Release v6.1.0

sunqm · sunqm · commit ea3857f6b7e2 · 2023-11-10T18:43:12.000-08:00
Add new integral int1e_grids_ipip
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,7 +1,7 @@
 cmake_minimum_required (VERSION 3.5)
 project (cint C)
 set(cint_VERSION_MAJOR "6")
-set(cint_VERSION_MINOR "0")
+set(cint_VERSION_MINOR "1")
 set(cint_VERSION_PATCH "0")
 set(cint_VERSION_TWEAK "0")
 set(cint_VERSION "${cint_VERSION_MAJOR}.${cint_VERSION_MINOR}.${cint_VERSION_PATCH}")
diff --git a/ChangeLog b/ChangeLog
@@ -1,3 +1,6 @@
+Version 6.1.0 (2023-11-10):
+	* New second order derivative integrals int1e_grids_ipip
+
 Version 6.0.0 (2023-09-17):
 	* Add polynomial root finder using the eigenvalue algorithm
 	* Fitting Rys roots of SR integrals with Chebyshev polynomials
diff --git a/README.rst b/README.rst
@@ -1,8 +1,8 @@
 libcint
 =======
 
-version 6.0.0
-2023-09-17
+version 6.1.0
+2023-11-10
 
 
 What is libcint
diff --git a/include/cint_funcs.h b/include/cint_funcs.h
@@ -1090,6 +1090,24 @@ extern CINTIntegralFunction int1e_ipiprinvip_cart;
 extern CINTIntegralFunction int1e_ipiprinvip_sph;
 extern CINTIntegralFunction int1e_ipiprinvip_spinor;
 
+/* <NABLA NABLA i|RINV |NABLA NABLA j> */
+extern CINTOptimizerFunction int1e_ipiprinvipip_optimizer;
+extern CINTIntegralFunction int1e_ipiprinvipip_cart;
+extern CINTIntegralFunction int1e_ipiprinvipip_sph;
+extern CINTIntegralFunction int1e_ipiprinvipip_spinor;
+
+/* <NABLA NABLA NABLA i|RINV |NABLA j> */
+extern CINTOptimizerFunction int1e_ipipiprinvip_optimizer;
+extern CINTIntegralFunction int1e_ipipiprinvip_cart;
+extern CINTIntegralFunction int1e_ipipiprinvip_sph;
+extern CINTIntegralFunction int1e_ipipiprinvip_spinor;
+
+/* <NABLA NABLA NABLA NABLA i|RINV |j> */
+extern CINTOptimizerFunction int1e_ipipipiprinv_optimizer;
+extern CINTIntegralFunction int1e_ipipipiprinv_cart;
+extern CINTIntegralFunction int1e_ipipipiprinv_sph;
+extern CINTIntegralFunction int1e_ipipipiprinv_spinor;
+
 /* <NABLA i| 1/r_{grids} |j> */
 extern CINTOptimizerFunction int1e_grids_ip_optimizer;
 extern CINTIntegralFunction int1e_grids_ip_cart;
@@ -1108,20 +1126,33 @@ extern CINTIntegralFunction int1e_grids_spvsp_cart;
 extern CINTIntegralFunction int1e_grids_spvsp_sph;
 extern CINTIntegralFunction int1e_grids_spvsp_spinor;
 
-/* <NABLA NABLA i|RINV |NABLA NABLA j> */
-extern CINTOptimizerFunction int1e_ipiprinvipip_optimizer;
-extern CINTIntegralFunction int1e_ipiprinvipip_cart;
-extern CINTIntegralFunction int1e_ipiprinvipip_sph;
-extern CINTIntegralFunction int1e_ipiprinvipip_spinor;
+/* <NABLA NABLA i| 1/r_{grids} |j> */
+extern CINTOptimizerFunction int1e_grids_ipip_optimizer;
+extern CINTIntegralFunction int1e_grids_ipip_cart;
+extern CINTIntegralFunction int1e_grids_ipip_sph;
+extern CINTIntegralFunction int1e_grids_ipip_spinor;
+
+/* <NABLA i|RINV |R j> */
+extern CINTOptimizerFunction int1e_iprinvr_optimizer;
+extern CINTIntegralFunction int1e_iprinvr_cart;
+extern CINTIntegralFunction int1e_iprinvr_sph;
+extern CINTIntegralFunction int1e_iprinvr_spinor;
+
+/* <NABLA i|RINV |NABLA R NABLA j> */
+extern CINTOptimizerFunction int1e_iprinviprip_optimizer;
+extern CINTIntegralFunction int1e_iprinviprip_cart;
+extern CINTIntegralFunction int1e_iprinviprip_sph;
+extern CINTIntegralFunction int1e_iprinviprip_spinor;
+
+/* <i|RINV |NABLA NABLA R NABLA j> */
+extern CINTOptimizerFunction int1e_rinvipiprip_optimizer;
+extern CINTIntegralFunction int1e_rinvipiprip_cart;
+extern CINTIntegralFunction int1e_rinvipiprip_sph;
+extern CINTIntegralFunction int1e_rinvipiprip_spinor;
+
+/* <NABLA NABLA i|RINV |R NABLA j> */
+extern CINTOptimizerFunction int1e_ipiprinvrip_optimizer;
+extern CINTIntegralFunction int1e_ipiprinvrip_cart;
+extern CINTIntegralFunction int1e_ipiprinvrip_sph;
+extern CINTIntegralFunction int1e_ipiprinvrip_spinor;
 
