#)L&mbQpVCg%Moi57 z>hFhU`yz-2mqVK8r zCBJ6%6G}L;g=C?8%0c<$8n|L^a>?KyxBAd+P*7}lt#8;J`v&d1=41t)-XjuBBIB7K z%A<6{SVZ6SYpSWuuP*(P;s#>fisdW}mN|4NHns{)b!bko(7{bHzqBMHEqz;V3{*SM zphQ?yG{cw6Pan%@3vm$%2lbePnfXEA0g}`ybMpt9f-n;x)zz+98d5fyTUg-sAXPS+ z;t#LcTiao`aVx*B6a_pqk~ShQa{E3( z$P^ROwagWU)c{to$9y%>k>GBaJ+G;$`Ka7TPwC>t%%miv?!jtKF5>mnW%S$VXa#Nn z*7ickjT<+>vQK?_LAb}pyN*zut@gTtz?_W~Wu~6BSH6n2Lfuz3k1glPH!?DI zrcZp#J@w;F>>hCXzP>()++!;*XC7Z%NNQiyw(m@NSVC|5Ut*_rMsgU;1soiA;g=k{ z5@Hvch7NCRY^;35ld!yaKQU&N?oWjdy}m1_b00iVz7XoT?F9nK&(BZzqPB1>>LJVx zUmW%?6(Wt#Oifk#uF3NX96nrWT;s!28UBh;)m?w6QWZRT(poc(%oly@R+=S$rxQXC z)5r;%RTNDgYAPtLYjt7x9J&;EA)v>`pPf$KQC(g5_HGy#=ZukY$AqH*P7>lK;)r`s%}n((G(C0xjPNg%uah>d8GZ&&fnJL#JbQt-87zT-Xz z-IoAI7rcM!yV=S< zdDPuHgC?Wu>?WGjr+;5_)4K!(b7gFJnEsE7=T=UO|6kysu^@RUiPeGtG)3@WVt~WPVY&s_<0h^5r@BpDb$x!(Tve3mv zHx0(Ri7+uS?WZ<{LJVVG=Nd+_I^CiGt0i_5UIhgOkVj5vX(>QZMFW@j!C$Y-S)&+; zylXWcviCjR*Wc_sz{@4`X7i{zReY4(#*NNfmLG0SU|?bSfJP?f94$u0m?M7}(S<+) zs##s!bMW9nF|o&J09Y7RVu2vzmO{N-UjFNMN%`-77x-Hi#eh!X`Gu9&=$Xe};O?d- z4G|W~O`F)~%eR@pQ_j-Uy-obQW~uGMz{q=Xh~LjFTevgnPpljIK0IvSQz|Me3kXY! zP1#cPu~GVcVWc)>&8H7G)qTshjHaGH?15VNHFg8)zMJV-HnJLGeISDZmTMfh3CzG!M_Q00r3aF=C_Y=o7( znJb*1feLkGyWIJZ(R@KX#y?;UcJaj_K?7m_eYh@fBN04%v^3wE@(PXhtkHu{fs!}@}zTPJ1VIyT;c!;uVM zl!QVJ${kYCLCMdz2X>DaGeR*kIEK}OG*1)&y7j-0j4)o?eFx$bR8B~J(~Ug7Pm(qk z6Xs~-82x9L`TQmoBN;TCQSpIh(e@$qC^Q|2q20Q7kCT9B-92dcuR$(t^yCS8YaA((@;MQSnjo;?Me{kfuiCVVeEx>qK@)kB{J ztoY3c-$`aJ@(h5poY(ws7|xp)T+R##AX}gZ1*a1Y4NYkg$!h~OZ-RuS_d5M-QPV zj`8YySDm#JW0pj^$UJ)f(d5+B6acgP?=MH>D7iLBY+)w1s^esWm)A4@GDW!Q8yXug z?Hh(o_15j%GwoUmu6Up}Q`Nscr%#4-Z+dz-g0!^=dmbjdGvGCejUJZ>jfrUo-1=vC z_$#!R#!ch6hvq%$y@)q-XUq!D44n7Om!dvJKxyc$|2#%1qT~F5>|_C^px|Ki-Utin zBE28oVceh__3@wgiDZ|`Kz_^1Ks5&hfi47A%ep^y13RHJAt@RHFd>o%YmE&vcVrnf z1Q2s{D4wDFH6cBuA{Zljw$L2;)M6lfeZmH2a<;WJ=Q|WuaD=L7&m<)!;W<~u6z^gR zQ6M+d4w(9n!s^j{4KNh8ot5R~2f8`=`Qkl}HaDA_n?c=oOG-{DoxZYB z!bd33L=0%1upeMZC~|Pf-pA-);xq-!90Nl`@GX#fQyH#pA4PD1y~02g8y|lV8MAaC