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Anthony Scemama 2020-06-13 00:46:12 +02:00
parent 0c6984f085
commit 29460089c9
1 changed files with 122 additions and 13 deletions
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@ -1955,7 +1955,7 @@ return result
| Li2 | -0.431398 | 0.000031 | 0.038703 | 0.000036 | 0.038900 | -0.123788 | 0.022885 |
| LiF | -24.603937 | 0.000137 | 0.217881 | 0.000157 | 0.222000 | -2.584419 | 0.098261 |
| LiH | -0.788135 | 0.000087 | 0.091803 | 0.000090 | 0.092430 | -0.393157 | 0.056186 |
| NaCl | | | | | | | |
| NaCl | -15.310258 | 0.002606 | 0.169527 | 0.002612 | 0.157400 | 7.609589 | 1.638873 |
| N2 | -19.946437 | 0.000151 | 0.357604 | 0.000168 | 0.364600 | -4.390231 | 0.105473 |
| N2H4 | -22.262196 | 0.000381 | 0.673428 | 0.000397 | 0.699600 | -16.423183 | 0.248963 |
| Na2 | -0.390904 | 0.000057 | 0.026697 | 0.000091 | 0.026800 | -0.064714 | 0.056867 |
@ -1979,10 +1979,10 @@ return result
| SO2 | -42.288884 | 0.000689 | 0.374548 | 0.000698 | 0.414400 | -25.007461 | 0.437763 |
| SO | -26.203776 | 0.000374 | 0.185305 | 0.000380 | 0.200700 | -9.660639 | 0.238324 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 5.38 | 0.19 |
| | | | | | | 5.42 | 0.29 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 5.38 +/- 0.17
***** MAD = 5.42 +/- 0.29
*** TODO FCI
**** CIPSI
***** Table
@ -3753,7 +3753,7 @@ plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 noti
| | | | | | MAD | 3.16 | 0.26 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.16 +/- 0.26
*** TODO $\mu=1/4$
*** DONE $\mu=1/4$
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.25
@ -3832,15 +3832,82 @@ plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 noti
| | | | MAD | 5.48 |
#+TBLFM: @>$5='(org-sbe "madformula" (data @5$5..@>>$5) )
***** MAD = 5.48
**** TODO QMC with Jastrow
**** QMC with Jastrow
***** Table
#+NAME: qz-dmc-0.25
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
|---------+------------+----------+----------+----------+-----------+------------+----------|
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 4.38 | 0.94 |
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| Be | -1.002938 | 0.000039 | 0.000000 | 0.000055 | | | |
| C | -5.417876 | 0.000075 | 0.000000 | 0.000106 | | | |
| Cl | -14.944556 | 0.000140 | 0.000000 | 0.000199 | | | |
| F | -24.189626 | 0.000167 | 0.000000 | 0.000237 | | | |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | |
| N | -9.789256 | 0.000069 | 0.000000 | 0.000098 | | | |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | |
| O | -15.892887 | 0.000052 | 0.000000 | 0.000074 | | | |
| P | -6.464934 | 0.000111 | 0.000000 | 0.000157 | | | |
| S | -10.112105 | 0.000039 | 0.000000 | 0.000056 | | | |
