PC GAMESS/Firefly' FAST TWO-ELECTRON INTEGRALS CODE FOR DIRECT HF/DFT/CIS/TDHF/TDDFT/MCSCF
The newly developed 2-electron integrals/fock matrix build/integral transformation modules (fastints) are intended to speed up direct HF/DFT/CIS/ TDHF/TDDFT/MCSCF runs. They are presently implemented for direct RHF/UHF/ROHF/ CIS/TDHF/TDDFT/MCSCF-type calculations only. The performance gain as compared with standard GAMESS (US)-based direct SCF implementation depends on the particular basis set type and processor architecture used and usually varies from 50% to 200-400%. The only situation when old integral code can be faster than fastints is the case of pure L-shell basis set using Pople integral package. Even for 6-31* basis set, which contains relatively large number of L shells per atom, new code is considerably faster (mainly due to d functions) than old code, especially on Pentium 4-type processors. Note that in many situation, new direct SCF modules are faster than the corresponding conventional SCF. The precision of the two-electron integrals calculated by the new code is comparable with that of GAMESS (US) old INTTYP=HONDO 2-e integral code package. By the code design, the time required for Fock matrix formation using new routines depends strictly quadratically on the number of atoms in molecule for sufficiently large molecular systems.
New code can be run in parallel using both static and dynamic load balancing modes, the latter is preferred. For very large molecular systems and HF/DFT, the new code can be used in conjuction with the linear scaling QFMM code, see this link for additional information on QFMM implementation in the PC GAMESS/Firefly.
Options specific to MCSCF calculations are documented elsewhere. Generic input is described below.
There are three options related to the new code in the $CONTRL group:
FSTINT=.TRUE./.FALSE. Enables (default)/disables the use of the new direct SCF code.
REORDR=.TRUE./.FALSE. Enables (default)/disables shells reordering for even better direct SCF performance.
GENCON=.TRUE./.FALSE. Enables (default)/disables the use of the special version of the fastints code designed for general contraction (GC) type basis sets. It is mainly intended to dramatically speedup calculations involving large GC-type basis sets like ANO basis sets by Roos et al (the example of pure GC basis sets), and to some degree cc-pVXZ basis sets (which are only partially of GC type), and many others. The code is very efficient, but requires some additional amount of memory, as well as has minor addition computational overhead for setup. It can result in slightly different energies than the standard fastints code using the same value of ICUT and ITOL parameters, and does not improve performance for pure segmented contraction basis sets at all. This is why the gencon code automatically disables itself if the besis set is not of GC type. It has no effect at present on QFMM calculations.
