src/gromacs/legacyheaders/gmx_math_x86_sse2_double.h

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2  *
   3  *
   4  * This file is part of GROMACS.
   5  * Copyright (c) 2012-
   6  *
   7  * Written by the Gromacs development team under coordination of
   8  * David van der Spoel, Berk Hess, and Erik Lindahl.
   9  *
  10  * This library is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2
  13  * of the License, or (at your option) any later version.
  14  *
  15  * To help us fund GROMACS development, we humbly ask that you cite
  16  * the research papers on the package. Check out http://www.gromacs.org
  17  *
  18  * And Hey:
  19  * Gnomes, ROck Monsters And Chili Sauce
  20  */
  21 #ifndef _gmx_math_x86_sse2_double_h_
  22 #define _gmx_math_x86_sse2_double_h_
  23
  24
  25 #include <stdio.h>
  26 #include <math.h>
  27
  28 #include "gmx_x86_sse2.h"
  29
  30
  31 #ifndef M_PI
  32 #  define M_PI 3.14159265358979323846264338327950288
  33 #endif
  34
  35
  36
  37 /************************
  38  *                      *
  39  * Simple math routines *
  40  *                      *
  41  ************************/
  42
  43 /* 1.0/sqrt(x) */
  44 static gmx_inline __m128d
  45 gmx_mm_invsqrt_pd(__m128d x)
  46 {
  47     const __m128d half  = _mm_set1_pd(0.5);
  48     const __m128d three = _mm_set1_pd(3.0);
  49
  50     /* Lookup instruction only exists in single precision, convert back and forth... */
  51     __m128d lu = _mm_cvtps_pd(_mm_rsqrt_ps( _mm_cvtpd_ps(x)));
  52
  53     lu = _mm_mul_pd(half,_mm_mul_pd(_mm_sub_pd(three,_mm_mul_pd(_mm_mul_pd(lu,lu),x)),lu));
  54     return _mm_mul_pd(half,_mm_mul_pd(_mm_sub_pd(three,_mm_mul_pd(_mm_mul_pd(lu,lu),x)),lu));
  55 }
  56
  57 /* 1.0/sqrt(x), done for a pair of arguments to improve throughput */
  58 static void
  59 gmx_mm_invsqrt_pair_pd(__m128d x1, __m128d x2, __m128d *invsqrt1, __m128d *invsqrt2)
  60 {
  61     const __m128d half   = _mm_set1_pd(0.5);
  62     const __m128d three  = _mm_set1_pd(3.0);
  63     const __m128  halff  = _mm_set1_ps(0.5f);
  64     const __m128  threef = _mm_set1_ps(3.0f);
  65
  66     __m128 xf,luf;
  67     __m128d lu1,lu2;
  68
  69     /* Do first N-R step in float for 2x throughput */
  70     xf  = _mm_shuffle_ps(_mm_cvtpd_ps(x1),_mm_cvtpd_ps(x2),MM_SHUFFLE(1,0,1,0));
  71     luf = _mm_rsqrt_ps(xf);
  72     luf = _mm_mul_ps(halff,_mm_mul_ps(_mm_sub_ps(threef,_mm_mul_ps(_mm_mul_ps(luf,luf),xf)),luf));
  73
  74     lu2 = _mm_cvtps_pd(_mm_shuffle_ps(luf,luf,MM_SHUFFLE(3,2,3,2)));
  75     lu1 = _mm_cvtps_pd(luf);
  76
  77     *invsqrt1 = _mm_mul_pd(half,_mm_mul_pd(_mm_sub_pd(three,_mm_mul_pd(_mm_mul_pd(lu1,lu1),x1)),lu1));
  78     *invsqrt2 = _mm_mul_pd(half,_mm_mul_pd(_mm_sub_pd(three,_mm_mul_pd(_mm_mul_pd(lu2,lu2),x2)),lu2));
  79 }
  80
  81
  82 /* sqrt(x) - Do NOT use this (but rather invsqrt) if you actually need 1.0/sqrt(x) */
  83 static gmx_inline __m128d
  84 gmx_mm_sqrt_pd(__m128d x)
  85 {
  86     __m128d mask;
  87     __m128d res;
  88
  89     mask = _mm_cmpeq_pd(x,_mm_setzero_pd());
  90     res  = _mm_andnot_pd(mask,gmx_mm_invsqrt_pd(x));
  91
  92     res  = _mm_mul_pd(x,res);
  93
  94     return res;
  95 }
  96
  97 /* 1.0/x */
  98 static gmx_inline __m128d
  99 gmx_mm_inv_pd(__m128d x)
 100 {
 101     const __m128d two  = _mm_set1_pd(2.0);
 102
 103     /* Lookup instruction only exists in single precision, convert back and forth... */
 104     __m128d lu = _mm_cvtps_pd(_mm_rcp_ps( _mm_cvtpd_ps(x)));
 105
 106     /* Perform two N-R steps for double precision */
 107     lu         = _mm_mul_pd(lu,_mm_sub_pd(two,_mm_mul_pd(x,lu)));
 108     return _mm_mul_pd(lu,_mm_sub_pd(two,_mm_mul_pd(x,lu)));
 109 }
 110
 111 static gmx_inline __m128d
 112 gmx_mm_abs_pd(__m128d x)
 113 {
 114     const __m128d signmask  = gmx_mm_castsi128_pd( _mm_set_epi32(0x7FFFFFFF, 0xFFFFFFFF, 0x7FFFFFFF, 0xFFFFFFFF) );
 115
 116     return _mm_and_pd(x,signmask);
 117 }
 118
 119
 120 /*
 121  * 2^x function.
 122  *
 123  * The 2^w term is calculated from a (6,0)-th order (no denominator) Minimax polynomia on the interval
 124  * [-0.5,0.5].
 125  *
 126  * The approximation on [-0.5,0.5] is a rational Padé approximation, 1+2*P(x^2)/(Q(x^2)-P(x^2)),
 127  * according to the same algorithm as used in the Cephes/netlib math routines.
 128  */
 129 static __m128d
 130 gmx_mm_exp2_pd(__m128d x)
 131 {
 132     /* Lower bound: We do not allow numbers that would lead to an IEEE fp representation exponent smaller than -126. */
 133     const __m128d arglimit = _mm_set1_pd(1022.0);
 134     const __m128i expbase  = _mm_set1_epi32(1023);
 135
 136     const __m128d P2       = _mm_set1_pd(2.30933477057345225087e-2);
 137     const __m128d P1       = _mm_set1_pd(2.02020656693165307700e1);
 138     const __m128d P0       = _mm_set1_pd(1.51390680115615096133e3);
 139     /* Q2 == 1.0 */
 140     const __m128d Q1       = _mm_set1_pd(2.33184211722314911771e2);
 141     const __m128d Q0       = _mm_set1_pd(4.36821166879210612817e3);
 142     const __m128d one      = _mm_set1_pd(1.0);
 143     const __m128d two      = _mm_set1_pd(2.0);
 144
 145     __m128d valuemask;
 146     __m128i iexppart;
 147     __m128d fexppart;
 148     __m128d intpart;
 149     __m128d z,z2;
 150     __m128d PolyP,PolyQ;
 151
 152     iexppart  = _mm_cvtpd_epi32(x);
 153     intpart   = _mm_cvtepi32_pd(iexppart);
 154
 155     /* The two lowest elements of iexppart now contains 32-bit numbers with a correctly biased exponent.
 156      * To be able to shift it into the exponent for a double precision number we first need to
 157      * shuffle so that the lower half contains the first element, and the upper half the second.
 158      * This should really be done as a zero-extension, but since the next instructions will shift
 159      * the registers left by 52 bits it doesn't matter what we put there - it will be shifted out.
 160      * (thus we just use element 2 from iexppart).
 161      */
 162     iexppart  = _mm_shuffle_epi32(iexppart,_MM_SHUFFLE(2,1,2,0));
 163
 164     /* Do the shift operation on the 64-bit registers */
 165     iexppart  = _mm_add_epi32(iexppart,expbase);
 166     iexppart  = _mm_slli_epi64(iexppart,52);
 167
 168     valuemask = _mm_cmpge_pd(arglimit,gmx_mm_abs_pd(x));
 169     fexppart  = _mm_and_pd(valuemask,gmx_mm_castsi128_pd(iexppart));
 170
 171     z         = _mm_sub_pd(x,intpart);
 172     z2        = _mm_mul_pd(z,z);
 173
 174     PolyP     = _mm_mul_pd(P2,z2);
 175     PolyP     = _mm_add_pd(PolyP,P1);
 176     PolyQ     = _mm_add_pd(z2,Q1);
 177     PolyP     = _mm_mul_pd(PolyP,z2);
 178     PolyQ     = _mm_mul_pd(PolyQ,z2);
 179     PolyP     = _mm_add_pd(PolyP,P0);
 180     PolyQ     = _mm_add_pd(PolyQ,Q0);
 181     PolyP     = _mm_mul_pd(PolyP,z);
 182
 183     z         = _mm_mul_pd(PolyP,gmx_mm_inv_pd(_mm_sub_pd(PolyQ,PolyP)));
 184     z         = _mm_add_pd(one,_mm_mul_pd(two,z));
 185
 186     z         = _mm_mul_pd(z,fexppart);
 187
 188     return  z;
 189 }
 190
 191 /* Exponential function. This could be calculated from 2^x as Exp(x)=2^(y), where y=log2(e)*x,
 192  * but there will then be a small rounding error since we lose some precision due to the
 193  * multiplication. This will then be magnified a lot by the exponential.
 194  *
 195  * Instead, we calculate the fractional part directly as a Padé approximation of
 196  * Exp(z) on [-0.5,0.5]. We use extended precision arithmetics to calculate the fraction
 197  * remaining after 2^y, which avoids the precision-loss.
 198  */
 199 static __m128d
 200 gmx_mm_exp_pd(__m128d exparg)
 201 {
 202     const __m128d argscale = _mm_set1_pd(1.4426950408889634073599);
 203     /* Lower bound: We do not allow numbers that would lead to an IEEE fp representation exponent smaller than -126. */
 204     const __m128d arglimit = _mm_set1_pd(1022.0);
 205     const __m128i expbase  = _mm_set1_epi32(1023);
 206
 207     const __m128d invargscale0  = _mm_set1_pd(6.93145751953125e-1);
 208     const __m128d invargscale1  = _mm_set1_pd(1.42860682030941723212e-6);
 209
 210     const __m128d P2       = _mm_set1_pd(1.26177193074810590878e-4);
 211     const __m128d P1       = _mm_set1_pd(3.02994407707441961300e-2);
 212     /* P0 == 1.0 */
 213     const __m128d Q3       = _mm_set1_pd(3.00198505138664455042E-6);
 214     const __m128d Q2       = _mm_set1_pd(2.52448340349684104192E-3);
 215     const __m128d Q1       = _mm_set1_pd(2.27265548208155028766E-1);
 216     /* Q0 == 2.0 */
 217     const __m128d one      = _mm_set1_pd(1.0);
 218     const __m128d two      = _mm_set1_pd(2.0);
 219
 220     __m128d valuemask;
 221     __m128i iexppart;
 222     __m128d fexppart;
 223     __m128d intpart;
 224     __m128d x,z,z2;
 225     __m128d PolyP,PolyQ;
 226
 227     x             = _mm_mul_pd(exparg,argscale);
 228
 229     iexppart  = _mm_cvtpd_epi32(x);
 230     intpart   = _mm_cvtepi32_pd(iexppart);
 231
 232     /* The two lowest elements of iexppart now contains 32-bit numbers with a correctly biased exponent.