z;Td{e{T0rZfXBq>X%N7yz#n){FRUfXoWk;NiXKPJGe?d*#}#q>0KFU7n^IUgMJO(2 zp|65H5fK`?2rRYtUj94%M`zw6I(U_?gZ&f!A(NZvZ~&Wlqh{aPXZgll5_i47=k()y za#!8(9`2g54tLGLhCiyJVqsx%9KCMv_zCGuqR-xAUxSS&dV(`BaorNt^Y2v%k97W@ zy37`)raA@&xqH1KrTY8(%gf6vtjxsBT@bvX%onSEszB;LMgG`Ah*?1wEbpm1^_zfe zAYRCsy`;jLw&FN}W*>?vI>atM}Pz#IyP=~Z<2qDPdtj>f8&*mf5J*Q+QiTkR`eOq99=HVDl8 zFzJ-cU%8F{v&p$LXQUx45ajpa>BtEYQt@*rYGfVa%naBY!NE|5!X~5}en1RycXdUx zVL!IW2!yTLwS)L7CM%NjkQ2fMEhkHvo9{!y!=J&nWoXEW&sjldtzAR6r5T&rvN^$V zq?Na{h%Fw4%m*EK6j`WKmNGP?w{Y#P9__F8Mu+DE{Czf^!uT9bhVFI-hA+dz!F#z< zRmr>?T4zSHl3_NNKYZ8|`9!++KEo7p3p^8>Hf=)r^kalN6>9~NKvT0B;sX*ldb^Eo zoCjc-ngAOF+9bRyBBXFd-VNFJkYV6hgXAJBE87NseY5T+L?etBQ&->JeFq=Zgpfhv z5n!MKVr67zCZ+_u-~H$3J0Tgb2B#o>Pn}GVk3>fmW?!WCT+5i(=J33+?KM*d^_4&D zT;IsDZJV`baY;#rP_F0MbqSU@iq$kY=Ih8n7kuH%o^bfJLesX?Xv2)6o3o`oVE2BnjmmX!KC)p0f56f zAQ;z#v-&efA1T=^vnCN~chY0is)bUM`YErT1XoOD8;W;QQc`0i&l;p6P+c89-u*sG zb0hDS(rZqQmZ)0azH_G=w8nRJAuIF>JP?&|cp%`=1Unb3LIu6{aXq!7c#&8jbr5;& z!g}JE7rh9quRBwR{P zgNv^I?>W5`-5lI=vC3QmW@;RTYSl;M|KR0t@44pdQ4Zw7vdbl2i?^HHgcjwlOqoLq zgHHLQtAM}fENKfeeG0p}y2$2*ps06&oPyt#FJC^sv;lsmzLpl4+pd7;+FGuYh)SH> zyU9c^>%^42w|QVWqa=Ap0*-N*QP{Ja=^Z=vI$`exq`rd}8nz&%vf*%;q7+q7u2S$6 z6H7-kY5lBZDFJ3H63flxZ3TYA<_k7VsT4Es77>MViM|#O#X)dm(O09I( z&^H6IUtl%%avW;jUg|umA{@Iq43$JU7OdCsGVSNd&DtA@V{eLDvfTDibr8mh5F>$# z;N!iBBXw@sHi$*AC)nE+)|QKiGck02snD}i^06P+Q1t*w*dzYm*e&(gB1`(>vR~{hEZ0TTOooUtH4ID+y-Qj`TI#R5 zS_Z)fws6~Bi#*St^O09~Jh%}>I@e>u$xjV8buAU#^C-L6B$OLA%r7j!(o>jpgMo}< z7Sqm2uI5)(eswML_#O7Db+v)$)<^`U;p~WNZ@FVSR9kp0K-4|gR^`I3fFi*(XKwFX zrV+m{@b`7P*ycNRuT<*RX`*0}2*o*0}P94#Sk~(aW3Ohd#JvkHGPHz*) z2Ak-)mmzCF6$UA4MQ`No+q@$In=}Ij0u9k1mzJIfx4{PIfrZnbax108HlnP+7Xp-V zBX=0xA42nLFVfKb>vxblcNKyO&>{-Jw~>+g&eO(Mu3p7Smowh1#Bp0VA(YGFGIXuY z&A+4Hfs+TzD=YLo^5HRq>vD-@xrsdkeuC3XW#CUJG?%osqj2W7tn3fu_@8jICWK|JEs3Or1cFD;%*$ z-*(eR#fYG-W9x|H#Yd@X3o!;fpq1u>$(glK*iT~B2VwQwZjZ z8ZJm8i=&H-TxTW|^b@Se{&V?rH|i=hkU)@&lCE)MN8zaV6YGu{wG7<~!^_szuiY3f z=IG^uup%5v1N6vz(F|lb2D<3d_%n3R>gk!=*}ZjR=!H~_qt`fEjsp1_vPx}+Xg$^W(_2J?W3h~`QS4j4H1^Bb&A zNu1$c!NUNl?>c7#fF|bd99b1Hl zo!tN`JZvn;F>v%QVoRf>_`n5;GT3mFtI17~E0rNJ95M$^Q4vb6z0YJl>!lBmw#$2! z@BVpl-ijE}iBxS_pXKuLE3he;?alI^9%=a>&j;FCzE}Bs9~}?O1P6o%xfDbJ7q$Jz$0vSTn@W?n-*d3u~lsSKW z_XT@^4SFAOti}}kZ!sCV zJ9r3zFvrD$$j^0!*iG8AU*l}khpv2nW@>mty5FSl!=>wgJuO^uMhEZRt5<63>c~7- zLH^a$sFZ4QN|pyrpU9^0?%UUn==u6TMnE{A^EmxrzvU2Z6y=++&`|b6 zP7fO5DB8`^>=U%W@4z}lpAz=|!NGbnZi9rb$lcCELqmeh)JC<(xZ-TGrE#E#`K?Kac@zG z;f(8g_wHt|-r?5jG~byeF}RnAv){w}HM!Z5M%t?$=$V;)1Gc+hXP1;nyx2K7mgXlf zlq!wB((99u;yw_Ocx&@kK~OXSK0dNoe3&xdR=K;?kJ8Gl+pjO%t3-x|rU|`iYz$uh zv-B8?ga8SQLK6&!IVmZFA+P=U@li{Jg_VUx((?+lol|C37KaGED9+fyY>rlKEKXFh zvZ8+OYOnk@f~pGf6>1b8A797G@rjA16DJP(2>!XgcWe0vp(k*dV<5^REKP$>AXxv)!=|`u{3N;!D4ImulxYlo7_~o;UR_`z<4oUii z!_Q2^w*qwG$4LJF7A8OLKfn6nCOUTF1e%tLv&6{~TG;wx@7?nvK=wazh18k?Bn3aL ziOfbnH1z+cdM06tem!CfFdQ+i3<3sC(oyOHp?{Dvh4<{ag!XH{*EDT#-64lBwS@G9 z3euzhB3dnMk*v%NhILf?}(-dYAV5bZb8`^}%%N*pCQ^Gj5 zaTjg{gVo1KF!$j;fwAI3%LbAR7E!YWKSVI}{X3YvaNjmIwvn;1+{eeDk3iJP^IU}g z0#?;hv?B;CbjY~@*cccD$#jqht*ka=@MK_5yoG&$(K|c!Y_Iyys!WN+=w@8SX^#K!m)#z567Z>h)%m&`@wb zACra3Bn5#ObvnoLT!EPi7#+k{9n{UauG-pK2!+J&Oh5tR4+JP-AXm?SqrvZekkvp8 zp!;)e-CAVzKFucYCQLHC-y!97dNTVxN0hTAVQZao%r_KkX=+;1=GEg-R;L2yeFs4m z$qhF^Z)aubEe9my!fv$AA|qQ+RMy~uEewIMFy;$?p9U42GGce{Fth!tJc5+eXFaURLa zcB`K%01qiahHlu`C$ideHg_z^0pRn)hXc@h(?uWtIE%^&-@|5JG(2*owSXRSS<4o| zB&c{{0WtGDLaKy|%gV=@3FYXi5Z%i`AOg%Rl&JLTgHlpb z2M)MF-5Q&S1DV(v_{?X;z#E;ERgE`x>Tg@n;=V1O)|vJ*WDeQ3ESN$f;>AwKbzQD- z9YTg9y1&T$upk>&=%#9ia~_(i4`YR>1{-Add=wZ7;{HCGjp#^;-%Yr4rvhU^JaqT; zfQ{k2sMy&;W$%>GPiTh$$6Q3y8~X|o;r*xAeXP!sIK#@uHjnXmdU!lCu7Rl5>)yWt z8v?K*6&)S;6OyDWv0o|C-vvhdNy91BR09C%y$SsGT_QnV*dITlz`hc33nW^agt#$ zjTELLv~WKh=@>`nwUg^)RO3LBw4)i?7!6)NeRz0SdkXLiFhs^icLf1Z^s!Uvpq>UW zF420ub}ihQvJst+r0D2^OCQBNThuqCaKQma{5lhCfB)@gtp367f4KgC$@KpV)%mnW a@qKZZGOLq4BYqN#bWG)h@?)~ewf_h4SXfd3