Below is the sample input file demonstrating the use of gencon. If you have lots of time try to run it with gencon disabled.
$contrl d5=.t. gencon=.t. dfttyp=b3lyp $end $system timlim=10000 mwords=20 $end $scf dirscf=.t. $end $data FeO/Roos augmented triple zeta ANO basis Cnv 2 Fe 26 0 0 0 S 21 1 4316265.000 0.8700000000E-05 2 646342.4000 0.6760000000E-04 3 147089.7000 0.3551000000E-03 4 41661.52000 0.1497600000E-02 5 13590.77000 0.5423700000E-02 6 4905.750000 0.1739500000E-01 7 1912.746000 0.4966290000E-01 8 792.6043000 0.1233557000 9 344.8065000 0.2500229000 10 155.8999000 0.3599037000 11 72.23091000 0.2789928000 12 32.72506000 0.6684860000E-01 13 15.66762000 -0.5304500000E-02 14 7.503483000 -0.2194200000E-02 15 3.312223000 -0.1567200000E-02 16 1.558471000 0.7006000000E-03 17 0.6839140000 -0.1330000000E-04 18 0.1467570000 0.7580000000E-04 19 0.7058300000E-01 -0.6820000000E-04 20 0.3144900000E-01 0.3290000000E-04 21 0.1258000000E-01 -0.8400000000E-05 S 21 1 4316265.000 -0.2600000000E-05 2 646342.4000 -0.2020000000E-04 3 147089.7000 -0.1065000000E-03 4 41661.52000 -0.4495000000E-03 5 13590.77000 -0.1634700000E-02 6 4905.750000 -0.5293400000E-02 7 1912.746000 -0.1548620000E-01 8 792.6043000 -0.4059850000E-01 9 344.8065000 -0.9250400000E-01 10 155.8999000 -0.1690500000 11 72.23091000 -0.1922840000 12 32.72506000 0.4532080000E-01 13 15.66762000 0.5291912000 14 7.503483000 0.5261370000 15 3.312223000 0.8634040000E-01 16 1.558471000 -0.3666660000E-01 17 0.6839140000 -0.1644200000E-01 18 0.1467570000 -0.1380200000E-02 19 0.7058300000E-01 0.9867000000E-03 20 0.3144900000E-01 -0.4385000000E-03 21 0.1258000000E-01 0.1090000000E-03 S 21 1 4316265.000 0.9000000000E-06 2 646342.4000 0.6600000000E-05 3 147089.7000 0.3470000000E-04 4 41661.52000 0.1467000000E-03 5 13590.77000 0.5329000000E-03 6 4905.750000 0.1730400000E-02 7 1912.746000 0.5064800000E-02 8 792.6043000 0.1338920000E-01 9 344.8065000 0.3080250000E-01 10 155.8999000 0.5821830000E-01 11 72.23091000 0.6938660000E-01 12 32.72506000 -0.1668270000E-01 13 15.66762000 -0.2807190000 14 7.503483000 -0.4350295000 15 3.312223000 0.1310265000 16 1.558471000 0.7287152000 17 0.6839140000 0.3985276000 18 0.1467570000 0.1733970000E-01 19 0.7058300000E-01 -0.9661600000E-02 20 0.3144900000E-01 0.3852000000E-02 21 0.1258000000E-01 -0.9097000000E-03 S 21 1 4316265.000 -0.2000000000E-06 2 646342.4000 -0.1800000000E-05 3 147089.7000 -0.9400000000E-05 4 41661.52000 -0.3970000000E-04 5 13590.77000 -0.1438000000E-03 6 4905.750000 -0.4680000000E-03 7 1912.746000 -0.1365800000E-02 8 792.6043000 -0.3622600000E-02 9 344.8065000 -0.8296400000E-02 10 155.8999000 -0.1577060000E-01 11 72.23091000 -0.1858720000E-01 12 32.72506000 0.4103600000E-02 13 15.66762000 0.7759400000E-01 14 7.503483000 0.1205449000 15 3.312223000 -0.4091310000E-01 16 1.558471000 -0.2624671000 17 0.6839140000 -0.2576817000 18 0.1467570000 0.4333976000 19 0.7058300000E-01 0.5466256000 20 0.3144900000E-01 0.1874711000 21 0.1258000000E-01 0.2704800000E-02 S 21 1 4316265.000 0.4000000000E-06 