New integrals

sunqm · Sep 25, 2018 · 9a7f731 · 9a7f731
1 parent 66a2fed
commit 9a7f731
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Showing 4 changed files with 771 additions and 85 deletions.
diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -36,16 +36,21 @@
   '("int1e_prinvp"              (p* \| rinv dot p \| ))
   '("int1e_prinvxp"             (p* \| rinv cross p \| ))
   '("int1e_pnucxp"              (p* \| nuc cross p \| ))
-  '("int2e_p1vxp1"              (p* \, cross p \| \, )) ; SSO
   '("int1e_irp"                 ( \| rc nabla \| ))
   '("int1e_irrp"                ( \| rc rc nabla \| ))
   '("int1e_irpr"                ( \| rc nabla rc \| ))
+  '("int1e_ggovlp"              ( \| g g \|))
+  '("int1e_ggkin"               (.5 \| g g nabla dot nabla \|))
+  '("int1e_ggnuc"               ( \| g g nuc \|))
+  '("int1e_grjxp"               ( \| g r cross p \|))
 )
 
 (gen-cint "intor2.c"
   ;'("int2e"                     ( \, \| \, ))
   '("int2e_ig1"                 (#C(0 1) g \, \| \, ))
-  '("int2e_ig1ig2"              (-1 g \, \| g \, ))
+  '("int2e_gg1"                 (g g \, \| \, ))
+  '("int2e_g1g2"                (-1 g \, \| g \, ))
+  '("int2e_p1vxp1"              (p* \, cross p \| \, )) ; SSO
   '("int2e_ip1v_rc1"            ( \, rc \| nabla-r12 \| \, ))
   '("int2e_ip1v_r1"             ( \, r  \| nabla-r12 \| \, ))
   '("int2e_ipvg1_xp1"           (g \, \| nabla-r12 cross p \| \, ))
@@ -196,6 +201,7 @@
   '("int3c2e_ipip1"             ( nabla nabla \, \| ))
   '("int3c2e_ipvip1"            ( nabla \, nabla \| ))
   '("int3c2e_ip1ip2"            ( nabla \, \| nabla ))
+  '("int2c2e_ipip1"             ( nabla nabla \| r12 \|))
   '("int2c2e_ip1ip2"            ( nabla \| r12 \| nabla))
 )
 

diff --git a/src/autocode/int3c2e.c b/src/autocode/int3c2e.c
@@ -1137,6 +1137,87 @@ return CINT3c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1, 0);
 } // int3c2e_ip1ip2_spinor
 ALL_CINT(int3c2e_ip1ip2)
 ALL_CINT_FORTRAN_(int3c2e_ip1ip2)
+/* (NABLA NABLA i |R12 |j) */
+static void CINTgout2e_int2c2e_ipip1(double *gout,
+double *g, int *idx, CINTEnvVars *envs, int gout_empty) {
+int nf = envs->nf;
+int nrys_roots = envs->nrys_roots;
+int ix, iy, iz, i, n;
+double *g0 = g;
+double *g1 = g0 + envs->g_size * 3;
+double *g2 = g1 + envs->g_size * 3;
+double *g3 = g2 + envs->g_size * 3;
+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);
+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];
+}
+if (gout_empty) {
+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];
+} else {
+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;
+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;
+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;
+return CINT2c2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
+} // int2c2e_ipip1_spinor
+ALL_CINT(int2c2e_ipip1)
+ALL_CINT_FORTRAN_(int2c2e_ipip1)
 /* (NABLA i |R12 |NABLA j) */
 static void CINTgout2e_int2c2e_ip1ip2(double *gout,
 double *g, int *idx, CINTEnvVars *envs, int gout_empty) {