mirror of https://gitlab.com/QEF/q-e.git
605 lines
30 KiB
C
Executable File
605 lines
30 KiB
C
Executable File
#ifndef beefleg_h
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#define beefleg_h 1
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#define PACKAGE "libbeef"
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#define VERSION "0.1.2"
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#define nsamples 2000
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#define nmax 30
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extern void dgemv_(const char *, const int *, const int *, const double *,
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double *, const int *, double *, const int *, const double *, double *,
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const int *);
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extern double ddot_(const int *, double *, const int *, double *, const int *);
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//beef exchange enhancement factor legendre polynomial coefficients
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static double mi[] = {
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1.516501714304992365356,
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0.441353209874497942611,
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-0.091821352411060291887,
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-0.023527543314744041314,
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0.034188284548603550816,
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0.002411870075717384172,
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-0.014163813515916020766,
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0.000697589558149178113,
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0.009859205136982565273,
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-0.006737855050935187551,
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-0.001573330824338589097,
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0.005036146253345903309,
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-0.002569472452841069059,
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-0.000987495397608761146,
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0.002033722894696920677,
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-0.000801871884834044583,
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-0.000668807872347525591,
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0.001030936331268264214,
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-0.000367383865990214423,
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-0.000421363539352619543,
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0.000576160799160517858,
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-0.000083465037349510408,
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-0.000445844758523195788,
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0.000460129009232047457,
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-0.000005231775398304339,
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-0.000423957047149510404,
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0.000375019067938866537,
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0.000021149381251344578,
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-0.000190491156503997170,
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0.000073843624209823442
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};
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//LDA & PBE correlation fractions used in beef-vdw xc
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#define beefldacfrac 0.600166476948828631066
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#define beefpbecfrac (1.-beefldacfrac)
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// beefmat * v = beefcoeff
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// v: random (normal distr.) vector of length nmax+1
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static double beefmat[] = {
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-2.7893711480032735e-01, -8.6580724524194852e-02, -5.5855907920886121e-02,
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-3.3705005058645578e-02, -4.3991742039673903e-02, -2.4503491855613693e-02,
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-1.3276193914397489e-02, -1.0509981726996720e-02, 4.2736634878270653e-04,
