Release v5.1.5

Add new integrals

CMakeLists.txt

@@ -2,7 +2,7 @@ cmake_minimum_required (VERSION 3.5)
 project (qcint C)
 set(qcint_VERSION_MAJOR "5")
 set(qcint_VERSION_MINOR "1")
-set(qcint_VERSION_PATCH "4")
+set(qcint_VERSION_PATCH "5")
 set(qcint_VERSION_TWEAK "0")
 set(qcint_VERSION "${qcint_VERSION_MAJOR}.${qcint_VERSION_MINOR}.${qcint_VERSION_PATCH}")
 set(qcint_SOVERSION "${qcint_VERSION_MAJOR}")

ChangeLog

@@ -1,3 +1,6 @@
+Version 5.1.5  (2022-08-24):
+	* New integral int3c1e_ip1
+
 Version 5.1.4  (2022-06-25):
 	* Add new integrals int1e_r4
 

README.md

@@ -3,8 +3,8 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 5.1.4
-2022-06-25
+version 5.1.5
+2022-08-24
 
 
 What is qcint

include/cint_funcs.h

@@ -1060,6 +1060,12 @@ extern CINTIntegralFunction int3c1e_iprinv_cart;
 extern CINTIntegralFunction int3c1e_iprinv_sph;
 extern CINTIntegralFunction int3c1e_iprinv_spinor;
 
+/* 3-center 1-electron integral <(NABLA i) (j) (k)> */
+extern CINTOptimizerFunction int3c1e_ip1_optimizer;
+extern CINTIntegralFunction int3c1e_ip1_cart;
+extern CINTIntegralFunction int3c1e_ip1_sph;
+extern CINTIntegralFunction int3c1e_ip1_spinor;
+
 /* <NABLA NABLA NABLA i|NUC |j> */
 extern CINTOptimizerFunction int1e_ipipipnuc_optimizer;
 extern CINTIntegralFunction int1e_ipipipnuc_cart;

scripts/auto_intor.cl

@@ -215,6 +215,14 @@
 (gen-cint "int3c1e.c"
   '("int3c1e_p2"                ( \, \, p dot p))
   '("int3c1e_iprinv"            ( p \, \| rinv \| ))
+  '("int3c1e_ip1"               ( nabla \, \,))
+)
+
+(gen-cint "deriv3.c"
+  '("int1e_ipipipnuc"           ( nabla nabla nabla \| nuc \| ))
+  '("int1e_ipipiprinv"          ( nabla nabla nabla \| rinv \| ))
+  '("int1e_ipipnucip"           ( nabla nabla \| nuc \| nabla ))
+  '("int1e_ipiprinvip"          ( nabla nabla \| rinv \| nabla ))
 )
 
 (gen-cint "deriv3.c"

src/autocode/int3c1e.c

@@ -152,3 +152,56 @@ return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1i);
 } // int3c1e_iprinv_spinor
 ALL_CINT(int3c1e_iprinv)
 //ALL_CINT_FORTRAN_(cint3c1e_iprinv)
+static void CINTgout1e_int3c1e_ip1(double *RESTRICT gout,
+double *RESTRICT g, int *RESTRICT idx, CINTEnvVars *envs, int count) {
+CINTg3c1e_ovlp(g, envs, count);
+int nf = envs->nf;
+int nfc = nf * 3;
+int ix, iy, iz, n;
+DECLARE_GOUT;
+double *RESTRICT g0 = g;
+double *RESTRICT g1 = g0 + envs->g_size * 3 * SIMDD;
+__MD r1;
+__MD rs[3];
+G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l);
+for (n = 0; n < nf; n++) {
+ix = idx[0+n*3];
+iy = idx[1+n*3];
+iz = idx[2+n*3];
+rs[0] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[1] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[2] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
+r1 = + rs[0]; GOUT_SCATTER(gout, n*3+0, r1);
+r1 = + rs[1]; GOUT_SCATTER(gout, n*3+1, r1);
+r1 = + rs[2]; GOUT_SCATTER(gout, n*3+2, r1);
+}}
+void int3c1e_ip1_optimizer(CINTOpt **opt, int *atm, int natm, int *bas, int nbas, double *env) {
+int ng[] = {1, 0, 0, 0, 1, 1, 1, 3};
+CINTall_3c1e_optimizer(opt, ng, atm, natm, bas, nbas, env);
+}
+CACHE_SIZE_T int3c1e_ip1_cart(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {1, 0, 0, 0, 1, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int3c1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int3c1e_ip1;
+return CINT3c1e_drv(out, dims, &envs, opt, cache, &c2s_cart_3c1e);
+} // int3c1e_ip1_cart
+CACHE_SIZE_T int3c1e_ip1_sph(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {1, 0, 0, 0, 1, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int3c1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int3c1e_ip1;
+return CINT3c1e_drv(out, dims, &envs, opt, cache, &c2s_sph_3c1e);
+} // int3c1e_ip1_sph
+CACHE_SIZE_T int3c1e_ip1_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, 0, 0, 0, 1, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int3c1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int3c1e_ip1;
+return CINT3c1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_3c2e1);
+} // int3c1e_ip1_spinor
+ALL_CINT(int3c1e_ip1)
+//ALL_CINT_FORTRAN_(cint3c1e_ip1)