Update sad guess files

[agoetz]

Update SAD guess files for all basis sets added after release of QUICK-21.03.

Closes #399

Reason: The old SAD guess routines were replaced after release of QUICK-21.03 to improve performance. SAD guess in QUICK-21.03 can take hours to days for a single atom for larger basis sets. However, the new SAD guess produces wrong results. As such all SAD guess data added after release of QUICK-21.03 is wrong.

SAD guess has been recomputed using QUICK-21.03 and updated for following basis sets:

• 6-311G2DF2PD
• cc-pVTZ
• aug-cc-pVDZ
• aug-cc-pVTZ
• def2-TZVP
• def2-TZVPD
• def2-TZVPP
• def2-TZVPPD
• aug-pc-1
• pc-2
• aug-pc-2

A few SAD guess files were deleted. These are for very slowly converging (in QUICK-21.03 SAD guess) elements. See issue #385 for missing SAD guess data.

As an example, below is the SCF for caffeine with def2-TZVP (input taken from test opt_caffeine_b3lyp_3-21g and basis set changed). Calculation using QUICK-24.03 on Expanse single A100 GPU.

                                         SCF ENERGY
| ------------------------------------------------------------------------------------------------------------------------
| NCYC       ENERGY         DELTA_E      SCF_TIME  DII_CYC   DII_TIME   O_TIME  DIAG_TIME    MAX_ERR    RMS_CHG    MAX_CHG
| ------------------------------------------------------------------------------------------------------------------------
|  1   -619.822672358      ------         7.392     1        0.03      7.36      0.01    0.2374E+01  0.6235E+00  0.1067E+03
|  2   -602.995771173  -.168269E+02      18.242     2        0.03     18.21      0.01    0.1737E+01  0.5760E+00  0.1067E+03
|  3   -597.045783840  -.594999E+01      18.608     3        0.03     18.57      0.01    0.1717E+01  0.1982E-01  0.1207E+01
|  4   -648.377694833  0.513319E+02      18.018     4        0.03     17.98      0.01    0.1806E+01  0.1682E-01  0.1205E+01
|  5   -641.792561124  -.658513E+01      17.430     5        0.03     17.39      0.01    0.1524E+01  0.1379E-01  0.1178E+01
|  6   -673.249486840  0.314569E+02      17.237     6        0.04     17.20      0.01    0.6325E+00  0.3587E-01  0.5710E+01
|  7   -653.843041004  -.194064E+02      17.307     7        0.03     17.27      0.01    0.1110E+01  0.3523E-01  0.5718E+01
|  8   -679.934732579  0.260917E+02      17.123     8        0.04     17.08      0.01    0.5091E+00  0.3670E-02  0.2982E+00
|  9   -679.910985157  -.237474E-01      16.207     9        0.04     16.17      0.01    0.3939E+00  0.2363E-02  0.1663E+00
| 10   -680.537359233  0.626374E+00      15.750    10        0.04     15.71      0.01    0.1226E+00  0.7081E-03  0.6038E-01
| 11   -680.584293239  0.469340E-01      14.899     1        0.05     14.85      0.01    0.4479E-01  0.4197E-03  0.2016E-01
| 12   -680.595718334  0.114251E-01      14.522     2        0.04     14.48      0.01    0.2195E-01  0.1901E-03  0.1418E-01
| 13   -680.598553356  0.283502E-02      13.782     3        0.05     13.74      0.01    0.8720E-02  0.6610E-04  0.4481E-02
| 14   -680.599115522  0.562166E-03      12.733     4        0.04     12.69      0.01    0.3275E-02  0.2039E-04  0.1911E-02
| 15   -680.599144231  0.287083E-04      11.450     5        0.04     11.40      0.01    0.2219E-02  0.1078E-04  0.1006E-02
| 16   -680.599155898  0.116671E-04      10.697     6        0.05     10.65      0.01    0.4735E-03  0.3355E-05  0.1940E-03
| 17   -680.599157134  0.123640E-05       9.521     7        0.04      9.48      0.01    0.2338E-03  0.6278E-06  0.3829E-04
| ------------------------------------------------------------------------------------------------------------------------
| REACH CONVERGENCE AFTER  17 CYCLES
| MAX ERROR = 0.233801E-03   RMS CHANGE = 0.627807E-06   MAX CHANGE = 0.382868E-04
| -----------------------------------------------
 ALPHA ELECTRON DENSITY    =    50.9999320124
 BETA ELECTRON DENSITY     =    50.9999320124
 ELECTRONIC ENERGY    =  -1587.563375620
 CORE_CORE REPULSION  =    906.964218486
 TOTAL ENERGY         =   -680.599157134