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-4.9364956797540301e-04, -1.6134327119866773e-05, 3.4041925565998549e-04,
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4.2194739762228741e-04, 3.9977584934996758e-04, 1.1522770556196138e-04,
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-5.2518450332638647e-04, -6.8117173319719984e-04, 2.0498699215888136e-04,
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4.0709718001654695e-04, -3.1397756373086392e-04, -6.0280544285656027e-05,
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3.3690663944239876e-05, -8.7385100446171526e-05, 1.5545027014986438e-04,
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2.7350091678557105e-04, -2.9477110266707567e-04, -5.5111864348780239e-04,
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-1.9845827344304281e-06, -5.5546346992523670e-07, 1.5757159312984489e-09,
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-9.8638360313498823e-10, -5.6208383185068933e-01, 2.2379503986741371e-02,
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-5.0188674858065566e-02, -1.0302738542444243e-02, 3.0842482402716567e-03,
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7.9398824949748013e-03, 1.0555998187519086e-02, 1.3916427746131796e-02,
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1.7298034502763783e-03, -5.8169770527605202e-04, 4.9364929282124325e-04,
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-4.4290949121031880e-04, -3.9198121318981879e-04, -3.6534622625584713e-04,
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-4.7114114975009910e-04, -2.4624251970801044e-04, 1.7073071859719576e-04,
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2.0139877514473921e-04, -1.3423791911459609e-03, 9.9452128430699261e-04,
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2.8066850900814681e-04, -2.5321027319004011e-04, 1.4191449559300789e-04,
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-2.5212971013654833e-04, -4.3474684754492607e-04, 4.6639558737092136e-04,
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8.6407197243737791e-04, 2.6613581886016500e-06, 5.9459265456201591e-07,
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-2.1667614837265335e-09, 1.8987772398720476e-09, -4.1889825595060054e-01,
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8.5309440012684659e-02, 8.2089214257576273e-02, 2.1077454514367565e-02,
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2.4532065239845659e-02, 7.4593299022751702e-03, -8.7517164279600317e-04,
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-7.5265340074405305e-03, -2.5422677040271217e-03, 1.9258113062046427e-03,
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-1.4277299038031868e-03, 1.1632400701295784e-03, 7.7905784582151959e-04,
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7.1923875622523117e-04, 1.1434833169743359e-03, 1.2109589432120641e-03,
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3.7371827694673783e-04, -6.7100742746982825e-04, 2.0114487626275396e-03,
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-1.3549460104091665e-03, -3.9362157100724109e-04, 3.7367806138690598e-04,
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-1.8998730194510536e-04, 3.1812219820918941e-04, 5.1233069841357781e-04,
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-5.4519175224189951e-04, -1.0076338494328359e-03, -2.6644162301442129e-06,
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-5.5425012262767719e-07, 2.0811491412188100e-09, -1.0854717505095305e-08,
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-7.8070096027212280e-02, 1.5779809309447619e-03, 1.6547556985414585e-01,
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-1.3284202027172546e-02, -4.8425651568221604e-03, -1.5820217046914831e-02,
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-8.3911788548852520e-03, -9.8708341526036868e-03, 1.9755560754605148e-03,
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-1.4412634043633693e-03, 2.5726826620675299e-03, -1.5774278285877145e-03,
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-1.6040605215626427e-03, -9.9797875806281093e-04, -1.6266596812565389e-03,
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-1.3222744001110936e-03, -5.5977328518908812e-04, 6.7762959885338150e-04,
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-1.6052185640557444e-03, 7.9066006345622562e-04, 2.7398130030301674e-04,
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-1.4701727220069440e-04, 1.8423874587621713e-04, -3.2444289888527587e-04,
