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Add 3-center SOC integrals
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@sunqm
sunqm committed Jan 16, 2018
1 parent 3953316 commit 9ef49df
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2 changes: 2 additions & 0 deletions ChangeLog
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@@ -1,3 +1,5 @@
Version 3.0.7 (2017-01-15):
* Add 3-center SOC integrals
Version 3.0.6 (2017-12-20):
* Add integrals for X2C graidents and hessian
* Fix bug in SSE3/AVX inner-contraction code for l=4 (or higher) GTOs
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4 changes: 2 additions & 2 deletions README.md
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Expand Up @@ -3,9 +3,9 @@ qcint (quick libcint)

An optimized libcint branch for X86 platform

version 3.0.5
version 3.0.7

2017-12-11
2017-01-15


What is qcint
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1 change: 1 addition & 0 deletions scripts/auto_intor.cl
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Expand Up @@ -177,6 +177,7 @@
'("int3c2e_ip1" (nabla \, \| ))
'("int3c2e_ip2" ( \, \| nabla))
'("int3c2e_pvp1" (p* \, dot p \|))
'("int3c2e_pvxp1" (p* \, cross p \|))
'("int2c2e_ip1" (nabla \| r12 \| ))
'("int2c2e_ip2" ( \| r12 \| nabla))
'("int3c2e_ig1" (#C(0 1) g \, \| ))
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203 changes: 203 additions & 0 deletions src/autocode/int3c2e.c
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Expand Up @@ -521,6 +521,209 @@ return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1);
} // int3c2e_pvp1_spinor
ALL_CINT(int3c2e_pvp1)
//ALL_CINT_FORTRAN_(cint3c2e_pvp1)
/* (P* i CROSS P j|R12 |k) */
static void CINTgout2e_int3c2e_pvxp1(double *RESTRICT gout,
double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {
int nf = envs->nf;
int nfc = nf * 3;
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_J(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l, 0);
G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, 0);
G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 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[5] - rs[7]; GOUT_SCATTER(gout, n*3+0, r1);
r1 = + rs[6] - rs[2]; GOUT_SCATTER(gout, n*3+1, r1);
r1 = + rs[1] - rs[3]; GOUT_SCATTER(gout, n*3+2, r1);
}}
void CINTgout2e_int3c2e_pvxp1_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_J_SIMD1(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l, 0);
G2E_D_I_SIMD1(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, 0);
G2E_D_I_SIMD1(g3, g1, envs->i_l+0, envs->j_l, 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*3+0] = + s[5] - s[7];
gout[n*3+1] = + s[6] - s[2];
gout[n*3+2] = + s[1] - s[3];
}}
void int3c2e_pvxp1_optimizer(CINTOpt **opt, int *atm, int natm, int *bas, int nbas, double *env) {
int ng[] = {1, 1, 0, 0, 2, 1, 1, 3};
CINTall_3c2e_optimizer(opt, ng, atm, natm, bas, nbas, env);
}
int int3c2e_pvxp1_cart(double *out, int *dims, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
int ng[] = {1, 1, 0, 0, 2, 1, 1, 3};
CINTEnvVars envs;
CINTinit_int3c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int3c2e_pvxp1;
envs.f_gout_simd1 = &CINTgout2e_int3c2e_pvxp1_simd1;
return CINT3c2e_cart_drv(out, dims, &envs, opt, cache);
} // int3c2e_pvxp1_cart
int int3c2e_pvxp1_sph(double *out, int *dims, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
int ng[] = {1, 1, 0, 0, 2, 1, 1, 3};
CINTEnvVars envs;
CINTinit_int3c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int3c2e_pvxp1;
envs.f_gout_simd1 = &CINTgout2e_int3c2e_pvxp1_simd1;
return CINT3c2e_spheric_drv(out, dims, &envs, opt, cache);
} // int3c2e_pvxp1_sph
int int3c2e_pvxp1_spinor(double complex *out, int *dims, int *shls,
int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
int ng[] = {1, 1, 0, 0, 2, 1, 1, 3};
CINTEnvVars envs;
CINTinit_int3c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int3c2e_pvxp1;
envs.f_gout_simd1 = &CINTgout2e_int3c2e_pvxp1_simd1;
return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1);
} // int3c2e_pvxp1_spinor
ALL_CINT(int3c2e_pvxp1)
//ALL_CINT_FORTRAN_(cint3c2e_pvxp1)
/* (NABLA i |R12 |j) */
void CINTgout2e_int2c2e_ip1(double *RESTRICT gout,
double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs) {
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