-/* <NABLA NABLA NABLA i|RINV |NABLA j> */
-extern CINTOptimizerFunction int1e_ipipiprinvip_optimizer;
-extern CINTIntegralFunction int1e_ipipiprinvip_cart;
-extern CINTIntegralFunction int1e_ipipiprinvip_sph;
-extern CINTIntegralFunction int1e_ipipiprinvip_spinor;
-
-/* <NABLA NABLA NABLA NABLA i|RINV |j> */
-extern CINTOptimizerFunction int1e_ipipipiprinv_optimizer;
-extern CINTIntegralFunction int1e_ipipipiprinv_cart;
-extern CINTIntegralFunction int1e_ipipipiprinv_sph;
-extern CINTIntegralFunction int1e_ipipipiprinv_spinor;
diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -235,6 +235,7 @@
   '("int1e_grids_ip"            ( nabla \| grids \| ))
   '("int1e_grids_ipvip"         ( nabla \| grids \| nabla ))
   '("int1e_grids_spvsp"         ( sigma dot p \| grids \| sigma dot p ))
+  '("int1e_grids_ipip"          ( nabla nabla \| grids \| ))
 )
 
 
diff --git a/src/autocode/int1e_grids1.c b/src/autocode/int1e_grids1.c
@@ -240,3 +240,89 @@ return CINT1e_grids_spinor_drv(out, dims, &envs, cache, &c2s_si_1e_grids);
 } // int1e_grids_spvsp_spinor
 ALL_CINT1E(int1e_grids_spvsp)
 ALL_CINT1E_FORTRAN_(int1e_grids_spvsp)
+/* <NABLA NABLA i| 1/r_{grids} |j> */
+void CINTgout1e_int1e_grids_ipip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
+FINT ngrids = envs->ngrids;
+FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE);
+FINT nrys_roots = envs->nrys_roots;
+FINT nf = envs->nf;
+FINT ix, iy, iz, n, i, ig;
+double *g0 = g;
+double *g1 = g0 + envs->g_size * 3;
+double *g2 = g1 + envs->g_size * 3;
+double *g3 = g2 + envs->g_size * 3;
+double s[GRID_BLKSIZE * 9];
+G1E_GRIDS_D_I(g1, g0, envs->i_l+1, envs->j_l);
+G1E_GRIDS_D_I(g2, g0, envs->i_l+0, envs->j_l);
+G1E_GRIDS_D_I(g3, g1, envs->i_l+0, envs->j_l);
+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++) {
+for (ig = 0; ig < bgrids; ig++) { s[ig+i*GRID_BLKSIZE] = 0; }}
+for (i = 0; i < nrys_roots; i++) {
+for (ig = 0; ig < bgrids; ig++) {
+s[ig+GRID_BLKSIZE*0] += g3[ix+ig+i*GRID_BLKSIZE] * g0[iy+ig+i*GRID_BLKSIZE] * g0[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*1] += g2[ix+ig+i*GRID_BLKSIZE] * g1[iy+ig+i*GRID_BLKSIZE] * g0[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*2] += g2[ix+ig+i*GRID_BLKSIZE] * g0[iy+ig+i*GRID_BLKSIZE] * g1[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*3] += g1[ix+ig+i*GRID_BLKSIZE] * g2[iy+ig+i*GRID_BLKSIZE] * g0[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*4] += g0[ix+ig+i*GRID_BLKSIZE] * g3[iy+ig+i*GRID_BLKSIZE] * g0[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*5] += g0[ix+ig+i*GRID_BLKSIZE] * g2[iy+ig+i*GRID_BLKSIZE] * g1[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*6] += g1[ix+ig+i*GRID_BLKSIZE] * g0[iy+ig+i*GRID_BLKSIZE] * g2[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*7] += g0[ix+ig+i*GRID_BLKSIZE] * g1[iy+ig+i*GRID_BLKSIZE] * g2[iz+ig+i*GRID_BLKSIZE];