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-4.2892623856473176e-04, 4.6193135460255924e-04, 8.4044927357011508e-04,
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2.5615438451876899e-06, -5.1314624282347763e-07, 2.8785391639650792e-08,
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3.4633391551776865e-09, 7.4241087552789436e-02, -5.4280040120440022e-03,
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6.5534412833281500e-02, -7.3676789884596569e-02, 4.9126066596337937e-04,
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-6.3741847170612764e-03, 1.8022920362862328e-02, 1.8147438420912709e-02,
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5.1281518861036367e-03, 1.5643329785525021e-03, -3.7674334940365298e-05,
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1.9161460751596674e-03, 5.1303002399607958e-04, 1.1737495095273077e-03,
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2.7424831860945863e-04, 2.8929440491493800e-04, -1.3643930832243434e-04,
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-3.8451058499636436e-04, -1.6446493569519672e-04, 2.8198101717418872e-04,
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2.6836258430682717e-04, -3.6245004889293744e-04, -2.7038853806751870e-04,
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2.6824785565116667e-04, 3.4596717548757025e-04, -3.3476584292450472e-04,
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-6.2707939650082545e-04, 1.6303349067490777e-06, -5.3243973391468833e-07,
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9.8897384913597132e-10, -1.1961348316752441e-07, 1.9219539790640294e-02,
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-2.0206764138287829e-04, -5.1969726886217447e-02, -5.1327669591491869e-02,
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3.7207131447838271e-02, -9.1864376240948491e-03, 4.0521588009745941e-03,
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-1.9708740524219115e-02, -1.5528257052606061e-04, 5.5272314173948405e-03,
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3.6065107786608893e-04, 2.2921209578475239e-03, -6.0493119937173306e-04,
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1.3264010830068790e-03, 1.1925154671001486e-03, 2.5367108496124960e-03,
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2.0471466747371895e-04, -1.0084615091179223e-03, 2.0269870158526730e-03,
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-1.8142343224067773e-03, -3.1916624486206900e-04, 1.0899323113728922e-03,
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1.5977194189760289e-04, -3.6993982697979287e-04, -2.8095429889228639e-04,
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3.3673412008212799e-04, 5.3016256566782382e-04, 2.2603641905826421e-06,
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-6.0162376060668507e-06, 2.0626271307694735e-07, 2.7080875890664975e-10,
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-1.9932513600214176e-02, -3.1590139025144408e-03, -4.1290926781928680e-02,
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2.2930887771390233e-02, 2.8588480718176067e-02, -2.5422538807935227e-02,
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7.4291651267536559e-03, -5.6441743796061304e-03, 9.6583047441454531e-03,
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2.4324308684833340e-03, 5.3063140357734774e-03, 6.1327502623585652e-04,
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-3.3301168451738139e-03, -1.8166489805542909e-04, -4.2805082728751571e-03,
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-2.7235276457503932e-03, -1.2671126744029327e-03, 3.3085897019266428e-04,
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-3.7988540725469797e-03, 1.9997662400812392e-03, 1.2349981809226202e-03,
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-1.3462418114106411e-03, -5.3437809436454619e-04, 2.4103065487655935e-04,
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3.4813005143659336e-04, -2.3243343778689025e-04, -4.5159874040786652e-04,
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1.5119074547806086e-05, -6.9011025175958165e-07, 2.3330273843525182e-09,
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-5.3842762631498313e-07, 4.3011798669764258e-04, 9.9552785066539138e-04,
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1.6367943477601170e-02, 4.2785050543760354e-02, -2.0452568930084115e-02,
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-1.9227084404651550e-02, 1.4373130724756761e-02, 5.7276357414483758e-03,
