From 9ef49df6fa2d29ae2da1425144ae1857a6243d15 Mon Sep 17 00:00:00 2001
From: Qiming Sun <osirpt.sun@gmail.com>
Date: Mon, 15 Jan 2018 16:41:14 -0800
Subject: [PATCH] Add 3-center SOC integrals

---
 ChangeLog              |   2 +
 README.md              |   4 +-
 scripts/auto_intor.cl  |   1 +
 src/autocode/int3c2e.c | 203 +++++++++++++++++++++++++++++++++++++++++
 4 files changed, 208 insertions(+), 2 deletions(-)

diff --git a/ChangeLog b/ChangeLog
index 8eb8cfd..2a8a7bb 100644
--- a/ChangeLog
+++ b/ChangeLog
@@ -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
diff --git a/README.md b/README.md
index dabae43..710340e 100644
--- a/README.md
+++ b/README.md
@@ -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
diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
index 28e738e..57237a0 100644
--- a/scripts/auto_intor.cl
+++ b/scripts/auto_intor.cl
@@ -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 \, \| ))
diff --git a/src/autocode/int3c2e.c b/src/autocode/int3c2e.c
index f881587..da11f88 100644
--- a/src/autocode/int3c2e.c
+++ b/src/autocode/int3c2e.c
@@ -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) {