2 646342.4000 0.2700000000E-05 3 147089.7000 0.1400000000E-04 4 41661.52000 0.6110000000E-04 5 13590.77000 0.2133000000E-03 6 4905.750000 0.7277000000E-03 7 1912.746000 0.2004700000E-02 8 792.6043000 0.5706100000E-02 9 344.8065000 0.1195170000E-01 10 155.8999000 0.2569760000E-01 11 72.23091000 0.2403850000E-01 12 32.72506000 0.4610200000E-02 13 15.66762000 -0.1450720000 14 7.503483000 -0.1470185000 15 3.312223000 -0.2284040000E-01 16 1.558471000 0.7495812000 17 0.6839140000 -0.7729630000E-01 18 0.1467570000 -1.928009000 19 0.7058300000E-01 1.065694500 20 0.3144900000E-01 0.6085632000 21 0.1258000000E-01 0.9196060000E-01 S 21 1 4316265.000 -0.7000000000E-06 2 646342.4000 -0.5700000000E-05 3 147089.7000 -0.2870000000E-04 4 41661.52000 -0.1281000000E-03 5 13590.77000 -0.4333000000E-03 6 4905.750000 -0.1535200000E-02 7 1912.746000 -0.4039600000E-02 8 792.6043000 -0.1216330000E-01 9 344.8065000 -0.2374360000E-01 10 155.8999000 -0.5631410000E-01 11 72.23091000 -0.4348580000E-01 12 32.72506000 -0.2746690000E-01 13 15.66762000 0.3585423000 14 7.503483000 0.2972373000 15 3.312223000 -0.5560670000E-01 16 1.558471000 -2.357863000 17 0.6839140000 2.622197100 18 0.1467570000 -0.9696180000E-01 19 0.7058300000E-01 -1.991049000 20 0.3144900000E-01 1.720905000 21 0.1258000000E-01 -0.1005195000 S 21 1 4316265.000 0.8000000000E-06 2 646342.4000 0.5900000000E-05 3 147089.7000 0.3390000000E-04 4 41661.52000 0.1263000000E-03 5 13590.77000 0.5368000000E-03 6 4905.750000 0.1432000000E-02 7 1912.746000 0.5305200000E-02 8 792.6043000 0.1046250000E-01 9 344.8065000 0.3466550000E-01 10 155.8999000 0.3881310000E-01 11 72.23091000 0.1064066000 12 32.72506000 -0.1142585000 13 15.66762000 -0.8055550000E-01 14 7.503483000 -1.221339000 15 3.312223000 2.625405000 16 1.558471000 -0.9638793000 17 0.6839140000 -1.398192000 18 0.1467570000 4.149472700 19 0.7058300000E-01 -5.409749000 20 0.3144900000E-01 2.356449500 21 0.1258000000E-01 0.1273023000 S 21 1 4316265.000 -0.1000000000E-05 2 646342.4000 -0.7000000000E-05 3 147089.7000 -0.4070000000E-04 4 41661.52000 -0.1507000000E-03 5 13590.77000 -0.6437000000E-03 6 4905.750000 -0.1711700000E-02 7 1912.746000 -0.6366700000E-02 8 792.6043000 -0.1252690000E-01 9 344.8065000 -0.4179840000E-01 10 155.8999000 -0.4704460000E-01 11 72.23091000 -0.1300846000 12 32.72506000 0.1353657000 13 15.66762000 0.1662885000 14 7.503483000 1.705717000 15 3.312223000 -5.397689000 16 1.558471000 6.181582000 17 0.6839140000 -3.261505000 18 0.1467570000 0.9003280000 19 0.7058300000E-01 0.9972315000 20 0.3144900000E-01 -2.752248000 21 0.1258000000E-01 1.862091000 P 15 1 7721.489000 0.1794000000E-03 2 1829.126000 0.1576500000E-02 3 593.6280000 0.8782100000E-02 4 226.2054000 0.3607770000E-01 5 95.26145000 0.1127293000 6 42.85920000 0.2560928000 7 20.04971000 0.3890943000 8 9.620885000 0.3151303000 9 4.541371000 0.7892750000E-01 10 2.113500000 -0.1959520000E-01 11 0.9472010000 -0.1837930000E-01 12 0.3912430000 -0.5053700000E-02 13 0.1564970000 