rys_lut Module


Used by

  • module~~rys_lut~~UsedByGraph module~rys_lut rys_lut module~rys rys module~rys->module~rys_lut module~mod_1e_primitives mod_1e_primitives module~mod_1e_primitives->module~rys module~grd1 grd1 module~grd1->module~mod_1e_primitives module~int1 int1 module~int1->module~mod_1e_primitives proc~electric_moments electric_moments proc~electric_moments->module~int1 proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->module~int1 proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~int1 proc~get_transition_dipole get_transition_dipole proc~get_transition_dipole->module~int1 proc~hf_gradient hf_gradient proc~hf_gradient->module~grd1 proc~huckel_guess huckel_guess proc~huckel_guess->module~int1 proc~int1e int1e proc~int1e->module~int1 proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~int1 proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~grd1 proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~grd1

Variables

Type Visibility Attributes Name Initial
integer, public, parameter :: mxrys = 13
integer, public, parameter :: maux = 55
integer, public, parameter :: nauxs(mxdim) = [20, 25, 30, 30, 35, 40, 40, 40, 45, 50, 50, 55, 55, 0, 0, 0]
integer, public, parameter :: maprys(mxdim) = [1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 0, 0, 0]
real(kind=8), public, parameter :: xasymp(mxdim) = [0.2900000000000000D+02, 0.3700000000000000D+02, 0.4300000000000000D+02, 0.4900000000000000D+02, 0.5500000000000000D+02, 0.6000000000000000D+02, 0.6500000000000000D+02, 0.7100000000000000D+02, 0.7600000000000000D+02, 0.8100000000000000D+02, 0.8600000000000000D+02, 0.9100000000000000D+02, 0.9600000000000000D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00]
real(kind=8), public, parameter :: rts_hermit(mxdim,mxdim) = reshape([0.4999999999999999D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.2752551286084109D+00, 0.2724744871391588D+01, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.1901635091934877D+00, 0.1784492748543251D+01, 0.5525343742263263D+01, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.1453035215033170D+00, 0.1339097288126361D+01, 0.3926963501358284D+01, 0.8588635689012030D+01, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.1175813202117781D+00, 0.1074562012436902D+01, 0.3085937443717543D+01, 0.6414729733662035D+01, 0.1180718948997174D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.9874701406848084D-01, 0.8983028345696176D+00, 0.2552589802668170D+01, 0.5196152530054469D+01, 0.9124248037531169D+01, 0.1512995978110809D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.8511544299759395D-01, 0.7721379200427770D+00, 0.2180591888450460D+01, 0.4389792886731013D+01, 0.7554091326101775D+01, 0.1198999303982387D+02, 0.1852827749585249D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.7479188259681829D-01, 0.6772490876492894D+00, 0.1905113635031427D+01, 0.3809476361484907D+01, 0.6483145428627172D+01, 0.1009332367522134D+02, 0.1497262708842640D+02, 0.2198427284096265D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.6670223095819450D-01, 0.6032363570817492D+00, 0.1692395079793180D+01, 0.3369176270243266D+01, 0.5694423342957756D+01, 0.8769756730268611D+01, 0.1277182535486919D+02, 0.1804650546772900D+02, 0.2548597916609910D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.6019206314958798D-01, 0.5438675002946464D+00, 0.1522944105404443D+01, 0.3022513376451579D+01, 0.5084907750098519D+01, 0.7777439231525440D+01, 0.1120813020434865D+02, 0.1556116333218934D+02, 0.2119389209630154D+02, 0.2902495034023624D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.5483986957881845D-01, 0.4951741233503562D+00, 0.1384655740084599D+01, 0.2741919940106705D+01, 0.4597737700485715D+01, 