 233      * To be able to shift it into the exponent for a double precision number we first need to
 234      * shuffle so that the lower half contains the first element, and the upper half the second.
 235      * This should really be done as a zero-extension, but since the next instructions will shift
 236      * the registers left by 52 bits it doesn't matter what we put there - it will be shifted out.
 237      * (thus we just use element 2 from iexppart).
 238      */
 239     iexppart  = _mm_shuffle_epi32(iexppart,_MM_SHUFFLE(2,1,2,0));
 240
 241     /* Do the shift operation on the 64-bit registers */
 242     iexppart  = _mm_add_epi32(iexppart,expbase);
 243     iexppart  = _mm_slli_epi64(iexppart,52);
 244
 245     valuemask = _mm_cmpge_pd(arglimit,gmx_mm_abs_pd(x));
 246     fexppart  = _mm_and_pd(valuemask,gmx_mm_castsi128_pd(iexppart));
 247
 248     z         = _mm_sub_pd(exparg,_mm_mul_pd(invargscale0,intpart));
 249     z         = _mm_sub_pd(z,_mm_mul_pd(invargscale1,intpart));
 250
 251     z2        = _mm_mul_pd(z,z);
 252
 253     PolyQ     = _mm_mul_pd(Q3,z2);
 254     PolyQ     = _mm_add_pd(PolyQ,Q2);
 255     PolyP     = _mm_mul_pd(P2,z2);
 256     PolyQ     = _mm_mul_pd(PolyQ,z2);
 257     PolyP     = _mm_add_pd(PolyP,P1);
 258     PolyQ     = _mm_add_pd(PolyQ,Q1);
 259     PolyP     = _mm_mul_pd(PolyP,z2);
 260     PolyQ     = _mm_mul_pd(PolyQ,z2);
 261     PolyP     = _mm_add_pd(PolyP,one);
 262     PolyQ     = _mm_add_pd(PolyQ,two);
 263
 264     PolyP     = _mm_mul_pd(PolyP,z);
 265
 266     z         = _mm_mul_pd(PolyP,gmx_mm_inv_pd(_mm_sub_pd(PolyQ,PolyP)));
 267     z         = _mm_add_pd(one,_mm_mul_pd(two,z));
 268
 269     z         = _mm_mul_pd(z,fexppart);
 270
 271     return  z;
 272 }
 273
 274
 275
 276 static __m128d
 277 gmx_mm_log_pd(__m128d x)
 278 {
 279     /* Same algorithm as cephes library */
 280     const __m128d expmask    = gmx_mm_castsi128_pd( _mm_set_epi32(0x7FF00000, 0x00000000, 0x7FF00000, 0x00000000) );
 281
 282     const __m128i expbase_m1 = _mm_set1_epi32(1023-1); /* We want non-IEEE format */
 283
 284     const __m128d half       = _mm_set1_pd(0.5);
 285     const __m128d one        = _mm_set1_pd(1.0);
 286     const __m128d two        = _mm_set1_pd(2.0);
 287     const __m128d invsq2     = _mm_set1_pd(1.0/sqrt(2.0));
 288
 289     const __m128d corr1      = _mm_set1_pd(-2.121944400546905827679e-4);
 290     const __m128d corr2      = _mm_set1_pd(0.693359375);
 291
 292     const __m128d P5         = _mm_set1_pd(1.01875663804580931796e-4);
 293     const __m128d P4         = _mm_set1_pd(4.97494994976747001425e-1);
 294     const __m128d P3         = _mm_set1_pd(4.70579119878881725854e0);
 295     const __m128d P2         = _mm_set1_pd(1.44989225341610930846e1);
 296     const __m128d P1         = _mm_set1_pd(1.79368678507819816313e1);
 297     const __m128d P0         = _mm_set1_pd(7.70838733755885391666e0);
 298
 299     const __m128d Q4         = _mm_set1_pd(1.12873587189167450590e1);
 300     const __m128d Q3         = _mm_set1_pd(4.52279145837532221105e1);
 301     const __m128d Q2         = _mm_set1_pd(8.29875266912776603211e1);
 302     const __m128d Q1         = _mm_set1_pd(7.11544750618563894466e1);
 303     const __m128d Q0         = _mm_set1_pd(2.31251620126765340583e1);
 304
 305     const __m128d R2         = _mm_set1_pd(-7.89580278884799154124e-1);
 306     const __m128d R1         = _mm_set1_pd(1.63866645699558079767e1);
 307     const __m128d R0         = _mm_set1_pd(-6.41409952958715622951e1);
 308
 309     const __m128d S2         = _mm_set1_pd(-3.56722798256324312549E1);
 310     const __m128d S1         = _mm_set1_pd(3.12093766372244180303E2);
 311     const __m128d S0         = _mm_set1_pd(-7.69691943550460008604E2);
 312
 313     __m128d fexp;
 314     __m128i iexp;
 315
 316     __m128d mask1,mask2;
 317     __m128d corr,t1,t2,q;
 318     __m128d zA,yA,xA,zB,yB,xB,z;
 319     __m128d polyR,polyS;
 320     __m128d polyP1,polyP2,polyQ1,polyQ2;
 321
 322     /* Separate x into exponent and mantissa, with a mantissa in the range [0.5..1[ (not IEEE754 standard!) */
 323     fexp   = _mm_and_pd(x,expmask);
 324     iexp   = gmx_mm_castpd_si128(fexp);
 325     iexp   = _mm_srli_epi64(iexp,52);
 326     iexp   = _mm_sub_epi32(iexp,expbase_m1);
 327     iexp   = _mm_shuffle_epi32(iexp, _MM_SHUFFLE(1,1,2,0) );
 328     fexp   = _mm_cvtepi32_pd(iexp);
 329
 330     x      = _mm_andnot_pd(expmask,x);
 331     x      = _mm_or_pd(x,one);
 332     x      = _mm_mul_pd(x,half);
 333
 334     mask1     = _mm_cmpgt_pd(gmx_mm_abs_pd(fexp),two);
 335     mask2     = _mm_cmplt_pd(x,invsq2);
 336
 337     fexp   = _mm_sub_pd(fexp,_mm_and_pd(mask2,one));
 338
 339     /* If mask1 is set ('A') */
 340     zA     = _mm_sub_pd(x,half);
 341     t1     = _mm_or_pd( _mm_andnot_pd(mask2,zA),_mm_and_pd(mask2,x) );
 342     zA     = _mm_sub_pd(t1,half);
 343     t2     = _mm_or_pd( _mm_andnot_pd(mask2,x), _mm_and_pd(mask2,zA) );
 344     yA     = _mm_mul_pd(half,_mm_add_pd(t2,one));
 345
 346     xA     = _mm_mul_pd(zA,gmx_mm_inv_pd(yA));
 347     zA     = _mm_mul_pd(xA,xA);
 348
 349     /* EVALUATE POLY */
 350     polyR  = _mm_mul_pd(R2,zA);
 351     polyR  = _mm_add_pd(polyR,R1);
 352     polyR  = _mm_mul_pd(polyR,zA);
 353     polyR  = _mm_add_pd(polyR,R0);
 354
 355     polyS  = _mm_add_pd(zA,S2);
 356     polyS  = _mm_mul_pd(polyS,zA);
 357     polyS  = _mm_add_pd(polyS,S1);
 358     polyS  = _mm_mul_pd(polyS,zA);
 359     polyS  = _mm_add_pd(polyS,S0);
 360
 361     q      = _mm_mul_pd(polyR,gmx_mm_inv_pd(polyS));
 362     zA     = _mm_mul_pd(_mm_mul_pd(xA,zA),q);
 363
 364     zA     = _mm_add_pd(zA,_mm_mul_pd(corr1,fexp));
 365     zA     = _mm_add_pd(zA,xA);
 366     zA     = _mm_add_pd(zA,_mm_mul_pd(corr2,fexp));
 367
 368     /* If mask1 is not set ('B') */
 369     corr   = _mm_and_pd(mask2,x);
 370     xB     = _mm_add_pd(x,corr);
 371     xB     = _mm_sub_pd(xB,one);
 372     zB     = _mm_mul_pd(xB,xB);
 373
 374     polyP1 = _mm_mul_pd(P5,zB);
 375     polyP2 = _mm_mul_pd(P4,zB);
 376     polyP1 = _mm_add_pd(polyP1,P3);
 377     polyP2 = _mm_add_pd(polyP2,P2);
 378     polyP1 = _mm_mul_pd(polyP1,zB);
 379     polyP2 = _mm_mul_pd(polyP2,zB);
 380     polyP1 = _mm_add_pd(polyP1,P1);
 381     polyP2 = _mm_add_pd(polyP2,P0);
 382     polyP1 = _mm_mul_pd(polyP1,xB);
 383     polyP1 = _mm_add_pd(polyP1,polyP2);
 384
 385     polyQ2 = _mm_mul_pd(Q4,zB);
 386     polyQ1 = _mm_add_pd(zB,Q3);
 387     polyQ2 = _mm_add_pd(polyQ2,Q2);
 388     polyQ1 = _mm_mul_pd(polyQ1,zB);
 389     polyQ2 = _mm_mul_pd(polyQ2,zB);
 390     polyQ1 = _mm_add_pd(polyQ1,Q1);
 391     polyQ2 = _mm_add_pd(polyQ2,Q0);
 392     polyQ1 = _mm_mul_pd(polyQ1,xB);
 393     polyQ1 = _mm_add_pd(polyQ1,polyQ2);
 394
 395     fexp   = _mm_and_pd(fexp,_mm_cmpneq_pd(fexp,_mm_setzero_pd()));
 396
 397     q      = _mm_mul_pd(polyP1,gmx_mm_inv_pd(polyQ1));
 398     yB     = _mm_mul_pd(_mm_mul_pd(xB,zB),q);
 399
 400     yB     = _mm_add_pd(yB,_mm_mul_pd(corr1,fexp));
 401     yB     = _mm_sub_pd(yB,_mm_mul_pd(half,zB));
 402     zB     = _mm_add_pd(xB,yB);
 403     zB     = _mm_add_pd(zB,_mm_mul_pd(corr2,fexp));
 404
 405     z      = _mm_or_pd( _mm_andnot_pd(mask1,zB),_mm_and_pd(mask1,zA) );
 406
 407     return z;
 408 }
 409
 410
 411
 412 static __m128d
 413 gmx_mm_erf_pd(__m128d x)
 414 {
 415     /* Coefficients for minimax approximation of erf(x)=x*(CAoffset + P(x^2)/Q(x^2)) in range [-0.75,0.75] */
 416     const __m128d CAP4      = _mm_set1_pd(-0.431780540597889301512e-4);
 417     const __m128d CAP3      = _mm_set1_pd(-0.00578562306260059236059);