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1.2758307452167408e-02, 3.2112729756378741e-03, 5.4991197676025035e-03,
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3.2296047342698880e-03, -2.1286546465503209e-03, 2.9476536066769593e-03,
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1.0201559844743992e-03, 3.2954854849929749e-03, -1.1813139734199577e-03,
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-1.4174365268660759e-03, 2.5658999230135306e-03, -2.9526732455200390e-03,
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-9.7004938493557751e-05, 1.7437271881877081e-03, 5.9754565134489387e-05,
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-6.0036116600961198e-04, -1.3230631539389915e-04, 2.6028153195231722e-04,
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1.6677911152304927e-04, 1.3884201313790570e-06, -2.2530742330382744e-05,
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7.3805127855484125e-07, -5.8273323257104446e-10, 4.9290906772224263e-03,
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3.0610869932292733e-03, 1.4313796146577058e-02, 4.8181769157442842e-04,
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-2.5982977487858137e-02, 2.4348378769669884e-02, 9.0510010545148799e-03,
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-1.3516528967376500e-02, -1.8726098827207454e-03, 1.2390557446126603e-02,
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-9.1227025683008613e-04, 7.0364465776508378e-03, -1.4088125053006069e-03,
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3.4067454992656385e-03, -1.2603784560760989e-03, 2.1812385869284081e-03,
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2.1084324466647831e-05, -2.2698924902178428e-03, -2.2226191104179477e-03,
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1.3339278571527775e-03, 1.8204956012944679e-03, -1.3446791863853983e-03,
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-9.9909759668189119e-04, 2.3435102450791270e-04, 2.5254141307444526e-04,
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1.1134484630654041e-04, 1.5286842865445637e-04, 4.7770176810314048e-05,
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-3.0570574206400900e-09, -1.8280421027556346e-09, -1.5932607092782039e-06,
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-2.8110227717260271e-03, -3.1231467242703289e-03, -7.5951163296362686e-03,
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-2.1260181962774405e-02, 1.4990600431812426e-03, 2.6948085160114123e-02,
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-1.3125993744515290e-02, 2.5328095875940654e-03, 5.1350312584983243e-03,
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-1.6143115098225704e-03, 8.1287346936694729e-03, -3.6059174026760633e-04,
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-5.6502508444833946e-03, 6.6779252331724626e-04, -5.0326662554609552e-03,
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-1.8088213195257283e-03, -3.7431045571209194e-03, 8.3448014976049661e-05,
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-9.8614380505414540e-04, -2.6401009553883316e-03, 5.9341419291161312e-04,
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2.0739686828981424e-03, -5.9797634333075985e-05, -1.0872087775937360e-03,
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8.0967213780402546e-05, 1.7373279075753355e-04, -3.9850700378931683e-04,
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4.7334970806959295e-07, -5.5985173946584438e-05, 1.9031863901026922e-06,
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3.4027792381324185e-09, -3.1280359588473967e-04, 5.0300486943160054e-04,
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-2.8683399135020489e-03, -1.2008277866989911e-03, 1.4099834934249001e-02,
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-9.5346660390286091e-03, -2.3740581166392327e-02, 1.3188455344687964e-02,
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-1.4460548177748710e-03, -4.2037545782719751e-03, 1.4670013169385359e-03,
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1.9671337767890882e-03, -1.3025084329530438e-03, 3.1550217754350482e-03,
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8.6233628968752322e-04, 5.0634050666416948e-03, 6.8840641553373526e-04,
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-3.8643121063023107e-03, 2.7532585912541218e-04, -2.1002860074291254e-04,
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2.2359939934659696e-03, -1.3840652254543024e-03, -1.6763605667005842e-03,