0.6999397469528830D+01, 0.1001890827595722D+02, 0.1376930586610169D+02, 0.1844111968097817D+02, 0.2440196124238704D+02, 0.3259498009144090D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.5036188911729382D-01, 0.4545066815637803D+00, 0.1269589940103963D+01, 0.2509848097232129D+01, 0.4198415644878415D+01, 0.6369975388030632D+01, 0.9075434230961196D+01, 0.1239044796380947D+02, 0.1643219508767528D+02, 0.2139675593616610D+02, 0.2766110877984612D+02, 0.3619136036061559D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4656008324502469D-01, 0.4200274064012148D+00, 0.1172310773277779D+01, 0.2314540864349434D+01, 0.3864585038228155D+01, 0.5848734811306353D+01, 0.8304553489985896D+01, 0.1128575099351764D+02, 0.1487096037752540D+02, 0.1918091948561046D+02, 0.2441669233305651D+02, 0.3096393827474677D+02, 0.3981042606874937D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4329203573977355D-01, 0.3904209260420311D+00, 0.1088965867569270D+01, 0.2147799470582231D+01, 0.3581028249991769D+01, 0.5409112330616471D+01, 0.7660691115610091D+01, 0.1037556300977005D+02, 0.1360971142939024D+02, 0.1744429447570417D+02, 0.2200319676691490D+02, 0.2749204150484384D+02, 0.3430462050937314D+02, 0.4344926230785199D+02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4045270430457500D-01, 0.3647206450514074D+00, 0.1016746068857497D+01, 0.2003718953133922D+01, 0.3336983205734512D+01, 0.5032805277625116D+01, 0.7113593769729876D+01, 0.9609817284304439D+01, 0.1256308236994851D+02, 0.1603128410807399D+02, 0.2009778533475589D+02, 0.2488931247515655D+02, 0.3061571740089948D+02, 0.3767847178420531D+02, 0.4710550861821893D+02, 0.0000000000000000D+00, 0.3796291457531353D-01, 0.3422001560109476D+00, 0.9535531553908647D+00, 0.1877931507696076D+01, 0.3124601050702149D+01, 0.4706726707667594D+01, 0.6642215179741446D+01, 0.8955001337723395D+01, 0.1167703367397597D+02, 0.1485143134180126D+02, 0.1853774317860668D+02, 0.2282130069352519D+02, 0.2783143821132870D+02, 0.3378197048822615D+02, 0.4108166652549115D+02, 0.5077722387753715D+02], shape=[mxdim, mxdim])
real(kind=8), public, parameter :: wts_hermit(mxdim,mxdim) = reshape([0.8862269254527578D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.8049140900055122D+00, 0.8131283544724527D-01, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.7246295952243917D+00, 0.1570673203228566D+00, 0.4530009905508823D-02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.6611470125582407D+00, 0.2078023258148924D+00, 0.1707798300741349D-01, 0.1996040722113677D-03, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.6108626337353259D+00, 0.2401386110823149D+00, 0.3387439445548109D-01, 0.1343645746781227D-02, 0.7640432855232614D-05, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.5701352362624800D+00, 0.2604923102641603D+00, 0.5160798561588373D-01, 0.3905390584629056D-02, 0.8573687043587825D-04, 0.2658551684356290D-06, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.5364059097120907D+00, 0.2731056090642466D+00, 0.6850553422346510D-01, 0.7850054726457951D-02, 0.3550926135519222D-03, 0.4716484355018901D-05, 0.8628591168125136D-08, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.5079294790166150D+00, 0.2806474585285342D+00, 0.8381004139898544D-01, 0.1288031153550990D-01, 0.9322840086241784D-03, 0.2711860092537892D-04, 0.2320980844865203D-06, 0.2654807474011178D-09, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4834956947254553D+00, 0.2848072856699815D+00, 0.9730174764131426D-01, 0.1864004238754435D-01, 0.1888522630268412D-02, 0.9181126867929414D-04, 0.1810654481093431D-05, 0.1046720579579207D-07, 0.7828199772115893D-11, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4622436696006099D+00, 0.2866755053628365D+00, 0.1090172060200211D+00, 