0.2794000000E-03 14 0.6259900000E-01 -0.2231000000E-03 15 0.2504000000E-01 0.6380000000E-04 P 15 1 7721.489000 -0.5530000000E-04 2 1829.126000 -0.4858000000E-03 3 593.6280000 -0.2732200000E-02 4 226.2054000 -0.1136920000E-01 5 95.26145000 -0.3684800000E-01 6 42.85920000 -0.8750780000E-01 7 20.04971000 -0.1433072000 8 9.620885000 -0.9976090000E-01 9 4.541371000 0.1857857000 10 2.113500000 0.4790901000 11 0.9472010000 0.4081510000 12 0.3912430000 0.9750330000E-01 13 0.1564970000 -0.1551800000E-02 14 0.6259900000E-01 0.2631400000E-02 15 0.2504000000E-01 -0.7026000000E-03 P 15 1 7721.489000 0.1830000000E-04 2 1829.126000 0.1614000000E-03 3 593.6280000 0.9023000000E-03 4 226.2054000 0.3772700000E-02 5 95.26145000 0.1213510000E-01 6 42.85920000 0.2898860000E-01 7 20.04971000 0.4708140000E-01 8 9.620885000 0.3395630000E-01 9 4.541371000 -0.6721070000E-01 10 2.113500000 -0.1728765000 11 0.9472010000 -0.1662075000 12 0.3912430000 0.1458974000 13 0.1564970000 0.6117855000 14 0.6259900000E-01 0.3592589000 15 0.2504000000E-01 0.4073560000E-01 P 15 1 7721.489000 -0.3460000000E-04 2 1829.126000 -0.3021000000E-03 3 593.6280000 -0.1707100000E-02 4 226.2054000 -0.7063900000E-02 5 95.26145000 -0.2300820000E-01 6 42.85920000 -0.5424340000E-01 7 20.04971000 -0.9111680000E-01 8 9.620885000 -0.6773050000E-01 9 4.541371000 0.1481274000 10 2.113500000 0.4603701000 11 0.9472010000 0.3915710000E-01 12 0.3912430000 -0.9133288000 13 0.1564970000 -0.1569658000 14 0.6259900000E-01 0.6400545000 15 0.2504000000E-01 0.2835988000 P 15 1 7721.489000 0.3990000000E-04 2 1829.126000 0.3485000000E-03 3 593.6280000 0.1971600000E-02 4 226.2054000 0.8154100000E-02 5 95.26145000 0.2661730000E-01 6 42.85920000 0.6262640000E-01 7 20.04971000 0.1066534000 8 9.620885000 0.9339330000E-01 9 4.541371000 -0.2355891000 10 2.113500000 -0.6834363000 11 0.9472010000 0.6311456000 12 0.3912430000 0.8969611000 13 0.1564970000 -1.382060000 14 0.6259900000E-01 0.1694495000 15 0.2504000000E-01 0.7656206000 P 15 1 7721.489000 -0.5450000000E-04 2 1829.126000 -0.5660000000E-03 3 593.6280000 -0.2697900000E-02 4 226.2054000 -0.1330770000E-01 5 95.26145000 -0.3603850000E-01 6 42.85920000 -0.1060966000 7 20.04971000 -0.1308655000 8 9.620885000 -0.2728610000 9 4.541371000 0.8747656000 10 2.113500000 0.5876422000 11 0.9472010000 -2.294240000 12 0.3912430000 1.928361000 13 0.1564970000 -0.2812893000 14 0.6259900000E-01 -1.038708000 15 0.2504000000E-01 0.9387999000 P 15 1 7721.489000 0.6250000000E-04 2 1829.126000 0.8057000000E-03 3 593.6280000 0.3098600000E-02 4 226.2054000 0.1915800000E-01 5 95.26145000 0.4130870000E-01 6 42.85920000 0.1600455000 7 20.04971000 0.1456994000 8 9.620885000 0.4621261000 9 4.541371000 -2.465280000 10 2.113500000 2.861413100 11 0.9472010000 -1.060446000 12 0.3912430000 -0.9677636000 13 0.1564970000 2.161522900 14 0.6259900000E-01 -2.253774000 15 0.2504000000E-01 1.186300300 D 10 1 217.3688000 0.9086000000E-03 2 64.99976000 0.7757000000E-02 3 24.77314000 0.3509610000E-01 4 10.43614000 0.1069064000 5 4.679653000 0.2235478000 6 2.125622000 0.3148228000 7 0.9452420000 0.3170631000 8 0.4026850000 0.2453397000 9 0.1566510000 0.1198018000 10 0.6266000000E-01 0.4248370000E-01 D 10 1 217.3688000 -0.7237000000E-03 2 64.99976000 -0.6129000000E-02 3 24.77314000 -0.2813160000E-01 4 10.43614000 -0.8623050000E-01 5 4.679653000 -0.1837914000 6 2.125622000 -0.2230041000 7 0.9452420000 -0.9948400000E-01 8 0.4026850000 0.2425046000 9 0.1566510000 0.4217596000 10 0.6266000000E-01 0.4358057000 D 10 1 217.3688000 0.1258900000E-02 2 64.99976000 0.1092110000E-01 3 24.77314000 0.4980140000E-01 4 10.43614000 0.1607749000 5 4.679653000 0.3234614000 6 2.125622000 0.2423199000 7 0.9452420000 -0.3448707000 8 0.4026850000 -0.5496404000 9 0.1566510000 0.3680090000E-01 10 0.6266000000E-01 0.6510953000 D 10 1 217.3688000 -0.1619300000E-02 2 64.99976000 -0.1394030000E-01 3 24.77314000 -0.6542380000E-01 4 10.43614000 -0.2210534000 5 4.679653000 -0.4183677000 6 2.125622000 0.1848733000 7 0.9452420000 0.7868811000 8 0.4026850000 -0.3431158000 9 0.1566510000 -0.8704182000 10 0.6266000000E-01 0.9015476000 D 10 1 217.3688000 0.2096300000E-02 2 64.99976000 0.1981100000E-01 3 24.77314000 0.8767690000E-01 4 10.43614000 0.3534228000 5 4.679653000 0.4656633000 6 2.125622000 -1.184185000 7 0.9452420000 0.2228792000 8 0.4026850000 1.121688600 9 0.1566510000 -1.511151000 10 0.6266000000E-01 0.8488927000 F 6 1 11.27490000 0.3258760000E-01 2 4.469000000 0.1561285000 3 1.771300000 0.4009474000 4 0.7021000000 0.4532107000 5 0.2783000000 0.2389983000 6 0.1103000000 0.5966160000E-01 F 6 1 11.27490000 -0.7378730000E-01 2 4.469000000 -0.3571723000 3 1.771300000 -0.4833309000 4 0.7021000000 0.2397543000 5 0.2783000000 0.5210098000 6 0.1103000000 0.1873248000 F 6 1 11.27490000 0.1504848000 2 4.469000000 0.6175958000 3 1.771300000 -0.1524651000 4 0.7021000000 -0.7440038000 5 0.2783000000 0.5033181000 6 0.1103000000 0.3845365000 G 4 1 6.376800000 -0.7181810000E-01 2 2.506400000 -0.3567204000 3 0.9851000000 -0.5171641000 4 0.3872000000 -0.2939848000 G 4 1 6.376800000 -0.2927576000 2 2.506400000 -0.6034929000 3 0.9851000000 0.1617909000 4 0.3872000000 0.6225390000 O 8 0 0 1.6 S 14 1 105374.9500 0.4590000000E-04 2 15679.24000 0.3607000000E-03 3 3534.544700 0.1919800000E-02 4 987.3651600 0.8206700000E-02 5 315.9787500 0.2972570000E-01 6 111.6542800 0.9045580000E-01 7 42.69945100 0.2174054000 8 17.39559600 0.3687657000 9 7.438309000 0.3372798000 10 3.222862000 0.9675050000E-01 11 1.253877000 0.2567400000E-02 12 0.4951550000 0.1374600000E-02 13 0.1916650000 -0.1410000000E-03 14 0.6708300000E-01 0.6830000000E-04 S 14 1 105374.9500 -0.1050000000E-04 2 15679.24000 -0.8250000000E-04 3 3534.544700 -0.4412000000E-03 4 987.3651600 -0.1886400000E-02 5 315.9787500 -0.6954000000E-02 6 111.6542800 -0.2172080000E-01 7 42.69945100 -0.5685130000E-01 8 17.39559600 -0.1139635000 9 7.438309000 -0.1620201000 10 3.222862000 -0.3338000000E-01 11 1.253877000 0.3655068000 12 0.4951550000 0.5520031000 13 0.1916650000 0.2236393000 14 0.6708300000E-01 0.6574500000E-02 S 14 1 105374.9500 0.9000000000E-05 2 15679.24000 0.7050000000E-04 3 3534.544700 0.3757000000E-03 4 987.3651600 0.1614600000E-02 5 315.9787500 0.5934000000E-02 6 111.6542800 0.1878660000E-01 7 42.69945100 0.4946830000E-01 8 17.39559600 0.1030399000 9 7.438309000 0.1620586000 10 3.222862000 0.9367000000E-03 11 1.253877000 -0.8224251000 12 0.4951550000 -0.1017902000 13 0.1916650000 0.4253939000 14 0.6708300000E-01 0.6877028000 S 14 1 105374.9500 -0.1090000000E-04 2 15679.24000 -0.8220000000E-04 3 3534.544700 -0.4675000000E-03 4 987.3651600 -0.1846500000E-02 5 315.9787500 -0.7558500000E-02 6 111.6542800 -0.2108680000E-01 7 42.69945100 -0.6675110000E-01 8 17.39559600 -0.1093673000 9 7.438309000 -0.2731431000 10 3.222862000 0.2097137000 11 1.253877000 1.203480700 12 0.4951550000 -0.6774694000 13 0.1916650000 -1.429884000 14 0.6708300000E-01 1.489106800 S 14 1 105374.9500 0.1810000000E-04 2 15679.24000 0.1213000000E-03 3 3534.544700 0.8093000000E-03 4 987.3651600 0.2577000000E-02 5 315.9787500 0.1377940000E-01 6 111.6542800 0.2811120000E-01 7 42.69945100 0.1374754000 8 17.39559600 0.1220690000 9 7.438309000 0.7373493000 10 3.222862000 -1.705751000 11 1.253877000 -0.3504060000 12 0.4951550000 3.142994600 13 0.1916650000 -3.347481000 14 0.6708300000E-01 1.401237500 P 9 1 200.0000000 0.8933000000E-03 2 46.53336700 0.7369000000E-02 3 14.62180900 0.3493920000E-01 4 5.313064000 0.1152985000 5 2.102525000 0.2583231000 6 0.8502230000 0.3696231000 7 0.3375970000 0.3238789000 8 0.1288920000 0.1467989000 9 0.4511200000E-01 0.3361270000E-01 P 9 1 200.0000000 -0.8384000000E-03 2 46.53336700 -0.6849100000E-02 3 14.62180900 -0.3285050000E-01 4 5.313064000 -0.1100060000 5 2.102525000 -0.3135263000 6 0.8502230000 -0.3196011000 7 0.3375970000 0.2217243000 8 0.1288920000 0.5622616000 9 0.4511200000E-01 0.3013251000 P 9 1 200.0000000 0.1261800000E-02 2 46.53336700 0.1116280000E-01 3 14.62180900 0.5183160000E-01 4 5.313064000 0.1978845000 5 2.102525000 0.5707652000 6 0.8502230000 -0.1789291000 7 0.3375970000 -0.8982077000 8 0.1288920000 0.2666643000 9 0.4511200000E-01 0.6258994000 P 9 1 200.0000000 -0.1952800000E-02 2 46.53336700 -0.2434040000E-01 3 14.62180900 -0.9447540000E-01 4 5.313064000 -0.5489856000 5 2.102525000 -0.3495476000 6 0.8502230000 1.465908900 7 0.3375970000 -0.7571894000 8 0.1288920000 -0.5905673000 9 0.4511200000E-01 0.7959321000 D 4 1 3.750000000 0.1284934000 2 1.312500000 0.5211884000 3 0.4593750000 0.4345784000 4 0.1607810000 0.1457409000 D 4 1 3.750000000 -0.2182055000 2 1.312500000 -0.4817695000 3 0.4593750000 0.1357595000 4 0.1607810000 0.8297734000 D 4 1 3.750000000 0.6242093000 2 1.312500000 0.2403063000 3 0.4593750000 -1.183642000 4 0.1607810000 0.9208722000 F 3 1 2.350000000 0.3634111000 2 0.9400000000 0.5621555000 3 0.3760000000 0.2635279000 F 3 1 2.350000000 -0.8835406000 2 0.9400000000 0.2262408000 3 0.3760000000 0.6722325000 $end
Last updated: March 18, 2009