 418     const __m128d CAP2      = _mm_set1_pd(-0.028593586920219752446);
 419     const __m128d CAP1      = _mm_set1_pd(-0.315924962948621698209);
 420     const __m128d CAP0      = _mm_set1_pd(0.14952975608477029151);
 421
 422     const __m128d CAQ5      = _mm_set1_pd(-0.374089300177174709737e-5);
 423     const __m128d CAQ4      = _mm_set1_pd(0.00015126584532155383535);
 424     const __m128d CAQ3      = _mm_set1_pd(0.00536692680669480725423);
 425     const __m128d CAQ2      = _mm_set1_pd(0.0668686825594046122636);
 426     const __m128d CAQ1      = _mm_set1_pd(0.402604990869284362773);
 427     /* CAQ0 == 1.0 */
 428     const __m128d CAoffset  = _mm_set1_pd(0.9788494110107421875);
 429
 430     /* Coefficients for minimax approximation of erfc(x)=exp(-x^2)*x*(P(x-1)/Q(x-1)) in range [1.0,4.5] */
 431     const __m128d CBP6      = _mm_set1_pd(2.49650423685462752497647637088e-10);
 432     const __m128d CBP5      = _mm_set1_pd(0.00119770193298159629350136085658);
 433     const __m128d CBP4      = _mm_set1_pd(0.0164944422378370965881008942733);
 434     const __m128d CBP3      = _mm_set1_pd(0.0984581468691775932063932439252);
 435     const __m128d CBP2      = _mm_set1_pd(0.317364595806937763843589437418);
 436     const __m128d CBP1      = _mm_set1_pd(0.554167062641455850932670067075);
 437     const __m128d CBP0      = _mm_set1_pd(0.427583576155807163756925301060);
 438     const __m128d CBQ7      = _mm_set1_pd(0.00212288829699830145976198384930);
 439     const __m128d CBQ6      = _mm_set1_pd(0.0334810979522685300554606393425);
 440     const __m128d CBQ5      = _mm_set1_pd(0.2361713785181450957579508850717);
 441     const __m128d CBQ4      = _mm_set1_pd(0.955364736493055670530981883072);
 442     const __m128d CBQ3      = _mm_set1_pd(2.36815675631420037315349279199);
 443     const __m128d CBQ2      = _mm_set1_pd(3.55261649184083035537184223542);
 444     const __m128d CBQ1      = _mm_set1_pd(2.93501136050160872574376997993);
 445     /* CBQ0 == 1.0 */
 446
 447     /* Coefficients for minimax approximation of erfc(x)=exp(-x^2)/x*(P(1/x)/Q(1/x)) in range [4.5,inf] */
 448     const __m128d CCP6      = _mm_set1_pd(-2.8175401114513378771);
 449     const __m128d CCP5      = _mm_set1_pd(-3.22729451764143718517);
 450     const __m128d CCP4      = _mm_set1_pd(-2.5518551727311523996);
 451     const __m128d CCP3      = _mm_set1_pd(-0.687717681153649930619);
 452     const __m128d CCP2      = _mm_set1_pd(-0.212652252872804219852);
 453     const __m128d CCP1      = _mm_set1_pd(0.0175389834052493308818);
 454     const __m128d CCP0      = _mm_set1_pd(0.00628057170626964891937);
 455
 456     const __m128d CCQ6      = _mm_set1_pd(5.48409182238641741584);
 457     const __m128d CCQ5      = _mm_set1_pd(13.5064170191802889145);
 458     const __m128d CCQ4      = _mm_set1_pd(22.9367376522880577224);
 459     const __m128d CCQ3      = _mm_set1_pd(15.930646027911794143);
 460     const __m128d CCQ2      = _mm_set1_pd(11.0567237927800161565);
 461     const __m128d CCQ1      = _mm_set1_pd(2.79257750980575282228);
 462     /* CCQ0 == 1.0 */
 463     const __m128d CCoffset  = _mm_set1_pd(0.5579090118408203125);
 464
 465     const __m128d one       = _mm_set1_pd(1.0);
 466     const __m128d two       = _mm_set1_pd(2.0);
 467
 468     const __m128d signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 469
 470     __m128d xabs,x2,x4,t,t2,w,w2;
 471     __m128d PolyAP0,PolyAP1,PolyAQ0,PolyAQ1;
 472     __m128d PolyBP0,PolyBP1,PolyBQ0,PolyBQ1;
 473     __m128d PolyCP0,PolyCP1,PolyCQ0,PolyCQ1;
 474     __m128d res_erf,res_erfcB,res_erfcC,res_erfc,res;
 475     __m128d mask,expmx2;
 476
 477     /* Calculate erf() */
 478     xabs     = gmx_mm_abs_pd(x);
 479     x2       = _mm_mul_pd(x,x);
 480     x4       = _mm_mul_pd(x2,x2);
 481
 482     PolyAP0  = _mm_mul_pd(CAP4,x4);
 483     PolyAP1  = _mm_mul_pd(CAP3,x4);
 484     PolyAP0  = _mm_add_pd(PolyAP0,CAP2);
 485     PolyAP1  = _mm_add_pd(PolyAP1,CAP1);
 486     PolyAP0  = _mm_mul_pd(PolyAP0,x4);
 487     PolyAP1  = _mm_mul_pd(PolyAP1,x2);
 488     PolyAP0  = _mm_add_pd(PolyAP0,CAP0);
 489     PolyAP0  = _mm_add_pd(PolyAP0,PolyAP1);
 490
 491     PolyAQ1  = _mm_mul_pd(CAQ5,x4);
 492     PolyAQ0  = _mm_mul_pd(CAQ4,x4);
 493     PolyAQ1  = _mm_add_pd(PolyAQ1,CAQ3);
 494     PolyAQ0  = _mm_add_pd(PolyAQ0,CAQ2);
 495     PolyAQ1  = _mm_mul_pd(PolyAQ1,x4);
 496     PolyAQ0  = _mm_mul_pd(PolyAQ0,x4);
 497     PolyAQ1  = _mm_add_pd(PolyAQ1,CAQ1);
 498     PolyAQ0  = _mm_add_pd(PolyAQ0,one);
 499     PolyAQ1  = _mm_mul_pd(PolyAQ1,x2);
 500     PolyAQ0  = _mm_add_pd(PolyAQ0,PolyAQ1);
 501
 502     res_erf  = _mm_mul_pd(PolyAP0,gmx_mm_inv_pd(PolyAQ0));
 503     res_erf  = _mm_add_pd(CAoffset,res_erf);
 504     res_erf  = _mm_mul_pd(x,res_erf);
 505
 506     /* Calculate erfc() in range [1,4.5] */
 507     t       = _mm_sub_pd(xabs,one);
 508     t2      = _mm_mul_pd(t,t);
 509
 510     PolyBP0  = _mm_mul_pd(CBP6,t2);
 511     PolyBP1  = _mm_mul_pd(CBP5,t2);
 512     PolyBP0  = _mm_add_pd(PolyBP0,CBP4);
 513     PolyBP1  = _mm_add_pd(PolyBP1,CBP3);
 514     PolyBP0  = _mm_mul_pd(PolyBP0,t2);
 515     PolyBP1  = _mm_mul_pd(PolyBP1,t2);
 516     PolyBP0  = _mm_add_pd(PolyBP0,CBP2);
 517     PolyBP1  = _mm_add_pd(PolyBP1,CBP1);
 518     PolyBP0  = _mm_mul_pd(PolyBP0,t2);
 519     PolyBP1  = _mm_mul_pd(PolyBP1,t);
 520     PolyBP0  = _mm_add_pd(PolyBP0,CBP0);
 521     PolyBP0  = _mm_add_pd(PolyBP0,PolyBP1);
 522
 523     PolyBQ1 = _mm_mul_pd(CBQ7,t2);
 524     PolyBQ0 = _mm_mul_pd(CBQ6,t2);
 525     PolyBQ1 = _mm_add_pd(PolyBQ1,CBQ5);
 526     PolyBQ0 = _mm_add_pd(PolyBQ0,CBQ4);
 527     PolyBQ1 = _mm_mul_pd(PolyBQ1,t2);
 528     PolyBQ0 = _mm_mul_pd(PolyBQ0,t2);
 529     PolyBQ1 = _mm_add_pd(PolyBQ1,CBQ3);
 530     PolyBQ0 = _mm_add_pd(PolyBQ0,CBQ2);
 531     PolyBQ1 = _mm_mul_pd(PolyBQ1,t2);
 532     PolyBQ0 = _mm_mul_pd(PolyBQ0,t2);
 533     PolyBQ1 = _mm_add_pd(PolyBQ1,CBQ1);
 534     PolyBQ0 = _mm_add_pd(PolyBQ0,one);
 535     PolyBQ1 = _mm_mul_pd(PolyBQ1,t);
 536     PolyBQ0 = _mm_add_pd(PolyBQ0,PolyBQ1);
 537
 538     res_erfcB = _mm_mul_pd(PolyBP0,gmx_mm_inv_pd(PolyBQ0));
 539
 540     res_erfcB = _mm_mul_pd(res_erfcB,xabs);
 541
 542     /* Calculate erfc() in range [4.5,inf] */
 543     w       = gmx_mm_inv_pd(xabs);
 544     w2      = _mm_mul_pd(w,w);
 545
 546     PolyCP0  = _mm_mul_pd(CCP6,w2);
 547     PolyCP1  = _mm_mul_pd(CCP5,w2);
 548     PolyCP0  = _mm_add_pd(PolyCP0,CCP4);
 549     PolyCP1  = _mm_add_pd(PolyCP1,CCP3);
 550     PolyCP0  = _mm_mul_pd(PolyCP0,w2);
 551     PolyCP1  = _mm_mul_pd(PolyCP1,w2);
 552     PolyCP0  = _mm_add_pd(PolyCP0,CCP2);
 553     PolyCP1  = _mm_add_pd(PolyCP1,CCP1);
 554     PolyCP0  = _mm_mul_pd(PolyCP0,w2);
 555     PolyCP1  = _mm_mul_pd(PolyCP1,w);
 556     PolyCP0  = _mm_add_pd(PolyCP0,CCP0);
 557     PolyCP0  = _mm_add_pd(PolyCP0,PolyCP1);
 558
 559     PolyCQ0  = _mm_mul_pd(CCQ6,w2);
 560     PolyCQ1  = _mm_mul_pd(CCQ5,w2);
 561     PolyCQ0  = _mm_add_pd(PolyCQ0,CCQ4);
 562     PolyCQ1  = _mm_add_pd(PolyCQ1,CCQ3);
 563     PolyCQ0  = _mm_mul_pd(PolyCQ0,w2);
 564     PolyCQ1  = _mm_mul_pd(PolyCQ1,w2);
 565     PolyCQ0  = _mm_add_pd(PolyCQ0,CCQ2);
 566     PolyCQ1  = _mm_add_pd(PolyCQ1,CCQ1);
 567     PolyCQ0  = _mm_mul_pd(PolyCQ0,w2);
 568     PolyCQ1  = _mm_mul_pd(PolyCQ1,w);
 569     PolyCQ0  = _mm_add_pd(PolyCQ0,one);
 570     PolyCQ0  = _mm_add_pd(PolyCQ0,PolyCQ1);
 571
 572     expmx2   = gmx_mm_exp_pd( _mm_or_pd(signbit, x2) );
 573
 574     res_erfcC = _mm_mul_pd(PolyCP0,gmx_mm_inv_pd(PolyCQ0));
 575     res_erfcC = _mm_add_pd(res_erfcC,CCoffset);
 576     res_erfcC = _mm_mul_pd(res_erfcC,w);
 577
 578     mask = _mm_cmpgt_pd(xabs,_mm_set1_pd(4.5));
 579     res_erfc = _mm_or_pd(_mm_andnot_pd(mask,res_erfcB),_mm_and_pd(mask,res_erfcC));
 580
 581     res_erfc = _mm_mul_pd(res_erfc,expmx2);
 582
 583     /* erfc(x<0) = 2-erfc(|x|) */
 584     mask = _mm_cmplt_pd(x,_mm_setzero_pd());
 585     res_erfc = _mm_or_pd(_mm_andnot_pd(mask,res_erfc),_mm_and_pd(mask,_mm_sub_pd(two,res_erfc)));
 586
 587     /* Select erf() or erfc() */
 588     mask = _mm_cmplt_pd(xabs,one);
 589     res  = _mm_or_pd(_mm_andnot_pd(mask,_mm_sub_pd(one,res_erfc)),_mm_and_pd(mask,res_erf));
 590
 591     return res;
 592 }
 593
 594
 595 static __m128d
 596 gmx_mm_erfc_pd(__m128d x)
 597 {
 598     /* Coefficients for minimax approximation of erf(x)=x*(CAoffset + P(x^2)/Q(x^2)) in range [-0.75,0.75] */
 599     const __m128d CAP4      = _mm_set1_pd(-0.431780540597889301512e-4);
 600     const __m128d CAP3      = _mm_set1_pd(-0.00578562306260059236059);
 601     const __m128d CAP2      = _mm_set1_pd(-0.028593586920219752446);
 602     const __m128d CAP1      = _mm_set1_pd(-0.315924962948621698209);
 603     const __m128d CAP0      = _mm_set1_pd(0.14952975608477029151);
 604
 605     const __m128d CAQ5      = _mm_set1_pd(-0.374089300177174709737e-5);
 606     const __m128d CAQ4      = _mm_set1_pd(0.00015126584532155383535);
 607     const __m128d CAQ3      = _mm_set1_pd(0.00536692680669480725423);
 608     const __m128d CAQ2      = _mm_set1_pd(0.0668686825594046122636);
 609     const __m128d CAQ1      = _mm_set1_pd(0.402604990869284362773);
 610     /* CAQ0 == 1.0 */
 611     const __m128d CAoffset  = _mm_set1_pd(0.9788494110107421875);
 612
 613     /* Coefficients for minimax approximation of erfc(x)=exp(-x^2)*x*(P(x-1)/Q(x-1)) in range [1.0,4.5] */
 614     const __m128d CBP6      = _mm_set1_pd(2.49650423685462752497647637088e-10);
 615     const __m128d CBP5      = _mm_set1_pd(0.00119770193298159629350136085658);
 616     const __m128d CBP4      = _mm_set1_pd(0.0164944422378370965881008942733);
 617     const __m128d CBP3      = _mm_set1_pd(0.0984581468691775932063932439252);
 618     const __m128d CBP2      = _mm_set1_pd(0.317364595806937763843589437418);
 619     const __m128d CBP1      = _mm_set1_pd(0.554167062641455850932670067075);
 620     const __m128d CBP0      = _mm_set1_pd(0.427583576155807163756925301060);
 621     const __m128d CBQ7      = _mm_set1_pd(0.00212288829699830145976198384930);
 622     const __m128d CBQ6      = _mm_set1_pd(0.0334810979522685300554606393425);
 623     const __m128d CBQ5      = _mm_set1_pd(0.2361713785181450957579508850717);
 624     const __m128d CBQ4      = _mm_set1_pd(0.955364736493055670530981883072);
 625     const __m128d CBQ3      = _mm_set1_pd(2.36815675631420037315349279199);
 626     const __m128d CBQ2      = _mm_set1_pd(3.55261649184083035537184223542);
 627     const __m128d CBQ1      = _mm_set1_pd(2.93501136050160872574376997993);
 628     /* CBQ0 == 1.0 */
 629
 630     /* Coefficients for minimax approximation of erfc(x)=exp(-x^2)/x*(P(1/x)/Q(1/x)) in range [4.5,inf] */
 631     const __m128d CCP6      = _mm_set1_pd(-2.8175401114513378771);
 632     const __m128d CCP5      = _mm_set1_pd(-3.22729451764143718517);
 633     const __m128d CCP4      = _mm_set1_pd(-2.5518551727311523996);
 634     const __m128d CCP3      = _mm_set1_pd(-0.687717681153649930619);
 635     const __m128d CCP2      = _mm_set1_pd(-0.212652252872804219852);
 636     const __m128d CCP1      = _mm_set1_pd(0.0175389834052493308818);
 637     const __m128d CCP0      = _mm_set1_pd(0.00628057170626964891937);
 638
 639     const __m128d CCQ6      = _mm_set1_pd(5.48409182238641741584);
 640     const __m128d CCQ5      = _mm_set1_pd(13.5064170191802889145);
 641     const __m128d CCQ4      = _mm_set1_pd(22.9367376522880577224);
 642     const __m128d CCQ3      = _mm_set1_pd(15.930646027911794143);
 643     const __m128d CCQ2      = _mm_set1_pd(11.0567237927800161565);
 644     const __m128d CCQ1      = _mm_set1_pd(2.79257750980575282228);
 645     /* CCQ0 == 1.0 */
 646     const __m128d CCoffset  = _mm_set1_pd(0.5579090118408203125);
 647
 648     const __m128d one       = _mm_set1_pd(1.0);
 649     const __m128d two       = _mm_set1_pd(2.0);
 650
 651     const __m128d signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 652
 653     __m128d xabs,x2,x4,t,t2,w,w2;
 654     __m128d PolyAP0,PolyAP1,PolyAQ0,PolyAQ1;
 655     __m128d PolyBP0,PolyBP1,PolyBQ0,PolyBQ1;
 656     __m128d PolyCP0,PolyCP1,PolyCQ0,PolyCQ1;
 657     __m128d res_erf,res_erfcB,res_erfcC,res_erfc,res;
 658     __m128d mask,expmx2;
 659
 660     /* Calculate erf() */
 661     xabs     = gmx_mm_abs_pd(x);
 662     x2       = _mm_mul_pd(x,x);
 663     x4       = _mm_mul_pd(x2,x2);
 664
 665     PolyAP0  = _mm_mul_pd(CAP4,x4);
 666     PolyAP1  = _mm_mul_pd(CAP3,x4);
 667     PolyAP0  = _mm_add_pd(PolyAP0,CAP2);
 668     PolyAP1  = _mm_add_pd(PolyAP1,CAP1);
 669     PolyAP0  = _mm_mul_pd(PolyAP0,x4);
 670     PolyAP1  = _mm_mul_pd(PolyAP1,x2);
 671     PolyAP0  = _mm_add_pd(PolyAP0,CAP0);
 672     PolyAP0  = _mm_add_pd(PolyAP0,PolyAP1);
 673
 674     PolyAQ1  = _mm_mul_pd(CAQ5,x4);
 675     PolyAQ0  = _mm_mul_pd(CAQ4,x4);
 676     PolyAQ1  = _mm_add_pd(PolyAQ1,CAQ3);
 677     PolyAQ0  = _mm_add_pd(PolyAQ0,CAQ2);
 678     PolyAQ1  = _mm_mul_pd(PolyAQ1,x4);
 679     PolyAQ0  = _mm_mul_pd(PolyAQ0,x4);
 680     PolyAQ1  = _mm_add_pd(PolyAQ1,CAQ1);
 681     PolyAQ0  = _mm_add_pd(PolyAQ0,one);
 682     PolyAQ1  = _mm_mul_pd(PolyAQ1,x2);
 683     PolyAQ0  = _mm_add_pd(PolyAQ0,PolyAQ1);
 684
 685     res_erf  = _mm_mul_pd(PolyAP0,gmx_mm_inv_pd(PolyAQ0));
 686     res_erf  = _mm_add_pd(CAoffset,res_erf);
 687     res_erf  = _mm_mul_pd(x,res_erf);
 688
 689     /* Calculate erfc() in range [1,4.5] */
 690     t       = _mm_sub_pd(xabs,one);
 691     t2      = _mm_mul_pd(t,t);
 692
 693     PolyBP0  = _mm_mul_pd(CBP6,t2);
 694     PolyBP1  = _mm_mul_pd(CBP5,t2);
 695     PolyBP0  = _mm_add_pd(PolyBP0,CBP4);
 696     PolyBP1  = _mm_add_pd(PolyBP1,CBP3);
 697     PolyBP0  = _mm_mul_pd(PolyBP0,t2);
 698     PolyBP1  = _mm_mul_pd(PolyBP1,t2);
 699     PolyBP0  = _mm_add_pd(PolyBP0,CBP2);
 700     PolyBP1  = _mm_add_pd(PolyBP1,CBP1);
 701     PolyBP0  = _mm_mul_pd(PolyBP0,t2);
 702     PolyBP1  = _mm_mul_pd(PolyBP1,t);
 703     PolyBP0  = _mm_add_pd(PolyBP0,CBP0);
 704     PolyBP0  = _mm_add_pd(PolyBP0,PolyBP1);
 705
 706     PolyBQ1 = _mm_mul_pd(CBQ7,t2);
 707     PolyBQ0 = _mm_mul_pd(CBQ6,t2);
 708     PolyBQ1 = _mm_add_pd(PolyBQ1,CBQ5);
 709     PolyBQ0 = _mm_add_pd(PolyBQ0,CBQ4);
 710     PolyBQ1 = _mm_mul_pd(PolyBQ1,t2);
 711     PolyBQ0 = _mm_mul_pd(PolyBQ0,t2);
 712     PolyBQ1 = _mm_add_pd(PolyBQ1,CBQ3);
 713     PolyBQ0 = _mm_add_pd(PolyBQ0,CBQ2);
 714     PolyBQ1 = _mm_mul_pd(PolyBQ1,t2);
 715     PolyBQ0 = _mm_mul_pd(PolyBQ0,t2);
 716     PolyBQ1 = _mm_add_pd(PolyBQ1,CBQ1);
 717     PolyBQ0 = _mm_add_pd(PolyBQ0,one);
 718     PolyBQ1 = _mm_mul_pd(PolyBQ1,t);
 719     PolyBQ0 = _mm_add_pd(PolyBQ0,PolyBQ1);
 720
 721     res_erfcB = _mm_mul_pd(PolyBP0,gmx_mm_inv_pd(PolyBQ0));
 722
 723     res_erfcB = _mm_mul_pd(res_erfcB,xabs);
 724
 725     /* Calculate erfc() in range [4.5,inf] */
 726     w       = gmx_mm_inv_pd(xabs);
 727     w2      = _mm_mul_pd(w,w);
 728
 729     PolyCP0  = _mm_mul_pd(CCP6,w2);
 730     PolyCP1  = _mm_mul_pd(CCP5,w2);
 731     PolyCP0  = _mm_add_pd(PolyCP0,CCP4);
 732     PolyCP1  = _mm_add_pd(PolyCP1,CCP3);
 733     PolyCP0  = _mm_mul_pd(PolyCP0,w2);
 734     PolyCP1  = _mm_mul_pd(PolyCP1,w2);
 735     PolyCP0  = _mm_add_pd(PolyCP0,CCP2);
 736     PolyCP1  = _mm_add_pd(PolyCP1,CCP1);
 737     PolyCP0  = _mm_mul_pd(PolyCP0,w2);
 738     PolyCP1  = _mm_mul_pd(PolyCP1,w);
 739     PolyCP0  = _mm_add_pd(PolyCP0,CCP0);
 740     PolyCP0  = _mm_add_pd(PolyCP0,PolyCP1);
 741
 742     PolyCQ0  = _mm_mul_pd(CCQ6,w2);
 743     PolyCQ1  = _mm_mul_pd(CCQ5,w2);
 744     PolyCQ0  = _mm_add_pd(PolyCQ0,CCQ4);
 745     PolyCQ1  = _mm_add_pd(PolyCQ1,CCQ3);
 746     PolyCQ0  = _mm_mul_pd(PolyCQ0,w2);
 747     PolyCQ1  = _mm_mul_pd(PolyCQ1,w2);
 748     PolyCQ0  = _mm_add_pd(PolyCQ0,CCQ2);
 749     PolyCQ1  = _mm_add_pd(PolyCQ1,CCQ1);
 750     PolyCQ0  = _mm_mul_pd(PolyCQ0,w2);
 751     PolyCQ1  = _mm_mul_pd(PolyCQ1,w);
 752     PolyCQ0  = _mm_add_pd(PolyCQ0,one);
 753     PolyCQ0  = _mm_add_pd(PolyCQ0,PolyCQ1);
 754
 755     expmx2   = gmx_mm_exp_pd( _mm_or_pd(signbit, x2) );
 756
 757     res_erfcC = _mm_mul_pd(PolyCP0,gmx_mm_inv_pd(PolyCQ0));
 758     res_erfcC = _mm_add_pd(res_erfcC,CCoffset);
 759     res_erfcC = _mm_mul_pd(res_erfcC,w);
 760
 761     mask = _mm_cmpgt_pd(xabs,_mm_set1_pd(4.5));
 762     res_erfc = _mm_or_pd(_mm_andnot_pd(mask,res_erfcB),_mm_and_pd(mask,res_erfcC));
 763
 764     res_erfc = _mm_mul_pd(res_erfc,expmx2);
 765
 766     /* erfc(x<0) = 2-erfc(|x|) */
 767     mask = _mm_cmplt_pd(x,_mm_setzero_pd());
 768     res_erfc = _mm_or_pd(_mm_andnot_pd(mask,res_erfc),_mm_and_pd(mask,_mm_sub_pd(two,res_erfc)));
 769
 770     /* Select erf() or erfc() */
 771     mask = _mm_cmplt_pd(xabs,one);
 772     res  = _mm_or_pd(_mm_andnot_pd(mask,res_erfc),_mm_and_pd(mask,_mm_sub_pd(one,res_erf)));
 773
 774     return res;
 775 }
 776
 777
 778 /* Calculate the force correction due to PME analytically.
 779  *
 780  * This routine is meant to enable analytical evaluation of the
 781  * direct-space PME electrostatic force to avoid tables.
 782  *
 783  * The direct-space potential should be Erfc(beta*r)/r, but there
 784  * are some problems evaluating that:
 785  *
 786  * First, the error function is difficult (read: expensive) to
 787  * approxmiate accurately for intermediate to large arguments, and
 788  * this happens already in ranges of beta*r that occur in simulations.
 789  * Second, we now try to avoid calculating potentials in Gromacs but
 790  * use forces directly.
 791  *
 792  * We can simply things slight by noting that the PME part is really
 793  * a correction to the normal Coulomb force since Erfc(z)=1-Erf(z), i.e.
 794  *
 795  * V= 1/r - Erf(beta*r)/r
 796  *
 797  * The first term we already have from the inverse square root, so
 798  * that we can leave out of this routine.
 799  *
 800  * For pme tolerances of 1e-3 to 1e-8 and cutoffs of 0.5nm to 1.8nm,
 801  * the argument beta*r will be in the range 0.15 to ~4. Use your
 802  * favorite plotting program to realize how well-behaved Erf(z)/z is
 803  * in this range!
 804  *
 805  * We approximate f(z)=erf(z)/z with a rational minimax polynomial.
 806  * However, it turns out it is more efficient to approximate f(z)/z and
 807  * then only use even powers. This is another minor optimization, since
 808  * we actually WANT f(z)/z, because it is going to be multiplied by
 809  * the vector between the two atoms to get the vectorial force. The
 810  * fastest flops are the ones we can avoid calculating!
 811  *
 812  * So, here's how it should be used:
 813  *
 814  * 1. Calculate r^2.
 815  * 2. Multiply by beta^2, so you get z^2=beta^2*r^2.
 816  * 3. Evaluate this routine with z^2 as the argument.
 817  * 4. The return value is the expression:
 818  *
 819  *
 820  *       2*exp(-z^2)     erf(z)
 821  *       ------------ - --------
 822  *       sqrt(Pi)*z^2      z^3
 823  *
 824  * 5. Multiply the entire expression by beta^3. This will get you
 825  *
 826  *       beta^3*2*exp(-z^2)     beta^3*erf(z)
 827  *       ------------------  - ---------------
 828  *          sqrt(Pi)*z^2            z^3
 829  *
 830  *    or, switching back to r (z=r*beta):
 831  *
 832  *       2*beta*exp(-r^2*beta^2)   erf(r*beta)
 833  *       ----------------------- - -----------
 834  *            sqrt(Pi)*r^2            r^3
 835  *
 836  *
 837  *    With a bit of math exercise you should be able to confirm that
 838  *    this is exactly D[Erf[beta*r]/r,r] divided by r another time.
 839  *
 840  * 6. Add the result to 1/r^3, multiply by the product of the charges,
 841  *    and you have your force (divided by r). A final multiplication
 842  *    with the vector connecting the two particles and you have your
 843  *    vectorial force to add to the particles.
 844  *
 845  */
 846 __m128d
 847 gmx_mm_pmecorrF_pd(__m128d z2)
 848 {
 849     const __m128d  FN10     = _mm_set1_pd(-8.0072854618360083154e-14);
 850     const __m128d  FN9      = _mm_set1_pd(1.1859116242260148027e-11);
 851     const __m128d  FN8      = _mm_set1_pd(-8.1490406329798423616e-10);
 852     const __m128d  FN7      = _mm_set1_pd(3.4404793543907847655e-8);
 853     const __m128d  FN6      = _mm_set1_pd(-9.9471420832602741006e-7);
 854     const __m128d  FN5      = _mm_set1_pd(0.000020740315999115847456);
 855     const __m128d  FN4      = _mm_set1_pd(-0.00031991745139313364005);
 856     const __m128d  FN3      = _mm_set1_pd(0.0035074449373659008203);
 857     const __m128d  FN2      = _mm_set1_pd(-0.031750380176100813405);
 858     const __m128d  FN1      = _mm_set1_pd(0.13884101728898463426);
 859     const __m128d  FN0      = _mm_set1_pd(-0.75225277815249618847);
 860
 861     const __m128d  FD5      = _mm_set1_pd(0.000016009278224355026701);
 862     const __m128d  FD4      = _mm_set1_pd(0.00051055686934806966046);
 863     const __m128d  FD3      = _mm_set1_pd(0.0081803507497974289008);
 864     const __m128d  FD2      = _mm_set1_pd(0.077181146026670287235);
 865     const __m128d  FD1      = _mm_set1_pd(0.41543303143712535988);
 866     const __m128d  FD0      = _mm_set1_pd(1.0);
 867
 868     __m128d z4;
 869     __m128d polyFN0,polyFN1,polyFD0,polyFD1;
 870
 871     z4             = _mm_mul_pd(z2,z2);
 872
 873     polyFD1        = _mm_mul_pd(FD5,z4);
 874     polyFD0        = _mm_mul_pd(FD4,z4);
 875     polyFD1        = _mm_add_pd(polyFD1,FD3);
 876     polyFD0        = _mm_add_pd(polyFD0,FD2);
 877     polyFD1        = _mm_mul_pd(polyFD1,z4);
 878     polyFD0        = _mm_mul_pd(polyFD0,z4);
 879     polyFD1        = _mm_add_pd(polyFD1,FD1);
 880     polyFD0        = _mm_add_pd(polyFD0,FD0);
 881     polyFD1        = _mm_mul_pd(polyFD1,z2);
 882     polyFD0        = _mm_add_pd(polyFD0,polyFD1);
 883
 884     polyFD0        = gmx_mm_inv_pd(polyFD0);
 885
 886     polyFN0        = _mm_mul_pd(FN10,z4);
 887     polyFN1        = _mm_mul_pd(FN9,z4);
 888     polyFN0        = _mm_add_pd(polyFN0,FN8);
 889     polyFN1        = _mm_add_pd(polyFN1,FN7);
 890     polyFN0        = _mm_mul_pd(polyFN0,z4);
 891     polyFN1        = _mm_mul_pd(polyFN1,z4);
 892     polyFN0        = _mm_add_pd(polyFN0,FN6);
 893     polyFN1        = _mm_add_pd(polyFN1,FN5);
 894     polyFN0        = _mm_mul_pd(polyFN0,z4);
 895     polyFN1        = _mm_mul_pd(polyFN1,z4);
 896     polyFN0        = _mm_add_pd(polyFN0,FN4);
 897     polyFN1        = _mm_add_pd(polyFN1,FN3);
 898     polyFN0        = _mm_mul_pd(polyFN0,z4);
 899     polyFN1        = _mm_mul_pd(polyFN1,z4);
 900     polyFN0        = _mm_add_pd(polyFN0,FN2);
 901     polyFN1        = _mm_add_pd(polyFN1,FN1);
 902     polyFN0        = _mm_mul_pd(polyFN0,z4);
 903     polyFN1        = _mm_mul_pd(polyFN1,z2);
 904     polyFN0        = _mm_add_pd(polyFN0,FN0);
 905     polyFN0        = _mm_add_pd(polyFN0,polyFN1);
 906
 907     return   _mm_mul_pd(polyFN0,polyFD0);
 908 }
 909
 910
 911
 912
 913 /* Calculate the potential correction due to PME analytically.
 914  *
 915  * See gmx_mm256_pmecorrF_ps() for details about the approximation.
 916  *
 917  * This routine calculates Erf(z)/z, although you should provide z^2
 918  * as the input argument.
 919  *
 920  * Here's how it should be used:
 921  *
 922  * 1. Calculate r^2.
 923  * 2. Multiply by beta^2, so you get z^2=beta^2*r^2.
 924  * 3. Evaluate this routine with z^2 as the argument.
 925  * 4. The return value is the expression:
 926  *
 927  *
 928  *        erf(z)
 929  *       --------
 930  *          z
 931  *
 932  * 5. Multiply the entire expression by beta and switching back to r (z=r*beta):
 933  *
 934  *       erf(r*beta)
 935  *       -----------
 936  *           r
 937  *
 938  * 6. Add the result to 1/r, multiply by the product of the charges,
 939  *    and you have your potential.
 940  *
 941  */
 942 __m128d
 943 gmx_mm_pmecorrV_pd(__m256d z2)
 944 {
 945     const __m128d  VN9      = _mm_set1_pd(-9.3723776169321855475e-13);
 946     const __m128d  VN8      = _mm_set1_pd(1.2280156762674215741e-10);
 947     const __m128d  VN7      = _mm_set1_pd(-7.3562157912251309487e-9);
 948     const __m128d  VN6      = _mm_set1_pd(2.6215886208032517509e-7);
 949     const __m128d  VN5      = _mm_set1_pd(-4.9532491651265819499e-6);
 950     const __m128d  VN4      = _mm_set1_pd(0.00025907400778966060389);
 951     const __m128d  VN3      = _mm_set1_pd(0.0010585044856156469792);
 952     const __m128d  VN2      = _mm_set1_pd(0.045247661136833092885);
 953     const __m128d  VN1      = _mm_set1_pd(0.11643931522926034421);
 954     const __m128d  VN0      = _mm_set1_pd(1.1283791671726767970);
 955
 956     const __m128d  VD5      = _mm_set1_pd(0.000021784709867336150342);
 957     const __m128d  VD4      = _mm_set1_pd(0.00064293662010911388448);
 958     const __m128d  VD3      = _mm_set1_pd(0.0096311444822588683504);
 959     const __m128d  VD2      = _mm_set1_pd(0.085608012351550627051);
 960     const __m128d  VD1      = _mm_set1_pd(0.43652499166614811084);
 961     const __m128d  VD0      = _mm_set1_pd(1.0);
 962
 963     __m128d z4;
 964     __m128d polyVN0,polyVN1,polyVD0,polyVD1;
 965
 966     z4             = _mm_mul_pd(z2,z2);
 967
 968     polyVD1        = _mm_mul_pd(VD5,z4);
 969     polyVD0        = _mm_mul_pd(VD4,z4);
 970     polyVD1        = _mm_add_pd(polyVD1,VD3);
 971     polyVD0        = _mm_add_pd(polyVD0,VD2);
 972     polyVD1        = _mm_mul_pd(polyVD1,z4);
 973     polyVD0        = _mm_mul_pd(polyVD0,z4);
 974     polyVD1        = _mm_add_pd(polyVD1,VD1);
 975     polyVD0        = _mm_add_pd(polyVD0,VD0);
 976     polyVD1        = _mm_mul_pd(polyVD1,z2);
 977     polyVD0        = _mm_add_pd(polyVD0,polyVD1);
 978
 979     polyVD0        = gmx_mm_inv_pd(polyVD0);
 980
 981     polyVN1        = _mm_mul_pd(VN9,z4);
 982     polyVN0        = _mm_mul_pd(VN8,z4);
 983     polyVN1        = _mm_add_pd(polyVN1,VN7);
 984     polyVN0        = _mm_add_pd(polyVN0,VN6);
 985     polyVN1        = _mm_mul_pd(polyVN1,z4);
 986     polyVN0        = _mm_mul_pd(polyVN0,z4);
 987     polyVN1        = _mm_add_pd(polyVN1,VN5);
 988     polyVN0        = _mm_add_pd(polyVN0,VN4);
 989     polyVN1        = _mm_mul_pd(polyVN1,z4);
 990     polyVN0        = _mm_mul_pd(polyVN0,z4);
 991     polyVN1        = _mm_add_pd(polyVN1,VN3);
 992     polyVN0        = _mm_add_pd(polyVN0,VN2);
 993     polyVN1        = _mm_mul_pd(polyVN1,z4);
 994     polyVN0        = _mm_mul_pd(polyVN0,z4);
 995     polyVN1        = _mm_add_pd(polyVN1,VN1);
 996     polyVN0        = _mm_add_pd(polyVN0,VN0);
 997     polyVN1        = _mm_mul_pd(polyVN1,z2);
 998     polyVN0        = _mm_add_pd(polyVN0,polyVN1);
 999
1000     return   _mm_mul_pd(polyVN0,polyVD0);
1001 }
1002
1003
1004
1005 static int
1006 gmx_mm_sincos_pd(__m128d x,
1007                  __m128d *sinval,
1008                  __m128d *cosval)
1009 {
1010 #ifdef _MSC_VER
1011     __declspec(align(16))
1012     const double sintable[34] =
1013     {
1014         1.00000000000000000e+00 , 0.00000000000000000e+00 ,
1015         9.95184726672196929e-01 , 9.80171403295606036e-02 ,
1016         9.80785280403230431e-01 , 1.95090322016128248e-01 ,
1017         9.56940335732208824e-01 , 2.90284677254462331e-01 ,
1018         9.23879532511286738e-01 , 3.82683432365089782e-01 ,
1019         8.81921264348355050e-01 , 4.71396736825997642e-01 ,
1020         8.31469612302545236e-01 , 5.55570233019602178e-01 ,
1021         7.73010453362736993e-01 , 6.34393284163645488e-01 ,
1022         7.07106781186547573e-01 , 7.07106781186547462e-01 ,
1023         6.34393284163645599e-01 , 7.73010453362736882e-01 ,
1024         5.55570233019602289e-01 , 8.31469612302545125e-01 ,
1025         4.71396736825997809e-01 , 8.81921264348354939e-01 ,
1026         3.82683432365089837e-01 , 9.23879532511286738e-01 ,
1027         2.90284677254462276e-01 , 9.56940335732208935e-01 ,
1028         1.95090322016128304e-01 , 9.80785280403230431e-01 ,
1029         9.80171403295607702e-02 , 9.95184726672196818e-01 ,
1030         0.0 , 1.00000000000000000e+00
1031     };
1032 #else
1033     const __m128d sintable[17] =
1034     {
1035         _mm_set_pd( 0.0 , 1.0 ),
1036         _mm_set_pd( sin(  1.0 * (M_PI/2.0) / 16.0) , cos(  1.0 * (M_PI/2.0) / 16.0) ),
1037         _mm_set_pd( sin(  2.0 * (M_PI/2.0) / 16.0) , cos(  2.0 * (M_PI/2.0) / 16.0) ),
1038         _mm_set_pd( sin(  3.0 * (M_PI/2.0) / 16.0) , cos(  3.0 * (M_PI/2.0) / 16.0) ),
1039         _mm_set_pd( sin(  4.0 * (M_PI/2.0) / 16.0) , cos(  4.0 * (M_PI/2.0) / 16.0) ),
1040         _mm_set_pd( sin(  5.0 * (M_PI/2.0) / 16.0) , cos(  5.0 * (M_PI/2.0) / 16.0) ),
1041         _mm_set_pd( sin(  6.0 * (M_PI/2.0) / 16.0) , cos(  6.0 * (M_PI/2.0) / 16.0) ),
1042         _mm_set_pd( sin(  7.0 * (M_PI/2.0) / 16.0) , cos(  7.0 * (M_PI/2.0) / 16.0) ),
1043         _mm_set_pd( sin(  8.0 * (M_PI/2.0) / 16.0) , cos(  8.0 * (M_PI/2.0) / 16.0) ),
1044         _mm_set_pd( sin(  9.0 * (M_PI/2.0) / 16.0) , cos(  9.0 * (M_PI/2.0) / 16.0) ),
1045         _mm_set_pd( sin( 10.0 * (M_PI/2.0) / 16.0) , cos( 10.0 * (M_PI/2.0) / 16.0) ),
1046         _mm_set_pd( sin( 11.0 * (M_PI/2.0) / 16.0) , cos( 11.0 * (M_PI/2.0) / 16.0) ),
1047         _mm_set_pd( sin( 12.0 * (M_PI/2.0) / 16.0) , cos( 12.0 * (M_PI/2.0) / 16.0) ),
1048         _mm_set_pd( sin( 13.0 * (M_PI/2.0) / 16.0) , cos( 13.0 * (M_PI/2.0) / 16.0) ),
1049         _mm_set_pd( sin( 14.0 * (M_PI/2.0) / 16.0) , cos( 14.0 * (M_PI/2.0) / 16.0) ),
1050         _mm_set_pd( sin( 15.0 * (M_PI/2.0) / 16.0) , cos( 15.0 * (M_PI/2.0) / 16.0) ),
1051         _mm_set_pd(  1.0 , 0.0 )
1052     };
1053 #endif
1054
1055     const __m128d signmask    = gmx_mm_castsi128_pd( _mm_set_epi32(0x7FFFFFFF,0xFFFFFFFF,0x7FFFFFFF,0xFFFFFFFF) );
1056     const __m128i signbit_epi32  = _mm_set1_epi32(0x80000000);
1057
1058     const __m128d tabscale      = _mm_set1_pd(32.0/M_PI);
1059     const __m128d invtabscale0  = _mm_set1_pd(9.81747508049011230469e-02);
1060     const __m128d invtabscale1  = _mm_set1_pd(1.96197799156550576057e-08);
1061     const __m128i ione          = _mm_set1_epi32(1);
1062     const __m128i i32           = _mm_set1_epi32(32);
1063     const __m128i i16           = _mm_set1_epi32(16);
1064     const __m128i tabmask       = _mm_set1_epi32(0x3F);
1065     const __m128d sinP7         = _mm_set1_pd(-1.0/5040.0);
1066     const __m128d sinP5         = _mm_set1_pd(1.0/120.0);
1067     const __m128d sinP3         = _mm_set1_pd(-1.0/6.0);
1068     const __m128d sinP1         = _mm_set1_pd(1.0);
1069
1070     const __m128d cosP6         = _mm_set1_pd(-1.0/720.0);
1071     const __m128d cosP4         = _mm_set1_pd(1.0/24.0);