| Si | -3.760396 | 0.000027 | 0.000000 | 0.000039 | | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| BeH | -1.589059 | 0.000072 | 0.086118 | 0.000082 | 0.079400 | 4.215448 | 0.051571 |
| C2H2 | -12.494091 | 0.000117 | 0.658333 | 0.000190 | 0.642400 | 9.997862 | 0.119078 |
| C2H4 | -13.746601 | 0.000181 | 0.910837 | 0.000235 | 0.899000 | 7.427667 | 0.147410 |
| C2H6 | -14.986311 | 0.000323 | 1.150541 | 0.000356 | 1.136900 | 8.559772 | 0.223334 |
| CH2_1A1 | -6.707476 | 0.000171 | 0.289594 | 0.000187 | 0.288900 | 0.435632 | 0.117236 |
| CH2_3B1 | -6.727407 | 0.000155 | 0.309525 | 0.000172 | 0.304100 | 3.404335 | 0.108012 |
| CH3 | -7.414577 | 0.000228 | 0.496692 | 0.000240 | 0.490800 | 3.697052 | 0.150812 |
| CH3Cl | -22.499493 | 0.000431 | 0.637051 | 0.000459 | 0.631000 | 3.797375 | 0.288136 |
| CH4 | -8.095278 | 0.000370 | 0.677390 | 0.000377 | 0.670300 | 4.449199 | 0.236721 |
| CH | -6.051364 | 0.000138 | 0.133485 | 0.000157 | 0.133900 | -0.260635 | 0.098622 |
| Cl2 | -29.984598 | 0.000373 | 0.095485 | 0.000467 | 0.094000 | 0.932063 | 0.292734 |
| ClF | -39.231612 | 0.000339 | 0.097430 | 0.000403 | 0.100100 | -1.675158 | 0.253047 |
| ClO | -30.939375 | 0.000253 | 0.101932 | 0.000294 | 0.104700 | -1.736998 | 0.184625 |
| CN | -15.495774 | 0.000580 | 0.288642 | 0.000588 | 0.288800 | -0.099272 | 0.369232 |
| CO | -21.728158 | 0.000517 | 0.417395 | 0.000525 | 0.413700 | 2.318495 | 0.329371 |
| CO2 | -37.832935 | 0.000818 | 0.629285 | 0.000828 | 0.621400 | 4.947609 | 0.519360 |
| CS | -15.804483 | 0.000424 | 0.274501 | 0.000433 | 0.274000 | 0.314488 | 0.271590 |
| F2 | -48.430097 | 0.000224 | 0.050846 | 0.000403 | 0.062200 | -7.125030 | 0.252866 |
| H2CO | -22.913163 | 0.000281 | 0.602393 | 0.000296 | 0.596700 | 3.572645 | 0.185497 |
| H2O | -17.257894 | 0.000247 | 0.365002 | 0.000253 | 0.371900 | -4.328755 | 0.158499 |
| H2O2 | -33.202749 | 0.000358 | 0.416969 | 0.000373 | 0.429400 | -7.800661 | 0.233981 |
| H2S | -11.402570 | 0.000078 | 0.290459 | 0.000088 | 0.292000 | -0.967113 | 0.055028 |
| H3COH | -24.133042 | 0.000486 | 0.822267 | 0.000495 | 0.818700 | 2.238148 | 0.310451 |
| H3CSH | -18.290270 | 0.000611 | 0.760277 | 0.000617 | 0.757000 | 2.056450 | 0.387332 |
| HCl | -15.615072 | 0.000064 | 0.170513 | 0.000154 | 0.171000 | -0.305878 | 0.096843 |
| HCN | -16.210974 | 0.000560 | 0.503839 | 0.000569 | 0.496900 | 4.354451 | 0.356994 |
| HCO | -22.257793 | 0.000227 | 0.447026 | 0.000244 | 0.444700 | 1.459740 | 0.153371 |
| HF | -24.908978 | 0.000225 | 0.219349 | 0.000280 | 0.226100 | -4.236047 | 0.175771 |
| HOCl | -31.597675 | 0.000535 | 0.260229 | 0.000556 | 0.264700 | -2.805717 | 0.348806 |
| Li2 | -0.430271 | 0.000068 | 0.037564 | 0.000068 | 0.038900 | -0.838362 | 0.042777 |
| LiF | -24.609492 | 0.000101 | 0.223513 | 0.000195 | 0.222000 | 0.949174 | 0.122562 |