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3.7098662305387614e-04, 5.0284264148414009e-04, 2.1342825683299952e-04,
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2.9361015559854043e-04, 1.0312347464059402e-04, 2.3987071391277137e-07,
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-2.9324654172546502e-09, -3.6710510430712760e-06, 1.3368121380154261e-03,
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1.4877365013506760e-03, 4.2337278687268184e-03, 8.9532297499984297e-03,
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3.2367419938850294e-03, -1.6509842616506145e-02, 4.2662388175525008e-03,
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5.1287520687677045e-03, -1.9318765281838401e-02, 1.2840401098951606e-03,
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-8.9041973081194960e-03, 2.5805526816426402e-03, 1.9426554396526879e-03,
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2.1383002718137539e-03, -1.1198522043181984e-03, -4.5860467230069113e-04,
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-3.0213216077694940e-03, 4.3803366522670416e-05, -2.8955020910217968e-03,
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-7.6188510148852908e-04, 1.4406655488350538e-03, 1.9913160267415798e-03,
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-1.9574454921368270e-04, -1.6206278579913766e-03, -4.2397416300276465e-05,
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5.2668955401950952e-04, -3.1473706074703137e-04, 1.1305854764916919e-06,
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-1.1025780419487959e-04, 4.0231475478550114e-06, 7.4448742155610599e-10,
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-5.7542806536456988e-04, -1.3962047676911223e-03, -7.7910733149695881e-04,
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-2.0293445396823073e-03, -8.0584277113443983e-03, 9.2561802708384982e-04,
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1.8365141864082186e-02, -8.0855208176669503e-03, -5.9567473717600629e-03,
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-1.0813373009694597e-02, -5.3648971000046697e-04, -8.0483569657769771e-03,
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-1.1786907195179093e-03, -3.4585921438278584e-03, -2.8048252033714858e-03,
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|
-1.3298062340290390e-03, 1.2174093629560551e-04, -1.8509549096989374e-03,
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1.7726580693748909e-03, -2.4617807425807501e-03, 1.3327542858251992e-03,
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-4.2946375589953463e-04, -1.9574487953845573e-03, 3.0631609184529331e-04,
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8.7082976920211514e-04, 2.2107939301901358e-04, 2.5002382690157145e-04,
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1.8567319491871292e-04, 1.0950042045068506e-06, -1.4260985857055198e-09,
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-7.2146860148408335e-06, -2.6604588926341721e-04, 1.1930752380141212e-04,
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-1.5904049684056826e-03, -2.5464828659123254e-03, 2.4562492448205900e-04,
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8.2137273331999595e-03, 7.2372122281901669e-04, -8.0305782586859338e-03,
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1.6461891735701385e-02, -7.4726404087930879e-03, -3.3308999994364785e-03,
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-3.8605578571737301e-03, 5.1939018263187650e-03, -7.4783594984583011e-04,
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4.7329846259356904e-03, 2.5576434013004864e-03, 1.3184094162786905e-03,
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-2.2296241792944498e-04, -2.1461375216242336e-03, 1.7064815869658875e-03,
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1.6793057923813973e-03, 5.9966950380175297e-04, -4.2596934644769784e-04,
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-1.6262797376181580e-03, 5.5748735064045878e-06, 7.1301762682680220e-04,
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-5.4170894930021419e-04, 4.0926971253201973e-07, -1.8615721232857828e-04,
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7.4644639020998914e-06, -8.8402142176878236e-10, 3.1357190287392180e-04,
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7.9597866907847245e-04, 1.2242374484315670e-03, 2.2432983924643968e-03,
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3.7360392631435374e-03, -1.8346315422847415e-04, -8.9447986235832600e-03,
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5.1170003773556103e-03, 9.8612943651755561e-03, 1.2982450375216243e-02,
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|
|
-1.3596189144146172e-05, 1.3812870532393629e-05, 2.4491439899588591e-05,
|
|
2.8004467174549986e-08, -1.8015504836958041e-08, 1.1727867063472466e-10,
|
|
3.1916369403073135e-10
|
|
};
|
|
|
|
|
|
//Legendre polynomial calculation macros and functions
|
|
|
|
#define calcleg(x) { \
|
|
L[1] = x; int i=0; \
|
|
for(i=2;i<nmax;i++) \
|
|
L[i] = 2.*(x)*L[i-1] - L[i-2] - ((x)*L[i-1] - L[i-2])/((double) i); \
|
|
}
|
|
|
|
#define calclegdleg(x) { \
|
|
L[1] = x; int i=0;\
|
|
for(i=2;i<nmax;i++) { \
|
|
L[i] = 2.*(x)*L[i-1] - L[i-2] - ((x)*L[i-1] - L[i-2])/((double) i); \
|
|
dL[i] = L[i-1]*i + dL[i-1]*(x); \
|
|
} \
|
|
}
|
|
|
|
#define calcNleg(n,x) { \
|
|
int i=0; \
|
|
for(i=2;i<n+1;i++) \
|
|
L[i] = 2.*(x)*L[i-1] - L[i-2] - ((x)*L[i-1] - L[i-2])/((double) i); \
|
|
}
|
|
|
|
#define calcNlegdleg(n,x) { \
|
|
int i=0; \
|
|
for(i=2;i<n+1;i++) { \
|
|
L[i] = 2.*(x)*L[i-1] - L[i-2] - ((x)*L[i-1] - L[i-2])/((double) i); \
|
|
dL[i] = L[i-1]*i + dL[i-1]*(x); \
|
|
} \
|
|
}
|
|
|
|
#define defL(n) \
|
|
static double L ## n (double x) { \
|
|
double L[n+1]; \
|
|
L[0] = 1.; \
|
|
L[1] = x; \
|
|
calcNleg(n,x); \
|
|
return L[n]; \
|
|
}
|
|
|
|
#define defLdL(n) \
|
|
static void LdL ## n (double x, double *y, double *z) { \
|
|
double L[n+1]; \
|
|
double dL[n+1]; \
|
|
L[0] = 1.; \
|
|
L[1] = x; \
|
|
dL[0] = 0.; \
|
|
dL[1] = 1.; \
|
|
calcNlegdleg(n,x); \
|
|
*y = L[n]; \
|
|
*z = dL[n]; \
|
|
}
|
|
|
|
|
|
double L0(double x) {return 1.;}
|
|
double L1(double x) {return x;}
|
|
defL(2)
|
|
defL(3)
|
|
defL(4)
|
|
defL(5)
|
|
defL(6)
|
|
defL(7)
|
|
defL(8)
|
|
defL(9)
|
|
defL(10)
|
|
defL(11)
|
|
defL(12)
|
|
defL(13)
|
|
defL(14)
|
|
defL(15)
|
|
defL(16)
|
|
defL(17)
|
|
defL(18)
|
|
defL(19)
|
|
defL(20)
|
|
defL(21)
|
|
defL(22)
|
|
defL(23)
|
|
defL(24)
|
|
defL(25)
|
|
defL(26)
|
|
defL(27)
|
|
defL(28)
|
|
defL(29)
|
|
|
|
static double(*Ln[])(double) = {
|
|
L0,
|
|
L1,
|
|
L2,
|
|
L3,
|
|
L4,
|
|
L5,
|
|
L6,
|
|
L7,
|
|
L8,
|
|
L9,
|
|
L10,
|
|
L11,
|
|
L12,
|
|
L13,
|
|
L14,
|
|
L15,
|
|
L16,
|
|
L17,
|
|
L18,
|
|
L19,
|
|
L20,
|
|
L21,
|
|
L22,
|
|
L23,
|
|
L24,
|
|
L25,
|
|
L26,
|
|
L27,
|
|
L28,
|
|
L29
|
|
};
|
|
|
|
|
|
static void LdL0(double x, double *y, double *z) {*y=1.; *z=0.;}
|
|
static void LdL1(double x, double *y, double *z) {*y=x; *z=1.;}
|
|
defLdL(2)
|
|
defLdL(3)
|
|
defLdL(4)
|
|
defLdL(5)
|
|
defLdL(6)
|
|
defLdL(7)
|
|
defLdL(8)
|
|
defLdL(9)
|
|
defLdL(10)
|
|
defLdL(11)
|
|
defLdL(12)
|
|
defLdL(13)
|
|
defLdL(14)
|
|
defLdL(15)
|
|
defLdL(16)
|
|
defLdL(17)
|
|
defLdL(18)
|
|
defLdL(19)
|
|
defLdL(20)
|
|
defLdL(21)
|
|
defLdL(22)
|
|
defLdL(23)
|
|
defLdL(24)
|
|
defLdL(25)
|
|
defLdL(26)
|
|
defLdL(27)
|
|
defLdL(28)
|
|
defLdL(29)
|
|
|
|
static void(*LdLn[])(double,double *,double *) = {
|
|
LdL0,
|
|
LdL1,
|
|
LdL2,
|
|
LdL3,
|
|
LdL4,
|
|
LdL5,
|
|
LdL6,
|
|
LdL7,
|
|
LdL8,
|
|
LdL9,
|
|
LdL10,
|
|
LdL11,
|
|
LdL12,
|
|
LdL13,
|
|
LdL14,
|
|
LdL15,
|
|
LdL16,
|
|
LdL17,
|
|
LdL18,
|
|
LdL19,
|
|
LdL20,
|
|
LdL21,
|
|
LdL22,
|
|
LdL23,
|
|
LdL24,
|
|
LdL25,
|
|
LdL26,
|
|
LdL27,
|
|
LdL28,
|
|
LdL29
|
|
};
|
|
|
|
// LDA and PBEc coefficients
|
|
|
|
//pix = 1./(2.*(3.*pi**2)**(1./3.))**2
|
|
#define pix 0.026121172985233605
|
|
//LDA exchange energy = r2e*rho**4/3
|
|
#define r2e (-0.73855876638202245)
|
|
|
|
|
|
#define defaultseed 1
|
|
|
|
//random number generation macros
|
|
#define unirandinc0() \
|
|
( ((double) random()) / ((double) RAND_MAX) )
|
|
|
|
#define unirandex0() \
|
|
( (1.+random()) / (1.+RAND_MAX) )
|
|
|
|
#define normrand() \
|
|
( sqrt(-2.*log(unirandex0())) * cos(M_PI*2.*unirandinc0()) )
|
|
|
|
|
|
// beeforder==-1 : calculate beefxc with standard expansion coefficients
|
|
// (is changed by beefsetmode_)
|
|
static int beeforder = -1;
|
|
|
|
//arrays holding current Legendre polynomials and derivatives
|
|
static __thread double L[nmax] = {1.};
|
|
static __thread double dL[nmax] = {0.,1.};
|
|
|
|
|
|
static inline double sq(double x) {return x*x;}
|
|
|
|
// beeftype is a switch set by beef_set_type
|
|
// which determines which version/type of beef is used
|
|
static int beeftype = 0;
|
|
|
|
#define output_spacing " "
|
|
#define output_marker "**************************************************************************"
|
|
|
|
#endif
|