1072     const __m128d cosP2         = _mm_set1_pd(-1.0/2.0);
1073     const __m128d cosP0         = _mm_set1_pd(1.0);
1074
1075     __m128d scalex;
1076     __m128i tabidx,corridx;
1077     __m128d xabs,z,z2,polySin,polyCos;
1078     __m128d xpoint;
1079     __m128d ypoint0,ypoint1;
1080
1081     __m128d sinpoint,cospoint;
1082     __m128d xsign,ssign,csign;
1083     __m128i imask,sswapsign,cswapsign;
1084     __m128d minusone;
1085
1086     xsign    = _mm_andnot_pd(signmask,x);
1087     xabs     = _mm_and_pd(x,signmask);
1088
1089     scalex   = _mm_mul_pd(tabscale,xabs);
1090     tabidx   = _mm_cvtpd_epi32(scalex);
1091
1092     xpoint   = _mm_cvtepi32_pd(tabidx);
1093
1094     /* Extended precision arithmetics */
1095     z        = _mm_sub_pd(xabs,_mm_mul_pd(invtabscale0,xpoint));
1096     z        = _mm_sub_pd(z,_mm_mul_pd(invtabscale1,xpoint));
1097
1098     /* Range reduction to 0..2*Pi */
1099     tabidx   = _mm_and_si128(tabidx,tabmask);
1100
1101     /* tabidx is now in range [0,..,64] */
1102     imask     = _mm_cmpgt_epi32(tabidx,i32);
1103     sswapsign = imask;
1104     cswapsign = imask;
1105     corridx   = _mm_and_si128(imask,i32);
1106     tabidx    = _mm_sub_epi32(tabidx,corridx);
1107
1108     /* tabidx is now in range [0..32] */
1109     imask     = _mm_cmpgt_epi32(tabidx,i16);
1110     cswapsign = _mm_xor_si128(cswapsign,imask);
1111     corridx   = _mm_sub_epi32(i32,tabidx);
1112     tabidx    = _mm_or_si128( _mm_and_si128(imask,corridx), _mm_andnot_si128(imask,tabidx) );
1113     /* tabidx is now in range [0..16] */
1114     ssign     = _mm_cvtepi32_pd( _mm_or_si128( sswapsign , ione ) );
1115     csign     = _mm_cvtepi32_pd( _mm_or_si128( cswapsign , ione ) );
1116
1117 #ifdef _MSC_VER
1118     ypoint0  = _mm_load_pd(sintable + 2*gmx_mm_extract_epi32(tabidx,0));
1119     ypoint1  = _mm_load_pd(sintable + 2*gmx_mm_extract_epi32(tabidx,1));
1120 #else
1121     ypoint0  = sintable[gmx_mm_extract_epi32(tabidx,0)];
1122     ypoint1  = sintable[gmx_mm_extract_epi32(tabidx,1)];
1123 #endif
1124     sinpoint = _mm_unpackhi_pd(ypoint0,ypoint1);
1125     cospoint = _mm_unpacklo_pd(ypoint0,ypoint1);
1126
1127     sinpoint = _mm_mul_pd(sinpoint,ssign);
1128     cospoint = _mm_mul_pd(cospoint,csign);
1129
1130     z2       = _mm_mul_pd(z,z);
1131
1132     polySin  = _mm_mul_pd(sinP7,z2);
1133     polySin  = _mm_add_pd(polySin,sinP5);
1134     polySin  = _mm_mul_pd(polySin,z2);
1135     polySin  = _mm_add_pd(polySin,sinP3);
1136     polySin  = _mm_mul_pd(polySin,z2);
1137     polySin  = _mm_add_pd(polySin,sinP1);
1138     polySin  = _mm_mul_pd(polySin,z);
1139
1140     polyCos  = _mm_mul_pd(cosP6,z2);
1141     polyCos  = _mm_add_pd(polyCos,cosP4);
1142     polyCos  = _mm_mul_pd(polyCos,z2);
1143     polyCos  = _mm_add_pd(polyCos,cosP2);
1144     polyCos  = _mm_mul_pd(polyCos,z2);
1145     polyCos  = _mm_add_pd(polyCos,cosP0);
1146
1147     *sinval  = _mm_xor_pd(_mm_add_pd( _mm_mul_pd(sinpoint,polyCos) , _mm_mul_pd(cospoint,polySin) ),xsign);
1148     *cosval  = _mm_sub_pd( _mm_mul_pd(cospoint,polyCos) , _mm_mul_pd(sinpoint,polySin) );
1149
1150     return 0;
1151 }
1152
1153 /*
1154  * IMPORTANT: Do NOT call both sin & cos if you need both results, since each of them
1155  * will then call the sincos() routine and waste a factor 2 in performance!
1156  */
1157 static __m128d
1158 gmx_mm_sin_pd(__m128d x)
1159 {
1160     __m128d s,c;
1161     gmx_mm_sincos_pd(x,&s,&c);
1162     return s;
1163 }
1164
1165 /*
1166  * IMPORTANT: Do NOT call both sin & cos if you need both results, since each of them
1167  * will then call the sincos() routine and waste a factor 2 in performance!
1168  */
1169 static __m128d
1170 gmx_mm_cos_pd(__m128d x)
1171 {
1172     __m128d s,c;
1173     gmx_mm_sincos_pd(x,&s,&c);
1174     return c;
1175 }
1176
1177
1178
1179 static __m128d
1180 gmx_mm_tan_pd(__m128d x)
1181 {
1182     __m128d sinval,cosval;
1183     __m128d tanval;
1184
1185     gmx_mm_sincos_pd(x,&sinval,&cosval);
1186
1187     tanval = _mm_mul_pd(sinval,gmx_mm_inv_pd(cosval));
1188
1189     return tanval;
1190 }
1191
1192
1193
1194 static __m128d
1195 gmx_mm_asin_pd(__m128d x)
1196 {
1197     /* Same algorithm as cephes library */
1198     const __m128d signmask  = gmx_mm_castsi128_pd( _mm_set_epi32(0x7FFFFFFF,0xFFFFFFFF,0x7FFFFFFF,0xFFFFFFFF) );
1199     const __m128d limit1    = _mm_set1_pd(0.625);
1200     const __m128d limit2    = _mm_set1_pd(1e-8);
1201     const __m128d one       = _mm_set1_pd(1.0);
1202     const __m128d halfpi    = _mm_set1_pd(M_PI/2.0);
1203     const __m128d quarterpi = _mm_set1_pd(M_PI/4.0);
1204     const __m128d morebits  = _mm_set1_pd(6.123233995736765886130e-17);
1205
1206     const __m128d P5        = _mm_set1_pd(4.253011369004428248960e-3);
1207     const __m128d P4        = _mm_set1_pd(-6.019598008014123785661e-1);
1208     const __m128d P3        = _mm_set1_pd(5.444622390564711410273e0);
1209     const __m128d P2        = _mm_set1_pd(-1.626247967210700244449e1);
1210     const __m128d P1        = _mm_set1_pd(1.956261983317594739197e1);
1211     const __m128d P0        = _mm_set1_pd(-8.198089802484824371615e0);
1212
1213     const __m128d Q4        = _mm_set1_pd(-1.474091372988853791896e1);
1214     const __m128d Q3        = _mm_set1_pd(7.049610280856842141659e1);
1215     const __m128d Q2        = _mm_set1_pd(-1.471791292232726029859e2);
1216     const __m128d Q1        = _mm_set1_pd(1.395105614657485689735e2);
1217     const __m128d Q0        = _mm_set1_pd(-4.918853881490881290097e1);
1218
1219     const __m128d R4        = _mm_set1_pd(2.967721961301243206100e-3);
1220     const __m128d R3        = _mm_set1_pd(-5.634242780008963776856e-1);
1221     const __m128d R2        = _mm_set1_pd(6.968710824104713396794e0);
1222     const __m128d R1        = _mm_set1_pd(-2.556901049652824852289e1);
1223     const __m128d R0        = _mm_set1_pd(2.853665548261061424989e1);
1224
1225     const __m128d S3        = _mm_set1_pd(-2.194779531642920639778e1);
1226     const __m128d S2        = _mm_set1_pd(1.470656354026814941758e2);
1227     const __m128d S1        = _mm_set1_pd(-3.838770957603691357202e2);
1228     const __m128d S0        = _mm_set1_pd(3.424398657913078477438e2);
1229
1230     __m128d sign;
1231     __m128d mask;
1232     __m128d xabs;
1233     __m128d zz,ww,z,q,w,y,zz2,ww2;
1234     __m128d PA,PB;
1235     __m128d QA,QB;
1236     __m128d RA,RB;
1237     __m128d SA,SB;
1238     __m128d nom,denom;
1239
1240     sign  = _mm_andnot_pd(signmask,x);
1241     xabs  = _mm_and_pd(x,signmask);
1242
1243     mask  = _mm_cmpgt_pd(xabs,limit1);
1244
1245     zz    = _mm_sub_pd(one,xabs);
1246     ww    = _mm_mul_pd(xabs,xabs);
1247     zz2   = _mm_mul_pd(zz,zz);
1248     ww2   = _mm_mul_pd(ww,ww);
1249
1250     /* R */
1251     RA    = _mm_mul_pd(R4,zz2);
1252     RB    = _mm_mul_pd(R3,zz2);
1253     RA    = _mm_add_pd(RA,R2);
1254     RB    = _mm_add_pd(RB,R1);
1255     RA    = _mm_mul_pd(RA,zz2);
1256     RB    = _mm_mul_pd(RB,zz);
1257     RA    = _mm_add_pd(RA,R0);
1258     RA    = _mm_add_pd(RA,RB);
1259
1260     /* S, SA = zz2 */
1261     SB    = _mm_mul_pd(S3,zz2);
1262     SA    = _mm_add_pd(zz2,S2);
1263     SB    = _mm_add_pd(SB,S1);
1264     SA    = _mm_mul_pd(SA,zz2);
1265     SB    = _mm_mul_pd(SB,zz);
1266     SA    = _mm_add_pd(SA,S0);
1267     SA    = _mm_add_pd(SA,SB);
1268
1269     /* P */
1270     PA    = _mm_mul_pd(P5,ww2);
1271     PB    = _mm_mul_pd(P4,ww2);
1272     PA    = _mm_add_pd(PA,P3);
1273     PB    = _mm_add_pd(PB,P2);
1274     PA    = _mm_mul_pd(PA,ww2);
1275     PB    = _mm_mul_pd(PB,ww2);
1276     PA    = _mm_add_pd(PA,P1);