| LiH | -0.788002 | 0.000039 | 0.091645 | 0.000039 | 0.092430 | -0.492316 | 0.024461 |
| N2 | -19.938355 | 0.000398 | 0.359843 | 0.000421 | 0.364600 | -2.985240 | 0.264476 |
| N2H4 | -22.265279 | 0.000350 | 0.686756 | 0.000377 | 0.699600 | -8.059900 | 0.236267 |
| Na2 | -0.391199 | 0.000032 | 0.027012 | 0.000039 | 0.026800 | 0.133328 | 0.024282 |
| NaCl | -15.285533 | 0.000513 | 0.158884 | 0.000532 | 0.157400 | 0.930924 | 0.334005 |
| NH | -10.419028 | 0.000123 | 0.129769 | 0.000141 | 0.133500 | -2.341308 | 0.088359 |
| NH2 | -11.076950 | 0.000227 | 0.287688 | 0.000237 | 0.290400 | -1.701795 | 0.148942 |
| NH3 | -11.760248 | 0.000399 | 0.470983 | 0.000405 | 0.475500 | -2.834438 | 0.254124 |
| NO | -25.919163 | 0.000536 | 0.237020 | 0.000543 | 0.244500 | -4.693549 | 0.340530 |
| O2 | -31.973871 | 0.000687 | 0.188097 | 0.000695 | 0.192400 | -2.700261 | 0.435901 |
| OH | -16.560042 | 0.000126 | 0.167152 | 0.000136 | 0.170200 | -1.912559 | 0.085442 |
| P2 | -13.109553 | 0.000568 | 0.179686 | 0.000610 | 0.186000 | -3.962250 | 0.382525 |
| PH2 | -7.708833 | 0.000244 | 0.243894 | 0.000268 | 0.244000 | -0.066708 | 0.168278 |
| PH3 | -8.349334 | 0.000506 | 0.384392 | 0.000518 | 0.389000 | -2.891463 | 0.325190 |
| S2 | -20.388781 | 0.000236 | 0.164571 | 0.000249 | 0.164000 | 0.358163 | 0.156037 |
| Si2 | -7.638372 | 0.000473 | 0.117580 | 0.000476 | 0.121000 | -2.146359 | 0.298922 |
| Si2H6 | -11.378770 | 0.000467 | 0.857960 | 0.000470 | 0.849000 | 5.622696 | 0.295226 |
| SiH2_1A1 | -5.006050 | 0.000247 | 0.245648 | 0.000248 | 0.243000 | 1.661813 | 0.155917 |
| SiH2_3B1 | -4.974397 | 0.000267 | 0.213995 | 0.000268 | 0.210000 | 2.506722 | 0.168150 |
| SiH3 | -5.626385 | 0.000121 | 0.365980 | 0.000124 | 0.363000 | 1.870270 | 0.077904 |
| SiH4 | -6.281099 | 0.000478 | 0.520692 | 0.000479 | 0.515000 | 3.571494 | 0.300315 |
| SiO | -19.961401 | 0.000239 | 0.308118 | 0.000246 | 0.306700 | 0.889539 | 0.154490 |
| SO2 | -42.317283 | 0.000835 | 0.419404 | 0.000843 | 0.414400 | 3.139903 | 0.528705 |
| SO | -26.206785 | 0.000297 | 0.201793 | 0.000304 | 0.200700 | 0.685633 | 0.191019 |
|---------+------------+----------+----------+----------+-----------+-----------+----------|
| | | | | | | 2.90 | 0.25 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = +/-
@ -4035,6 +4102,50 @@ for basis in ['dz', 'tz', 'qz']:
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_inf=dz-cipsi-inf
:var dz_dmc_100=dz-dmc-1.00
: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_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :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
@ -4106,8 +4217,6 @@ for name, basis, method, mu in data:
[[file:rsdft.csv]]
** RUNNING
- QZ, mu=0.25 DMC: Si2H6, C2H6
- DZ 1.0 DMC : NaCl
- DZ FCI DMC
* Trash :ARCHIVE: