return 3; /* Unexpected EOF */
}
+// Normalization constant for one gaussian component
+// 1/sqrt(Integral((Y(lm)*(r^n)*exp(-a*r*r))^2, for all r = (x, y, z)))
+// where Y(lm) is a spherical harmonic function, r^n is an "additional exponent"
+// required in expanded Molden file generated by JANPA, and a is the exponent
+// of the gaussian component.
+// The function Y(lm) is assumed so that its norm equals sqrt(4*pi/(2l+1))
+// for each m in [-l..l].
+static double
+sGaussianNormalizationConstant(int l, double a, int n)
+{
+ return 1.0/(sqrt(4 * PI / (2 * l + 1.0)) * sqrt(tgamma(l + n + 1.5) / (2.0 * pow(2.0 * a, l + n + 1.5))));
+}
+
static int
sSetupGaussianCoefficients(BasisSet *bset)
{
ShellInfo *sp;
PrimInfo *pp;
- int i, j, k;
+ int i, j, k, n;
Double *dp, d;
/* Cache the contraction coefficients for efficient calculation */
dp = bset->cns;
for (i = 0, sp = bset->shells; i < bset->nshells; i++, sp++) {
for (j = 0, pp = bset->priminfos + sp->p_idx; j < sp->nprim; j++, pp++) {
+ n = sp->add_exp;
switch (sp->sym) {
case kGTOType_S:
+ // GNC(0,a,n) * r^n * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(0, pp->A, n);
+ *dp++ = d;
+ //{ printf("type_S: %g %g\n", d, pp->C * pow(pp->A, 0.75) * 0.71270547); }
// (8 alpha^3/pi^3)^0.25 exp(-alpha r^2)
- *dp++ = pp->C * pow(pp->A, 0.75) * 0.71270547;
+ //*dp++ = pp->C * pow(pp->A, 0.75) * 0.71270547;
break;
case kGTOType_P:
- // (128 alpha^5/pi^3)^0.25 [x|y|z]exp(-alpha r^2)
- d = pp->C * pow(pp->A, 1.25) * 1.425410941;
+ // GNC(1,a,n) * [x|y|z] * r^n * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(1, pp->A, n);
+ //{ printf("type_P: %g %g\n", d, pp->C * pow(pp->A, 1.25) * 1.425410941); }
+ // (128 alpha^5/pi^3)^0.25 [x|y|z]exp(-alpha r^2)
+ // d = pp->C * pow(pp->A, 1.25) * 1.425410941;
*dp++ = d;
*dp++ = d;
*dp++ = d;
break;
case kGTOType_SP:
- *dp++ = pp->C * pow(pp->A, 0.75) * 0.71270547;
- d = pp->Csp * pow(pp->A, 1.25) * 1.425410941;
+ // GNC(0,a,n) * r^n * exp(-a*r^2)
+ *dp++ = d = pp->C * sGaussianNormalizationConstant(0, pp->A, n);
+ //{ printf("type_SP(s): %g %g\n", d, pp->C * pow(pp->A, 0.75) * 0.71270547); }
+ // GNC(1,a,n) * [x|y|z] * r^n * exp(-a*r^2)
+ d = pp->Csp * sGaussianNormalizationConstant(1, pp->A, n);
+ //{ printf("type_SP(p): %g %g\n", d, pp->Csp * pow(pp->A, 1.25) * 1.425410941); }
+ //*dp++ = pp->C * pow(pp->A, 0.75) * 0.71270547;
+ //d = pp->Csp * pow(pp->A, 1.25) * 1.425410941;
*dp++ = d;
*dp++ = d;
*dp++ = d;
break;
case kGTOType_D:
+ // GNC(2,a,n) * [xx|yy|zz] * r^n * exp(-a*r^2)
+ // GNC(2,a,n) * sqrt(3) * [xy|yz|zx] * r^n * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(2, pp->A, n);
+ //{ printf("type_D[0-2]: %g %g\n", d, pp->C * pow(pp->A, 1.75) * 1.645922781); }
+ //{ printf("type_D[3-5]: %g %g\n", d * sqrt(3), pp->C * pow(pp->A, 1.75) * 2.850821881); }
+ dp[0] = dp[1] = dp[2] = d;
+ dp[3] = dp[4] = dp[5] = d * sqrt(3);
// xx|yy|zz: (2048 alpha^7/9pi^3)^0.25 [xx|yy|zz]exp(-alpha r^2)
// xy|yz|zx: (2048 alpha^7/pi^3)^0.25 [xy|xz|yz]exp(-alpha r^2)
- d = pp->C * pow(pp->A, 1.75);
- dp[0] = dp[1] = dp[2] = d * 1.645922781;
- dp[3] = dp[4] = dp[5] = d * 2.850821881;
+ // d = pp->C * pow(pp->A, 1.75);
+ //dp[0] = dp[1] = dp[2] = d * 1.645922781;
+ //dp[3] = dp[4] = dp[5] = d * 2.850821881;
dp += 6;
break;
case kGTOType_D5:
+ // D(0): GNC(2,a,n) * (1/2) * (3zz-rr) * r^n * exp(-a*r^2)
+ // D(+1): GNC(2,a,n) * sqrt(3) * xz * r^n * exp(-a*r^2)
+ // D(-1): GNC(2,a,n) * sqrt(3) * yz * r^n * exp(-a*r^2)
+ // D(+2): GNC(2,a,n) * (sqrt(3)/2) * (xx-yy) * r^n * exp(-a*r^2)
+ // D(-2): GNC(2,a,n) * sqrt(3) * xy * r^n * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(2, pp->A, n);
+ //{ printf("type_D5[0]: %g %g\n", d * 0.5, pp->C * pow(pp->A, 1.75) * 0.822961390); }
+ //{ printf("type_D5[1,2,4]: %g %g\n", d * sqrt(3), pp->C * pow(pp->A, 1.75) * 2.850821881); }
+ //{ printf("type_D5[3]: %g %g\n", d * sqrt(3) * 0.5, pp->C * pow(pp->A, 1.75) * 1.425410941); }
+ dp[0] = d * 0.5;
+ dp[1] = dp[2] = dp[4] = d * sqrt(3);
+ dp[3] = d * sqrt(3) * 0.5;
// 3zz-rr: (128 alpha^7/9pi^3)^0.25 (3zz-rr)exp(-alpha r^2)
// xy|yz|zx: (2048 alpha^7/pi^3)^0.25 [xy|xz|yz]exp(-alpha r^2)
// xx-yy: (128 alpha^7/pi^3)^0.25 (xx-yy)exp(-alpha r^2)
- d = pp->C * pow(pp->A, 1.75);
- dp[0] = d * 0.822961390;
- dp[1] = dp[2] = dp[4] = d * 2.850821881;
- dp[3] = d * 1.425410941;
+ //d = pp->C * pow(pp->A, 1.75);
+ //dp[0] = d * 0.822961390;
+ //dp[1] = dp[2] = dp[4] = d * 2.850821881;
+ //dp[3] = d * 1.425410941;
dp += 5;
break;
- /* TODO: Support F/F7 and G/G9 type orbitals */
+ case kGTOType_F:
+ // GNC(3,a,n) * [xxx|yyy|zzz] * r^n * exp(-a*r^2)
+ // GNC(3,a,n) * sqrt(5) * [xyy|xxy|xxz|xzz|yzz|yyz] * r^n * exp(-a*r^2)
+ // GNC(3,a,n) * sqrt(15) * xyz * r^n * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(3, pp->A, n);
+ dp[0] = dp[1] = dp[2] = d;
+ dp[3] = dp[4] = dp[5] = dp[6] = dp[7] = dp[8] = d * sqrt(5);
+ dp[9] = d * sqrt(15);
+ dp += 10;
+ break;
+ case kGTOType_F7:
+ // F(0): GNC(3,a,n) * (1/2) * (5zzz-3zrr) * r^n * exp(-a*r^2)
+ // F(+1): GNC(3,a,n) * sqrt(3/8) * (5xzz-xrr) * r^n * exp(-a*r^2)
+ // F(-1): GNC(3,a,n) * sqrt(3/8) * (5yzz-yrr) * r^n * exp(-a*r^2)
+ // F(+2): GNC(3,a,n) * sqrt(15/4) * (xxz-yyz) * r^n * exp(-a*r^2)
+ // F(-2): GNC(3,a,n) * sqrt(15) * xyz * r^n * exp(-a*r^2)
+ // F(+3): GNC(3,a,n) * sqrt(5/8) * (xxx-3xyy) * r^n * exp(-a*r^2)
+ // F(-3): GNC(3,a,n) * sqrt(5/8) * (3xxy-yyy) * r^n * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(3, pp->A, n);
+ dp[0] = d * 0.5;
+ dp[1] = dp[2] = d * sqrt(3/8.0);
+ dp[3] = d * sqrt(15/4.0);
+ dp[4] = d * sqrt(15);
+ dp[5] = dp[6] = d * sqrt(5/8.0);
+ dp += 7;
+ break;
+ case kGTOType_G:
+ // GNC(4,a,n) * [xxxx|yyyy|zzzz] * exp(-a*r^2)
+ // GNC(4,a,n) * sqrt(7) * [xxxy|xxxz|yyyx|yyyz|zzzx|zzzy] * exp(-a*r^2)
+ // GNC(4,a,n) * sqrt(35/3) * [xxyy|xxzz|yyzz] * exp(-a*r^2)
+ // GNC(4,a,n) * sqrt(35) * [xxyz|yyzx|zzxy] * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(4, pp->A, n);
+ dp[0] = dp[1] = dp[2] = d;
+ dp[3] = dp[4] = dp[5] = dp[6] = dp[7] = dp[8] = d * sqrt(7);
+ dp[9] = dp[10] = dp[11] = d * sqrt(35/3.0);
+ dp[12] = dp[13] = dp[14] = d * sqrt(35);
+ dp += 15;
+ break;
+ case kGTOType_G9:
+ // G(0): GNC(4,a,n) * (1/8) * (35zzzz-30zzrr+3rrrr) * exp(-a*r^2)
+ // G(+1): GNC(4,a,n) * sqrt(5/8) * (7xzzz-3xzrr) * exp(-a*r^2)
+ // G(-1): GNC(4,a,n) * sqrt(5/8) * (7yzzz-3yzrr) * exp(-a*r^2)
+ // G(+2): GNC(4,a,n) * sqrt(5/16) * (xx-yy)(7zz-rr) * exp(-a*r^2)
+ // G(-2): GNC(4,a,n) * sqrt(5/4) * (7xyzz-xyrr) * exp(-a*r^2)
+ // G(+3): GNC(4,a,n) * sqrt(35/8) * (xxxz-3xyyz) * exp(-a*r^2)
+ // G(-3): GNC(4,a,n) * sqrt(35/8) * (3xxyz-yyyz) * exp(-a*r^2)
+ // G(+4): GNC(4,a,n) * sqrt(35/64) * (xxxx-6xxyy+yyyy) * exp(-a*r^2)
+ // G(-4): GNC(4,a,n) * sqrt(35/4) * (xxxy-xyyy) * exp(-a*r^2)
+ d = pp->C * sGaussianNormalizationConstant(4, pp->A, n);
+ dp[0] = d * 0.125;
+ dp[1] = dp[2] = d * sqrt(5/8.0);
+ dp[3] = d * sqrt(5/16.0);
+ dp[4] = d * sqrt(5/4.0);
+ dp[5] = dp[6] = d * sqrt(35/8.0);
+ dp[7] = d * sqrt(35/64.0);
+ dp[8] = d * sqrt(35/4.0);
+ dp += 9;
+ break;
}
}
}
val = 0.0;
mobasep = bset->mo + (index - 1) * bset->ncomps;
for (i = 0, sp = bset->shells; i < bset->nshells; i++, sp++) {
- pp = bset->priminfos + sp->p_idx;
+ Double rn;
+ pp = bset->priminfos + sp->p_idx;
cnp = bset->cns + sp->cn_idx;
if (sp->a_idx >= mp->natoms)
return 0.0; /* This may happen when molecule is edited after setting up MO info */
tmpp = tmp + sp->a_idx * 4;
mop = mobasep + sp->m_idx;
+ if (sp->add_exp == 0)
+ rn = 1.0;
+ else
+ rn = pow(tmpp[3], sp->add_exp * 0.5);
switch (sp->sym) {
case kGTOType_S: {
tval = 0;
for (j = 0; j < sp->nprim; j++) {
- tval += *cnp++ * exp(-pp->A * tmpp[3]);
+ tval += *cnp++ * rn * exp(-pp->A * tmpp[3]);
pp++;
}
val += mop[0] * tval;
Double x, y, z;
x = y = z = 0;
for (j = 0; j < sp->nprim; j++) {
- tval = exp(-pp->A * tmpp[3]);
+ tval = rn * exp(-pp->A * tmpp[3]);
x += *cnp++ * tval;
y += *cnp++ * tval;
z += *cnp++ * tval;
Double t, x, y, z;
t = x = y = z = 0;
for (j = 0; j < sp->nprim; j++) {
- tval = exp(-pp->A * tmpp[3]);
+ tval = rn * exp(-pp->A * tmpp[3]);
t += *cnp++ * tval;
x += *cnp++ * tval;
y += *cnp++ * tval;
Double xx, yy, zz, xy, xz, yz;
xx = yy = zz = xy = xz = yz = 0;
for (j = 0; j < sp->nprim; j++) {
- tval = exp(-pp->A * tmpp[3]);
+ tval = rn * exp(-pp->A * tmpp[3]);
xx += *cnp++ * tval;
yy += *cnp++ * tval;
zz += *cnp++ * tval;
Double d0, d1p, d1n, d2p, d2n;
d0 = d1p = d1n = d2p = d2n = 0;
for (j = 0; j < sp->nprim; j++) {
- tval = exp(-pp->A * tmpp[3]);
+ tval = rn * exp(-pp->A * tmpp[3]);
d0 += *cnp++ * tval;
d1p += *cnp++ * tval;
d1n += *cnp++ * tval;
val += d0 + d1p + d1n + d2p + d2n;
break;
}
- /* TODO: Support F/F7 and G/G9 type orbitals */
+ case kGTOType_F: {
+ Double xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, xyz;
+ xxx = yyy = zzz = xyy = xxy = xxz = xzz = yzz = yyz = xyz = 0;
+ for (j = 0; j < sp->nprim; j++) {
+ tval = rn * exp(-pp->A * tmpp[3]);
+ xxx += *cnp++ * tval;
+ yyy += *cnp++ * tval;
+ zzz += *cnp++ * tval;
+ xyy += *cnp++ * tval;
+ xxy += *cnp++ * tval;
+ xxz += *cnp++ * tval;
+ xzz += *cnp++ * tval;
+ yzz += *cnp++ * tval;
+ yyz += *cnp++ * tval;
+ xyz += *cnp++ * tval;
+ pp++;
+ }
+ xxx *= mop[0] * tmpp[0] * tmpp[0] * tmpp[0];
+ yyy *= mop[1] * tmpp[1] * tmpp[1] * tmpp[1];
+ zzz *= mop[2] * tmpp[2] * tmpp[2] * tmpp[2];
+ xyy *= mop[3] * tmpp[0] * tmpp[1] * tmpp[1];
+ xxy *= mop[4] * tmpp[0] * tmpp[0] * tmpp[1];
+ xxz *= mop[5] * tmpp[0] * tmpp[0] * tmpp[2];
+ xzz *= mop[6] * tmpp[0] * tmpp[2] * tmpp[2];
+ yzz *= mop[7] * tmpp[1] * tmpp[2] * tmpp[2];
+ yyz *= mop[8] * tmpp[1] * tmpp[1] * tmpp[2];
+ xyz *= mop[9] * tmpp[0] * tmpp[1] * tmpp[2];
+ val += xxx + yyy + zzz + xyy + xxy + xxz + xzz + yzz + yyz + xyz;
+ break;
+ }
+ case kGTOType_F7: {
+ Double f0, f1p, f1n, f2p, f2n, f3p, f3n;
+ f0 = f1p = f1n = f2p = f2n = f3p = f3n = 0;
+ for (j = 0; j < sp->nprim; j++) {
+ tval = rn * exp(-pp->A * tmpp[3]);
+ f0 += *cnp++ * tval;
+ f1p += *cnp++ * tval;
+ f1n += *cnp++ * tval;
+ f2p += *cnp++ * tval;
+ f2n += *cnp++ * tval;
+ f3p += *cnp++ * tval;
+ f3n += *cnp++ * tval;
+ pp++;
+ }
+ // F(0): GNC(3,a,n) * (1/2) * (5zzz-3zrr) * r^n * exp(-a*r^2)
+ // F(+1): GNC(3,a,n) * sqrt(3/8) * (5xzz-xrr) * r^n * exp(-a*r^2)
+ // F(-1): GNC(3,a,n) * sqrt(3/8) * (5yzz-yrr) * r^n * exp(-a*r^2)
+ // F(+2): GNC(3,a,n) * sqrt(15/4) * (xxz-yyz) * r^n * exp(-a*r^2)
+ // F(-2): GNC(3,a,n) * sqrt(15) * xyz * r^n * exp(-a*r^2)
+ // F(+3): GNC(3,a,n) * sqrt(5/8) * (xxx-3xyy) * r^n * exp(-a*r^2)
+ // F(-3): GNC(3,a,n) * sqrt(5/8) * (3xxy-yyy) * r^n * exp(-a*r^2)
+ f0 *= mop[0] * tmpp[2] * (5 * tmpp[2] * tmpp[2] - 3 * tmpp[3]);
+ f1p *= mop[1] * tmpp[0] * (5 * tmpp[2] * tmpp[2] - tmpp[3]);
+ f1n *= mop[2] * tmpp[1] * (5 * tmpp[2] * tmpp[2] - tmpp[3]);
+ f2p *= mop[3] * tmpp[2] * (tmpp[0] * tmpp[0] - tmpp[1] * tmpp[1]);
+ f2n *= mop[4] * tmpp[0] * tmpp[1] * tmpp[2];
+ f3p *= mop[5] * tmpp[0] * (tmpp[0] * tmpp[0] - 3 * tmpp[1] * tmpp[1]);
+ f3n *= mop[6] * tmpp[1] * (3 * tmpp[0] * tmpp[0] - tmpp[2] * tmpp[2]);
+ val += f0 + f1p + f1n + f2p + f2n + f3p + f3n;
+ break;
+ }
+ case kGTOType_G: {
+ Double xxxx, yyyy, zzzz, xxxy, xxxz, yyyx, yyyz, zzzx, zzzy, xxyy, xxzz, yyzz, xxyz, yyxz, zzxy;
+ xxxx = yyyy = zzzz = xxxy = xxxz = yyyx = yyyz = zzzx = zzzy = xxyy = xxzz = yyzz = xxyz = yyxz = zzxy = 0;
+ for (j = 0; j < sp->nprim; j++) {
+ tval = rn * exp(-pp->A * tmpp[3]);
+ xxxx += *cnp++ * tval;
+ yyyy += *cnp++ * tval;
+ zzzz += *cnp++ * tval;
+ xxxy += *cnp++ * tval;
+ xxxz += *cnp++ * tval;
+ yyyx += *cnp++ * tval;
+ yyyz += *cnp++ * tval;
+ zzzx += *cnp++ * tval;
+ zzzy += *cnp++ * tval;
+ xxyy += *cnp++ * tval;
+ xxzz += *cnp++ * tval;
+ yyzz += *cnp++ * tval;
+ xxyz += *cnp++ * tval;
+ yyxz += *cnp++ * tval;
+ zzxy += *cnp++ * tval;
+ pp++;
+ }
+ xxxx *= mop[0] * tmpp[0] * tmpp[0] * tmpp[0] * tmpp[0];
+ yyyy *= mop[1] * tmpp[1] * tmpp[1] * tmpp[1] * tmpp[1];
+ zzzz *= mop[2] * tmpp[2] * tmpp[2] * tmpp[2] * tmpp[2];
+ xxxy *= mop[3] * tmpp[0] * tmpp[0] * tmpp[0] * tmpp[1];
+ xxxz *= mop[4] * tmpp[0] * tmpp[0] * tmpp[0] * tmpp[2];
+ yyyx *= mop[5] * tmpp[1] * tmpp[1] * tmpp[1] * tmpp[0];
+ yyyz *= mop[6] * tmpp[1] * tmpp[1] * tmpp[1] * tmpp[2];
+ zzzx *= mop[7] * tmpp[2] * tmpp[2] * tmpp[2] * tmpp[0];
+ zzzy *= mop[8] * tmpp[2] * tmpp[2] * tmpp[2] * tmpp[1];
+ xxyy *= mop[9] * tmpp[0] * tmpp[0] * tmpp[1] * tmpp[1];
+ xxzz *= mop[10] * tmpp[0] * tmpp[0] * tmpp[2] * tmpp[2];
+ yyzz *= mop[11] * tmpp[1] * tmpp[1] * tmpp[2] * tmpp[2];
+ xxyz *= mop[12] * tmpp[0] * tmpp[0] * tmpp[1] * tmpp[2];
+ yyxz *= mop[13] * tmpp[1] * tmpp[1] * tmpp[0] * tmpp[2];
+ zzxy *= mop[14] * tmpp[2] * tmpp[2] * tmpp[0] * tmpp[1];
+ val += xxxx + yyyy + zzzz + xxxy + xxxz + yyyx + yyyz + zzzx + zzzy + xxyy + xxzz + yyzz + xxyz + yyxz + zzxy;
+ break;
+ }
+ case kGTOType_G9: {
+ Double g0, g1p, g1n, g2p, g2n, g3p, g3n, g4p, g4n;
+ Double xx = tmpp[0] * tmpp[0];
+ Double yy = tmpp[1] * tmpp[1];
+ Double zz = tmpp[2] * tmpp[2];
+ Double rr = tmpp[3];
+ g0 = g1p = g1n = g2p = g2n = g3p = g3n = g4p = g4n = 0;
+ for (j = 0; j < sp->nprim; j++) {
+ tval = rn * exp(-pp->A * tmpp[3]);
+ g0 += *cnp++ * tval;
+ g1p += *cnp++ * tval;
+ g1n += *cnp++ * tval;
+ g2p += *cnp++ * tval;
+ g2n += *cnp++ * tval;
+ g3p += *cnp++ * tval;
+ g3n += *cnp++ * tval;
+ g4p += *cnp++ * tval;
+ g4n += *cnp++ * tval;
+ pp++;
+ }
+ // G(0): GNC(4,a,n) * (1/8) * (35zzzz-30zzrr+3rrrr) * r^n * exp(-a*r^2)
+ // G(+1): GNC(4,a,n) * sqrt(5/8) * (7xzzz-3xzrr) * r^n * exp(-a*r^2)
+ // G(-1): GNC(4,a,n) * sqrt(5/8) * (7yzzz-3yzrr) * r^n * exp(-a*r^2)
+ // G(+2): GNC(4,a,n) * sqrt(5/16) * (xx-yy)(7zz-rr) * r^n * exp(-a*r^2)
+ // G(-2): GNC(4,a,n) * sqrt(5/4) * (7xyzz-xyrr) * r^n * exp(-a*r^2)
+ // G(+3): GNC(4,a,n) * sqrt(35/8) * (xxxz-3xyyz) * r^n * exp(-a*r^2)
+ // G(-3): GNC(4,a,n) * sqrt(35/8) * (3xxyz-yyyz) * r^n * exp(-a*r^2)
+ // G(+4): GNC(4,a,n) * sqrt(35/64) * (xxxx-6xxyy+yyyy) * r^n * exp(-a*r^2)
+ // G(-4): GNC(4,a,n) * sqrt(35/4) * (xxxy-xyyy) * r^n * exp(-a*r^2)
+ g0 *= mop[0] * (35 * zz * zz - 30 * zz * rr + 3 * rr * rr);
+ g1p *= mop[1] * tmpp[0] * tmpp[2] * (7 * zz - 3 * rr);
+ g1n *= mop[2] * tmpp[1] * tmpp[2] * (7 * zz - 3 * rr);
+ g2p *= mop[3] * (xx - yy) * (7 * zz - rr);
+ g2n *= mop[4] * tmpp[0] * tmpp[1] * (7 * zz - rr);
+ g3p *= mop[5] * tmpp[0] * tmpp[2] * (xx - 3 * yy);
+ g3n *= mop[6] * tmpp[1] * tmpp[2] * (3 * xx - yy);
+ g4p *= mop[7] * (xx * xx - 6 * xx * yy + yy * yy);
+ g4n *= mop[8] * tmpp[0] * tmpp[1] * (xx - yy);
+ val += g0 + g1p + g1n + g2p + g2n + g3p + g3n + g4p + g4n;
+ break;
+ }
}
}
return val;
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