1277     PB    = _mm_add_pd(PB,P0);
1278     PA    = _mm_mul_pd(PA,ww);
1279     PA    = _mm_add_pd(PA,PB);
1280
1281     /* Q, QA = ww2 */
1282     QB    = _mm_mul_pd(Q4,ww2);
1283     QA    = _mm_add_pd(ww2,Q3);
1284     QB    = _mm_add_pd(QB,Q2);
1285     QA    = _mm_mul_pd(QA,ww2);
1286     QB    = _mm_mul_pd(QB,ww2);
1287     QA    = _mm_add_pd(QA,Q1);
1288     QB    = _mm_add_pd(QB,Q0);
1289     QA    = _mm_mul_pd(QA,ww);
1290     QA    = _mm_add_pd(QA,QB);
1291
1292     RA    = _mm_mul_pd(RA,zz);
1293     PA    = _mm_mul_pd(PA,ww);
1294
1295     nom   = _mm_or_pd( _mm_andnot_pd(mask,PA),_mm_and_pd(mask,RA) );
1296     denom = _mm_or_pd( _mm_andnot_pd(mask,QA),_mm_and_pd(mask,SA) );
1297
1298     q     = _mm_mul_pd( nom, gmx_mm_inv_pd(denom) );
1299
1300     zz    = _mm_add_pd(zz,zz);
1301     zz    = gmx_mm_sqrt_pd(zz);
1302     z     = _mm_sub_pd(quarterpi,zz);
1303     zz    = _mm_mul_pd(zz,q);
1304     zz    = _mm_sub_pd(zz,morebits);
1305     z     = _mm_sub_pd(z,zz);
1306     z     = _mm_add_pd(z,quarterpi);
1307
1308     w     = _mm_mul_pd(xabs,q);
1309     w     = _mm_add_pd(w,xabs);
1310
1311     z     = _mm_or_pd( _mm_andnot_pd(mask,w),_mm_and_pd(mask,z) );
1312
1313     mask  = _mm_cmpgt_pd(xabs,limit2);
1314     z     = _mm_or_pd( _mm_andnot_pd(mask,xabs),_mm_and_pd(mask,z) );
1315
1316     z = _mm_xor_pd(z,sign);
1317
1318     return z;
1319 }
1320
1321
1322 static __m128d
1323 gmx_mm_acos_pd(__m128d x)
1324 {
1325     const __m128d signmask  = gmx_mm_castsi128_pd( _mm_set_epi32(0x7FFFFFFF,0xFFFFFFFF,0x7FFFFFFF,0xFFFFFFFF) );
1326     const __m128d one        = _mm_set1_pd(1.0);
1327     const __m128d half       = _mm_set1_pd(0.5);
1328     const __m128d pi         = _mm_set1_pd(M_PI);
1329     const __m128d quarterpi0 = _mm_set1_pd(7.85398163397448309616e-1);
1330     const __m128d quarterpi1 = _mm_set1_pd(6.123233995736765886130e-17);
1331
1332
1333     __m128d mask1;
1334
1335     __m128d z,z1,z2;
1336
1337     mask1 = _mm_cmpgt_pd(x,half);
1338     z1    = _mm_mul_pd(half,_mm_sub_pd(one,x));
1339     z1    = gmx_mm_sqrt_pd(z1);
1340     z     = _mm_or_pd( _mm_andnot_pd(mask1,x),_mm_and_pd(mask1,z1) );
1341
1342     z     = gmx_mm_asin_pd(z);
1343
1344     z1    = _mm_add_pd(z,z);
1345
1346     z2    = _mm_sub_pd(quarterpi0,z);
1347     z2    = _mm_add_pd(z2,quarterpi1);
1348     z2    = _mm_add_pd(z2,quarterpi0);
1349
1350     z     = _mm_or_pd(_mm_andnot_pd(mask1,z2),_mm_and_pd(mask1,z1));
1351
1352     return z;
1353 }
1354
1355 static __m128d
1356 gmx_mm_atan_pd(__m128d x)
1357 {
1358     /* Same algorithm as cephes library */
1359     const __m128d signmask  = gmx_mm_castsi128_pd( _mm_set_epi32(0x7FFFFFFF,0xFFFFFFFF,0x7FFFFFFF,0xFFFFFFFF) );
1360     const __m128d limit1    = _mm_set1_pd(0.66);
1361     const __m128d limit2    = _mm_set1_pd(2.41421356237309504880);
1362     const __m128d quarterpi = _mm_set1_pd(M_PI/4.0);
1363     const __m128d halfpi    = _mm_set1_pd(M_PI/2.0);
1364     const __m128d mone      = _mm_set1_pd(-1.0);
1365     const __m128d morebits1 = _mm_set1_pd(0.5*6.123233995736765886130E-17);
1366     const __m128d morebits2 = _mm_set1_pd(6.123233995736765886130E-17);
1367
1368     const __m128d P4        = _mm_set1_pd(-8.750608600031904122785E-1);
1369     const __m128d P3        = _mm_set1_pd(-1.615753718733365076637E1);
1370     const __m128d P2        = _mm_set1_pd(-7.500855792314704667340E1);
1371     const __m128d P1        = _mm_set1_pd(-1.228866684490136173410E2);
1372     const __m128d P0        = _mm_set1_pd(-6.485021904942025371773E1);
1373
1374     const __m128d Q4        = _mm_set1_pd(2.485846490142306297962E1);
1375     const __m128d Q3        = _mm_set1_pd(1.650270098316988542046E2);
1376     const __m128d Q2        = _mm_set1_pd(4.328810604912902668951E2);
1377     const __m128d Q1        = _mm_set1_pd(4.853903996359136964868E2);
1378     const __m128d Q0        = _mm_set1_pd(1.945506571482613964425E2);
1379
1380     __m128d sign;
1381     __m128d mask1,mask2;
1382     __m128d y,t1,t2;
1383     __m128d z,z2;
1384     __m128d P_A,P_B,Q_A,Q_B;
1385
1386     sign   = _mm_andnot_pd(signmask,x);
1387     x      = _mm_and_pd(x,signmask);
1388
1389     mask1  = _mm_cmpgt_pd(x,limit1);
1390     mask2  = _mm_cmpgt_pd(x,limit2);
1391
1392     t1     = _mm_mul_pd(_mm_add_pd(x,mone),gmx_mm_inv_pd(_mm_sub_pd(x,mone)));
1393     t2     = _mm_mul_pd(mone,gmx_mm_inv_pd(x));
1394
1395     y      = _mm_and_pd(mask1,quarterpi);
1396     y      = _mm_or_pd( _mm_and_pd(mask2,halfpi) , _mm_andnot_pd(mask2,y) );
1397
1398     x      = _mm_or_pd( _mm_and_pd(mask1,t1) , _mm_andnot_pd(mask1,x) );
1399     x      = _mm_or_pd( _mm_and_pd(mask2,t2) , _mm_andnot_pd(mask2,x) );
1400
1401     z      = _mm_mul_pd(x,x);
1402     z2     = _mm_mul_pd(z,z);
1403
1404     P_A    = _mm_mul_pd(P4,z2);
1405     P_B    = _mm_mul_pd(P3,z2);
1406     P_A    = _mm_add_pd(P_A,P2);
1407     P_B    = _mm_add_pd(P_B,P1);
1408     P_A    = _mm_mul_pd(P_A,z2);
1409     P_B    = _mm_mul_pd(P_B,z);
1410     P_A    = _mm_add_pd(P_A,P0);
1411     P_A    = _mm_add_pd(P_A,P_B);
1412
1413     /* Q_A = z2 */
1414     Q_B    = _mm_mul_pd(Q4,z2);
1415     Q_A    = _mm_add_pd(z2,Q3);
1416     Q_B    = _mm_add_pd(Q_B,Q2);
1417     Q_A    = _mm_mul_pd(Q_A,z2);
1418     Q_B    = _mm_mul_pd(Q_B,z2);
1419     Q_A    = _mm_add_pd(Q_A,Q1);
1420     Q_B    = _mm_add_pd(Q_B,Q0);
1421     Q_A    = _mm_mul_pd(Q_A,z);
1422     Q_A    = _mm_add_pd(Q_A,Q_B);
1423
1424     z      = _mm_mul_pd(z,P_A);
1425     z      = _mm_mul_pd(z,gmx_mm_inv_pd(Q_A));
1426     z      = _mm_mul_pd(z,x);
1427     z      = _mm_add_pd(z,x);
1428
1429     t1     = _mm_and_pd(mask1,morebits1);
1430     t1     = _mm_or_pd( _mm_and_pd(mask2,morebits2) , _mm_andnot_pd(mask2,t1) );
1431
1432     z      = _mm_add_pd(z,t1);
1433     y      = _mm_add_pd(y,z);
1434
1435     y      = _mm_xor_pd(y,sign);
1436
1437     return y;
1438 }
1439
1440
1441 static __m128d
1442 gmx_mm_atan2_pd(__m128d y, __m128d x)
1443 {
1444     const __m128d pi          = _mm_set1_pd(M_PI);
1445     const __m128d minuspi     = _mm_set1_pd(-M_PI);
1446     const __m128d halfpi      = _mm_set1_pd(M_PI/2.0);
1447     const __m128d minushalfpi = _mm_set1_pd(-M_PI/2.0);
1448
1449     __m128d z,z1,z3,z4;
1450     __m128d w;
1451     __m128d maskx_lt,maskx_eq;
1452     __m128d masky_lt,masky_eq;
1453     __m128d mask1,mask2,mask3,mask4,maskall;
1454
1455     maskx_lt  = _mm_cmplt_pd(x,_mm_setzero_pd());
1456     masky_lt  = _mm_cmplt_pd(y,_mm_setzero_pd());
1457     maskx_eq  = _mm_cmpeq_pd(x,_mm_setzero_pd());
1458     masky_eq  = _mm_cmpeq_pd(y,_mm_setzero_pd());
1459
1460     z         = _mm_mul_pd(y,gmx_mm_inv_pd(x));
1461     z         = gmx_mm_atan_pd(z);
1462
1463     mask1     = _mm_and_pd(maskx_eq,masky_lt);
1464     mask2     = _mm_andnot_pd(maskx_lt,masky_eq);
1465     mask3     = _mm_andnot_pd( _mm_or_pd(masky_lt,masky_eq) , maskx_eq);
1466     mask4     = _mm_and_pd(masky_eq,maskx_lt);
1467
1468     maskall   = _mm_or_pd( _mm_or_pd(mask1,mask2), _mm_or_pd(mask3,mask4) );
1469
1470     z         = _mm_andnot_pd(maskall,z);
1471     z1        = _mm_and_pd(mask1,minushalfpi);
1472     z3        = _mm_and_pd(mask3,halfpi);
1473     z4        = _mm_and_pd(mask4,pi);
1474
1475     z         = _mm_or_pd( _mm_or_pd(z,z1), _mm_or_pd(z3,z4) );
1476
1477     w         = _mm_or_pd(_mm_andnot_pd(masky_lt,pi),_mm_and_pd(masky_lt,minuspi));
1478     w         = _mm_and_pd(w,maskx_lt);
1479
1480     w         = _mm_andnot_pd(maskall,w);
1481
1482     z         = _mm_add_pd(z,w);
1483
1484     return z;
1485 }
1486
1487 #endif /*_gmx_math_x86_sse2_double_h_ */