0.2481052088746278D-01, 0.3243773342237852D-02, 0.2283386360163555D-03, 0.7802556478532065D-05, 0.1086069370769282D-06, 0.4399340992273156D-09, 0.2229393645534101D-12, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4435452264349595D+00, 0.2869714332469076D+00, 0.1191023609587827D+00, 0.3114037088442376D-01, 0.4978399335051637D-02, 0.4648850508842540D-03, 0.2365512855251058D-04, 0.5884287563301031D-06, 0.5966990986059582D-08, 0.1744339007548002D-10, 0.6167183424403973D-14, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4269311638686994D+00, 0.2861795353464496D+00, 0.1277396217845544D+00, 0.3744547050322967D-01, 0.7048355810072597D-02, 0.8236924826884187D-03, 0.5688691636404408D-04, 0.2158245704902338D-05, 0.4018971174941502D-07, 0.3046254269987586D-09, 0.6584620243078033D-12, 0.1664368496489109D-15, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.4120436505903693D+00, 0.2846322411767849D+00, 0.1351133279117871D+00, 0.4359822721725066D-01, 0.9397901291159602D-02, 0.1319064722323852D-02, 0.1162297016031100D-03, 0.6103291717396038D-05, 0.1770106337397365D-06, 0.2524494034490502D-08, 0.1460999933981618D-10, 0.2383148659372185D-13, 0.4396916094753885D-17, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.3986047178264511D+00, 0.2825613912593893D+00, 0.1413946097869542D+00, 0.4951488928989775D-01, 0.1196842321435477D-01, 0.1957331294408983D-02, 0.2106181000240334D-03, 0.1434550422971449D-04, 0.5857719720992975D-06, 0.1325682501541730D-07, 0.1475853168277706D-09, 0.6639436714909664D-12, 0.8315937951206589D-15, 0.1140139347903717D-18, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.3863948895418141D+00, 0.2801309308392122D+00, 0.1467358475408903D+00, 0.5514417687023410D-01, 0.1470382970482666D-01, 0.2737922473067670D-02, 0.3483101243186850D-03, 0.2938725228922972D-04, 0.1579094887324712D-05, 0.5108522450775928D-07, 0.9178580424378772D-09, 0.8106186297462860D-11, 0.2878607080548738D-13, 0.2810333602750910D-16, 0.2908254700131270D-20, 0.0000000000000000D+00, 0.3752383525928027D+00, 0.2774581423025306D+00, 0.1512697340766421D+00, 0.6045813095591175D-01, 0.1755342883157332D-01, 0.3654890326654427D-02, 0.5362683655279709D-03, 0.5416584061819988D-04, 0.3650585129562379D-05, 0.1574167792545589D-06, 0.4098832164770857D-08, 0.5933291463396614D-10, 0.4215010211326414D-12, 0.1197344017092862D-14, 0.9231736536518531D-18, 0.7310676427383964D-22], shape=[mxdim, mxdim])
real(kind=8), public, parameter :: rtsaux(maux,8) = reshape([0.3311423082817931D-01, 0.5981277244514300D-01, 0.1608687542003543D-01, 0.6470837188913184D-02, 0.1925698896092918D-02, 0.3245055060169843D-03, 0.1180403728976994D-04, 0.9806101582803445D-01, 0.1490786729242584D+00, 0.2132008165424501D+00, 0.2897273376759475D+00, 0.3768645240659037D+00, 0.4717671045434542D+00, 0.5706797743959704D+00, 0.6691679115546944D+00, 0.7624187818801862D+00, 0.8455878090111316D+00, 0.9141601271474185D+00, 0.9642964327839307D+00, 0.9931404032223842D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 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real(kind=8), public, parameter :: wtsaux(maux,8) = reshape([0.5909726598075888D-01, 0.6584431922458862D-01, 0.5096505990862041D-01, 0.4163837078835225D-01, 0.3133602416705433D-01, 0.2030071490019332D-01, 0.8807003569576349D-02, 0.7104805465919128D-01, 0.7458649323630183D-01, 0.7637669356536272D-01, 0.7637669356536346D-01, 0.7458649323630144D-01, 0.7104805465919112D-01, 0.6584431922458830D-01, 0.5909726598076000D-01, 0.5096505990862025D-01, 0.4163837078835227D-01, 0.3133602416705442D-01, 0.2030071490019355D-01, 0.8807003569576227D-02, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 0.0000000000000000D+00, 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