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New integrals
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@sunqm
sunqm committed Sep 25, 2018
1 parent a012388 commit b940dfd
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Showing 3 changed files with 220 additions and 4 deletions.
3 changes: 2 additions & 1 deletion scripts/auto_intor.cl
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Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,7 @@
'("int1e_irrp" ( \| rc rc nabla \| ))
'("int1e_irpr" ( \| rc nabla rc \| ))
'("int1e_ggovlp" ( \| g g \|))
'("int1e_ggkin" ( \| g g nabla dot nabla \|))
'("int1e_ggkin" (.5 \| g g nabla dot nabla \|))
'("int1e_ggnuc" ( \| g g nuc \|))
'("int1e_grjxp" ( \| g r cross p \|))
)
Expand Down Expand Up @@ -201,6 +201,7 @@
'("int3c2e_ipip1" ( nabla nabla \, \| ))
'("int3c2e_ipvip1" ( nabla \, nabla \| ))
'("int3c2e_ip1ip2" ( nabla \, \| nabla ))
'("int2c2e_ipip1" ( nabla nabla \| r12 \|))
'("int2c2e_ip1ip2" ( nabla \| r12 \| nabla))
)

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215 changes: 215 additions & 0 deletions src/autocode/int3c2e.c
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Original file line number Diff line number Diff line change
Expand Up @@ -2408,6 +2408,221 @@ return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1);
} // int3c2e_ip1ip2_spinor
ALL_CINT(int3c2e_ip1ip2)
//ALL_CINT_FORTRAN_(cint3c2e_ip1ip2)
/* (NABLA NABLA i |R12 |j) */
void CINTgout2e_int2c2e_ipip1(double *RESTRICT gout,
double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {
int nf = envs->nf;
int nfc = nf * 9;
int nrys_roots = envs->nrys_roots;
int ix, iy, iz, i, n;
DECLARE_GOUT;
double *RESTRICT g0 = g;
double *RESTRICT g1 = g0 + envs->g_size * 3 * SIMDD;
double *RESTRICT g2 = g1 + envs->g_size * 3 * SIMDD;
double *RESTRICT g3 = g2 + envs->g_size * 3 * SIMDD;
G2E_D_I(g1, g0, envs->i_l+1, 0, envs->k_l, 0);
G2E_D_I(g2, g0, envs->i_l+0, 0, envs->k_l, 0);
G2E_D_I(g3, g1, envs->i_l+0, 0, envs->k_l, 0);
__MD r1;
__MD rs[9];
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
switch (nrys_roots) {
case 1:
rs[0] = MM_LOAD(g3+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[1] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[2] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[3] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[4] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g3+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[5] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[6] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[7] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[8] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g3+iz*SIMDD);
break;
case 2:
rs[0] = MM_LOAD(g3+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[0]+= MM_LOAD(g3+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[1] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[1]+= MM_LOAD(g2+(ix+1)*SIMDD) * MM_LOAD(g1+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[2] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[2]+= MM_LOAD(g2+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g1+(iz+1)*SIMDD);
rs[3] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[3]+= MM_LOAD(g1+(ix+1)*SIMDD) * MM_LOAD(g2+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[4] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g3+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[4]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g3+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[5] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[5]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g2+(iy+1)*SIMDD) * MM_LOAD(g1+(iz+1)*SIMDD);
rs[6] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[6]+= MM_LOAD(g1+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g2+(iz+1)*SIMDD);
rs[7] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[7]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g1+(iy+1)*SIMDD) * MM_LOAD(g2+(iz+1)*SIMDD);
rs[8] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g3+iz*SIMDD);
rs[8]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g3+(iz+1)*SIMDD);
break;
case 3:
rs[0] = MM_LOAD(g3+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[0]+= MM_LOAD(g3+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[0]+= MM_LOAD(g3+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[1] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[1]+= MM_LOAD(g2+(ix+1)*SIMDD) * MM_LOAD(g1+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[1]+= MM_LOAD(g2+(ix+2)*SIMDD) * MM_LOAD(g1+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[2] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[2]+= MM_LOAD(g2+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g1+(iz+1)*SIMDD);
rs[2]+= MM_LOAD(g2+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g1+(iz+2)*SIMDD);
rs[3] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[3]+= MM_LOAD(g1+(ix+1)*SIMDD) * MM_LOAD(g2+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[3]+= MM_LOAD(g1+(ix+2)*SIMDD) * MM_LOAD(g2+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[4] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g3+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[4]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g3+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[4]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g3+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[5] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[5]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g2+(iy+1)*SIMDD) * MM_LOAD(g1+(iz+1)*SIMDD);
rs[5]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g2+(iy+2)*SIMDD) * MM_LOAD(g1+(iz+2)*SIMDD);
rs[6] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[6]+= MM_LOAD(g1+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g2+(iz+1)*SIMDD);
rs[6]+= MM_LOAD(g1+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g2+(iz+2)*SIMDD);
rs[7] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[7]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g1+(iy+1)*SIMDD) * MM_LOAD(g2+(iz+1)*SIMDD);
rs[7]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g1+(iy+2)*SIMDD) * MM_LOAD(g2+(iz+2)*SIMDD);
rs[8] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g3+iz*SIMDD);
rs[8]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g3+(iz+1)*SIMDD);
rs[8]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g3+(iz+2)*SIMDD);
break;
case 4:
rs[0] = MM_LOAD(g3+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[0]+= MM_LOAD(g3+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[0]+= MM_LOAD(g3+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[0]+= MM_LOAD(g3+(ix+3)*SIMDD) * MM_LOAD(g0+(iy+3)*SIMDD) * MM_LOAD(g0+(iz+3)*SIMDD);
rs[1] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[1]+= MM_LOAD(g2+(ix+1)*SIMDD) * MM_LOAD(g1+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[1]+= MM_LOAD(g2+(ix+2)*SIMDD) * MM_LOAD(g1+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[1]+= MM_LOAD(g2+(ix+3)*SIMDD) * MM_LOAD(g1+(iy+3)*SIMDD) * MM_LOAD(g0+(iz+3)*SIMDD);
rs[2] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[2]+= MM_LOAD(g2+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g1+(iz+1)*SIMDD);
rs[2]+= MM_LOAD(g2+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g1+(iz+2)*SIMDD);
rs[2]+= MM_LOAD(g2+(ix+3)*SIMDD) * MM_LOAD(g0+(iy+3)*SIMDD) * MM_LOAD(g1+(iz+3)*SIMDD);
rs[3] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[3]+= MM_LOAD(g1+(ix+1)*SIMDD) * MM_LOAD(g2+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[3]+= MM_LOAD(g1+(ix+2)*SIMDD) * MM_LOAD(g2+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[3]+= MM_LOAD(g1+(ix+3)*SIMDD) * MM_LOAD(g2+(iy+3)*SIMDD) * MM_LOAD(g0+(iz+3)*SIMDD);
rs[4] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g3+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
rs[4]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g3+(iy+1)*SIMDD) * MM_LOAD(g0+(iz+1)*SIMDD);
rs[4]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g3+(iy+2)*SIMDD) * MM_LOAD(g0+(iz+2)*SIMDD);
rs[4]+= MM_LOAD(g0+(ix+3)*SIMDD) * MM_LOAD(g3+(iy+3)*SIMDD) * MM_LOAD(g0+(iz+3)*SIMDD);
rs[5] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
rs[5]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g2+(iy+1)*SIMDD) * MM_LOAD(g1+(iz+1)*SIMDD);
rs[5]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g2+(iy+2)*SIMDD) * MM_LOAD(g1+(iz+2)*SIMDD);
rs[5]+= MM_LOAD(g0+(ix+3)*SIMDD) * MM_LOAD(g2+(iy+3)*SIMDD) * MM_LOAD(g1+(iz+3)*SIMDD);
rs[6] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[6]+= MM_LOAD(g1+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g2+(iz+1)*SIMDD);
rs[6]+= MM_LOAD(g1+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g2+(iz+2)*SIMDD);
rs[6]+= MM_LOAD(g1+(ix+3)*SIMDD) * MM_LOAD(g0+(iy+3)*SIMDD) * MM_LOAD(g2+(iz+3)*SIMDD);
rs[7] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
rs[7]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g1+(iy+1)*SIMDD) * MM_LOAD(g2+(iz+1)*SIMDD);
rs[7]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g1+(iy+2)*SIMDD) * MM_LOAD(g2+(iz+2)*SIMDD);
rs[7]+= MM_LOAD(g0+(ix+3)*SIMDD) * MM_LOAD(g1+(iy+3)*SIMDD) * MM_LOAD(g2+(iz+3)*SIMDD);
rs[8] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g3+iz*SIMDD);
rs[8]+= MM_LOAD(g0+(ix+1)*SIMDD) * MM_LOAD(g0+(iy+1)*SIMDD) * MM_LOAD(g3+(iz+1)*SIMDD);
rs[8]+= MM_LOAD(g0+(ix+2)*SIMDD) * MM_LOAD(g0+(iy+2)*SIMDD) * MM_LOAD(g3+(iz+2)*SIMDD);
rs[8]+= MM_LOAD(g0+(ix+3)*SIMDD) * MM_LOAD(g0+(iy+3)*SIMDD) * MM_LOAD(g3+(iz+3)*SIMDD);
break;
default:
for (i = 0; i < 9; i++) { rs[i] = MM_SET1(0.); }
for (i = 0; i < nrys_roots; i++) {
rs[0] += MM_LOAD(g3+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g0+(iz+i)*SIMDD);
rs[1] += MM_LOAD(g2+(ix+i)*SIMDD) * MM_LOAD(g1+(iy+i)*SIMDD) * MM_LOAD(g0+(iz+i)*SIMDD);
rs[2] += MM_LOAD(g2+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g1+(iz+i)*SIMDD);
rs[3] += MM_LOAD(g1+(ix+i)*SIMDD) * MM_LOAD(g2+(iy+i)*SIMDD) * MM_LOAD(g0+(iz+i)*SIMDD);
rs[4] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g3+(iy+i)*SIMDD) * MM_LOAD(g0+(iz+i)*SIMDD);
rs[5] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g2+(iy+i)*SIMDD) * MM_LOAD(g1+(iz+i)*SIMDD);
rs[6] += MM_LOAD(g1+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g2+(iz+i)*SIMDD);
rs[7] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g1+(iy+i)*SIMDD) * MM_LOAD(g2+(iz+i)*SIMDD);
rs[8] += MM_LOAD(g0+(ix+i)*SIMDD) * MM_LOAD(g0+(iy+i)*SIMDD) * MM_LOAD(g3+(iz+i)*SIMDD);
} break;}
r1 = + rs[0]; GOUT_SCATTER(gout, n*9+0, r1);
r1 = + rs[3]; GOUT_SCATTER(gout, n*9+1, r1);
r1 = + rs[6]; GOUT_SCATTER(gout, n*9+2, r1);
r1 = + rs[1]; GOUT_SCATTER(gout, n*9+3, r1);
r1 = + rs[4]; GOUT_SCATTER(gout, n*9+4, r1);
r1 = + rs[7]; GOUT_SCATTER(gout, n*9+5, r1);
r1 = + rs[2]; GOUT_SCATTER(gout, n*9+6, r1);
r1 = + rs[5]; GOUT_SCATTER(gout, n*9+7, r1);
r1 = + rs[8]; GOUT_SCATTER(gout, n*9+8, r1);
}}
static void CINTgout2e_int2c2e_ipip1_simd1(double *RESTRICT gout,
double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {
int nf = envs->nf;
int nrys_roots = envs->nrys_roots;
int ix, iy, iz, i, n;
double *RESTRICT g0 = g;
double *RESTRICT g1 = g0 + envs->g_size * 3 * SIMDD;
double *RESTRICT g2 = g1 + envs->g_size * 3 * SIMDD;
double *RESTRICT g3 = g2 + envs->g_size * 3 * SIMDD;
G2E_D_I_SIMD1(g1, g0, envs->i_l+1, 0, envs->k_l, 0);
G2E_D_I_SIMD1(g2, g0, envs->i_l+0, 0, envs->k_l, 0);
G2E_D_I_SIMD1(g3, g1, envs->i_l+0, 0, envs->k_l, 0);
double s[9];
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
for (i = 0; i < 9; i++) { s[i] = 0; }
for (i = 0; i < nrys_roots; i++) {
s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i];
s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i];
s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i];
s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i];
s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i];
s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i];
s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i];
s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i];
s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i];
}
gout[n*9+0] = + s[0];
gout[n*9+1] = + s[3];
gout[n*9+2] = + s[6];
gout[n*9+3] = + s[1];
gout[n*9+4] = + s[4];
gout[n*9+5] = + s[7];
gout[n*9+6] = + s[2];
gout[n*9+7] = + s[5];
gout[n*9+8] = + s[8];
}}
void int2c2e_ipip1_optimizer(CINTOpt **opt, int *atm, int natm, int *bas, int nbas, double *env) {
int ng[] = {2, 0, 0, 0, 2, 1, 1, 9};
CINTall_2c2e_optimizer(opt, ng, atm, natm, bas, nbas, env);
}
int int2c2e_ipip1_cart(double *out, int *dims, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
int ng[] = {2, 0, 0, 0, 2, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int2c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2c2e_ipip1;
envs.f_gout_simd1 = &CINTgout2e_int2c2e_ipip1_simd1;
return CINT2c2e_cart_drv(out, dims, &envs, opt, cache);
} // int2c2e_ipip1_cart
int int2c2e_ipip1_sph(double *out, int *dims, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
int ng[] = {2, 0, 0, 0, 2, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int2c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2c2e_ipip1;
envs.f_gout_simd1 = &CINTgout2e_int2c2e_ipip1_simd1;
return CINT2c2e_spheric_drv(out, dims, &envs, opt, cache);
} // int2c2e_ipip1_sph
int int2c2e_ipip1_spinor(double complex *out, int *dims, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
int ng[] = {2, 0, 0, 0, 2, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int2c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2c2e_ipip1;
envs.f_gout_simd1 = &CINTgout2e_int2c2e_ipip1_simd1;
return CINT2c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
} // int2c2e_ipip1_spinor
ALL_CINT(int2c2e_ipip1)
//ALL_CINT_FORTRAN_(cint2c2e_ipip1)
/* (NABLA i |R12 |NABLA j) */
void CINTgout2e_int2c2e_ip1ip2(double *RESTRICT gout,
double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {
Expand Down
6 changes: 3 additions & 3 deletions src/autocode/intor1.c
View file
Original file line number Diff line number Diff line change
Expand Up @@ -3060,7 +3060,7 @@ int ng[] = {0, 4, 0, 0, 4, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout1e_int1e_ggkin;
envs.common_factor *= 0.25;
envs.common_factor *= 0.125;
int i, nout;
int counts[4];
return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_cart_1e);
Expand All @@ -3071,7 +3071,7 @@ int ng[] = {0, 4, 0, 0, 4, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout1e_int1e_ggkin;
envs.common_factor *= 0.25;
envs.common_factor *= 0.125;
int i, nout;
int counts[4];
return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_sph_1e);
Expand All @@ -3082,7 +3082,7 @@ int ng[] = {0, 4, 0, 0, 4, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout1e_int1e_ggkin;
envs.common_factor *= 0.25;
envs.common_factor *= 0.125;
int i, nout;
int counts[4];
return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
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