------------- TIMING ---------------
| INITIAL GUESS TIME  =     2.542309000(  0.99%)
| DFT GRID OPERATIONS =     0.101677000(  0.04%)
| TOTAL SCF TIME      =   251.217785000( 97.89%)
|       TOTAL OP TIME      =   250.541169000( 97.63%)
|             TOTAL 1e TIME      =     0.299833000(  0.12%)
|             TOTAL 2e TIME      =   238.988347000( 93.12%)
|             TOTAL EXC TIME     =    10.867075000(  4.23%)
|       TOTAL DII TIME      =     0.661934000(  0.26%)
|             TOTAL DIAG TIME    =     0.202573000(  0.08%)
| TOTAL TIME          =   256.633579000
------------------------------------
| Job cpu time:  0 days  0 hours  4 minutes 16.6 seconds.

Compare to this output with the updated SAD guess files:

                                         SCF ENERGY
| ------------------------------------------------------------------------------------------------------------------------
| NCYC       ENERGY         DELTA_E      SCF_TIME  DII_CYC   DII_TIME   O_TIME  DIAG_TIME    MAX_ERR    RMS_CHG    MAX_CHG
| ------------------------------------------------------------------------------------------------------------------------
|  1   -682.828140729      ------         5.894     1        0.03      5.86      0.01    0.2048E+01  0.7155E-02  0.3608E+00
|  2   -680.185641698  -.264250E+01      16.690     2        0.03     16.66      0.01    0.3486E+00  0.6071E-02  0.4759E+00
|  3   -679.058902560  -.112674E+01      16.422     3        0.03     16.39      0.01    0.7441E+00  0.4638E-02  0.3953E+00
|  4   -680.524980959  0.146608E+01      16.087     4        0.03     16.05      0.01    0.1067E+00  0.8766E-03  0.5830E-01
|  5   -680.590219680  0.652387E-01      15.068     5        0.04     15.03      0.01    0.3734E-01  0.2762E-03  0.1901E-01
|  6   -680.597419871  0.720019E-02      14.078     6        0.04     14.04      0.01    0.2051E-01  0.1204E-03  0.7980E-02
|  7   -680.598892483  0.147261E-02      13.293     7        0.03     13.26      0.01    0.6674E-02  0.4362E-04  0.3723E-02
|  8   -680.599134094  0.241611E-03      12.303     8        0.04     12.26      0.01    0.2876E-02  0.1259E-04  0.1189E-02
|  9   -680.599155526  0.214325E-04      10.959     9        0.04     10.92      0.01    0.5810E-03  0.3918E-05  0.2734E-03
| 10   -680.599156852  0.132629E-05       9.764    10        0.04      9.72      0.01    0.2310E-03  0.1410E-05  0.8954E-04
| 11   -680.599157097  0.244709E-06       8.695     1        0.05      8.65      0.01    0.2313E-03  0.5995E-06  0.4200E-04
| ------------------------------------------------------------------------------------------------------------------------
| REACH CONVERGENCE AFTER  11 CYCLES
| MAX ERROR = 0.231288E-03   RMS CHANGE = 0.599515E-06   MAX CHANGE = 0.419953E-04
| -----------------------------------------------
 ALPHA ELECTRON DENSITY    =    50.9999320365
 BETA ELECTRON DENSITY     =    50.9999320365
 ELECTRONIC ENERGY    =  -1587.563375583
 CORE_CORE REPULSION  =    906.964218486
 TOTAL ENERGY         =   -680.599157097

------------- TIMING ---------------
| INITIAL GUESS TIME  =     3.087171000(  2.13%)
| DFT GRID OPERATIONS =     0.102831000(  0.07%)
| TOTAL SCF TIME      =   139.552384000( 96.28%)
|       TOTAL OP TIME      =   139.145876000( 96.00%)
|             TOTAL 1e TIME      =     0.299016000(  0.21%)
|             TOTAL 2e TIME      =   131.461822000( 90.70%)
|             TOTAL EXC TIME     =     7.029255000(  4.85%)
|       TOTAL DII TIME      =     0.396966000(  0.27%)
|             TOTAL DIAG TIME    =     0.131197000(  0.09%)
| TOTAL TIME          =   144.945135000
------------------------------------
| Job cpu time:  0 days  0 hours  2 minutes 24.9 seconds.

The initial electron density and energy is much closer to the converged result. The SCF converges in 11 vs 17 iterations and takes 145 instead of 256 seconds.