+s[ig+GRID_BLKSIZE*8] += g0[ix+ig+i*GRID_BLKSIZE] * g0[iy+ig+i*GRID_BLKSIZE] * g3[iz+ig+i*GRID_BLKSIZE];
+}};
+if (gout_empty) {
+for (ig = 0; ig < bgrids; ig++) {
+gout[ig+bgrids*(n*9+0)] = + s[ig+GRID_BLKSIZE*0];
+gout[ig+bgrids*(n*9+1)] = + s[ig+GRID_BLKSIZE*3];
+gout[ig+bgrids*(n*9+2)] = + s[ig+GRID_BLKSIZE*6];
+gout[ig+bgrids*(n*9+3)] = + s[ig+GRID_BLKSIZE*1];
+gout[ig+bgrids*(n*9+4)] = + s[ig+GRID_BLKSIZE*4];
+gout[ig+bgrids*(n*9+5)] = + s[ig+GRID_BLKSIZE*7];
+gout[ig+bgrids*(n*9+6)] = + s[ig+GRID_BLKSIZE*2];
+gout[ig+bgrids*(n*9+7)] = + s[ig+GRID_BLKSIZE*5];
+gout[ig+bgrids*(n*9+8)] = + s[ig+GRID_BLKSIZE*8];
+}} else {
+for (ig = 0; ig < bgrids; ig++) {
+gout[ig+bgrids*(n*9+0)] += + s[ig+GRID_BLKSIZE*0];
+gout[ig+bgrids*(n*9+1)] += + s[ig+GRID_BLKSIZE*3];
+gout[ig+bgrids*(n*9+2)] += + s[ig+GRID_BLKSIZE*6];
+gout[ig+bgrids*(n*9+3)] += + s[ig+GRID_BLKSIZE*1];
+gout[ig+bgrids*(n*9+4)] += + s[ig+GRID_BLKSIZE*4];
+gout[ig+bgrids*(n*9+5)] += + s[ig+GRID_BLKSIZE*7];
+gout[ig+bgrids*(n*9+6)] += + s[ig+GRID_BLKSIZE*2];
+gout[ig+bgrids*(n*9+7)] += + s[ig+GRID_BLKSIZE*5];
+gout[ig+bgrids*(n*9+8)] += + s[ig+GRID_BLKSIZE*8];
+}}}}
+void int1e_grids_ipip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) {
+FINT ng[] = {2, 0, 0, 0, 2, 1, 0, 9};
+CINTall_1e_grids_optimizer(opt, ng, atm, natm, bas, nbas, env);
+}
+CACHE_SIZE_T int1e_grids_ipip_cart(double *out, FINT *dims, FINT *shls,
+FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
+FINT ng[] = {2, 0, 0, 0, 2, 1, 0, 9};
+CINTEnvVars envs;
+CINTinit_int1e_grids_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_grids_ipip;
+return CINT1e_grids_drv(out, dims, &envs, cache, &c2s_cart_1e_grids);
+} // int1e_grids_ipip_cart
+CACHE_SIZE_T int1e_grids_ipip_sph(double *out, FINT *dims, FINT *shls,
+FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
+FINT ng[] = {2, 0, 0, 0, 2, 1, 0, 9};
+CINTEnvVars envs;
+CINTinit_int1e_grids_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_grids_ipip;
+return CINT1e_grids_drv(out, dims, &envs, cache, &c2s_sph_1e_grids);
+} // int1e_grids_ipip_sph
+CACHE_SIZE_T int1e_grids_ipip_spinor(double complex *out, FINT *dims, FINT *shls,
+FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
+FINT ng[] = {2, 0, 0, 0, 2, 1, 0, 9};
+CINTEnvVars envs;
+CINTinit_int1e_grids_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_grids_ipip;
+return CINT1e_grids_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e_grids);
+} // int1e_grids_ipip_spinor
+ALL_CINT1E(int1e_grids_ipip)
+ALL_CINT1E_FORTRAN_(int1e_grids_ipip)

Original file line number	Diff line number	Diff line change
`@@ -235,6 +235,7 @@`
`235`	`235`	`'("int1e_grids_ip" ( nabla \\| grids \\| ))`
`236`	`236`	`'("int1e_grids_ipvip" ( nabla \\| grids \\| nabla ))`
`237`	`237`	`'("int1e_grids_spvsp" ( sigma dot p \\| grids \\| sigma dot p ))`
	`238`	`+ '("int1e_grids_ipip" ( nabla nabla \\| grids \\| ))`
`238`	`239`	`)`
`239`	`240`
`240`	`241`