3.0.12 release

sunqm · May 1, 2018 · 905e74f · 905e74f
1 parent ef49e8a
commit 905e74f
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Showing 5 changed files with 109 additions and 3 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required (VERSION 2.6)
 project (qcint C)
-set(qcint_VERSION "3.0.11")
+set(qcint_VERSION "3.0.12")
 
 if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
   set(CMAKE_BUILD_TYPE RELWITHDEBINFO)

diff --git a/ChangeLog b/ChangeLog
@@ -1,3 +1,6 @@
+Version 3.0.12  (2018-05-01):
+	* New integrals < sigma dot p i | r | sigma dot p j >
+	* Fix the undefined int64_t type in Fortran interface
 Version 3.0.11  (2018-03-23):
 	* Export breit integrals
 Version 3.0.10  (2018-03-20):

diff --git a/README.md b/README.md
@@ -3,9 +3,9 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 3.0.11
+version 3.0.12
 
-2018-03-23
+2018-05-01
 
 
 What is qcint

diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -64,6 +64,7 @@
   '("int1e_spnucsp"             (sigma dot p \| nuc \| sigma dot p))
   '("int1e_sprinvsp"            (sigma dot p \| rinv \| sigma dot p))
   '("int1e_srnucsr"             (sigma dot r \| nuc \| sigma dot r))
+  '("int1e_sprsp"               (sigma dot p \| rc \| sigma dot p))
   '("int1e_govlp"               (g \|))
   '("int1e_gnuc"                (g \| nuc \|))
   '("int1e_cg_sa10sa01"         (.5 sigma cross rc \| sigma cross nabla-rinv \|))

diff --git a/src/autocode/intor3.c b/src/autocode/intor3.c
@@ -673,6 +673,108 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e);
 } // int1e_srnucsr_spinor
 ALL_CINT1E(int1e_srnucsr)
 //ALL_CINT1E_FORTRAN_(cint1e_srnucsr)
+/* <SIGMA DOT P i|RC |SIGMA DOT P j> */
+static void CINTgout1e_int1e_sprsp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
+CINTg1e_ovlp(g, envs, count);
+int nf = envs->nf;
+int nfc = nf * 12;
+int ix, iy, iz, 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;
+double *RESTRICT g4 = g3  + envs->g_size * 3 * SIMDD;
+double *RESTRICT g5 = g4  + envs->g_size * 3 * SIMDD;
+double *RESTRICT g6 = g5  + envs->g_size * 3 * SIMDD;
+double *RESTRICT g7 = g6  + envs->g_size * 3 * SIMDD;
+double drj[3];
+drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0];
+drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1];
+drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2];
+__MD r1;
+__MD rs[27];
+G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0);
+G1E_RCJ(g2, g0, envs->i_l+1, envs->j_l+1, 0);
+G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0);
+G1E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0);
+G1E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0);
+G1E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0);
+G1E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0);
+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(g7+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[1] = MM_LOAD(g6+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[2] = MM_LOAD(g6+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
+rs[3] = MM_LOAD(g5+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[4] = MM_LOAD(g4+ix*SIMDD) * MM_LOAD(g3+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[5] = MM_LOAD(g4+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
+rs[6] = MM_LOAD(g5+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
+rs[7] = MM_LOAD(g4+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
+rs[8] = MM_LOAD(g4+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g3+iz*SIMDD);
+rs[9] = MM_LOAD(g3+ix*SIMDD) * MM_LOAD(g4+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[10] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g5+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[11] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g4+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
+rs[12] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g6+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[13] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g7+iy*SIMDD) * MM_LOAD(g0+iz*SIMDD);
+rs[14] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g6+iy*SIMDD) * MM_LOAD(g1+iz*SIMDD);
+rs[15] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g4+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
+rs[16] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g5+iy*SIMDD) * MM_LOAD(g2+iz*SIMDD);
+rs[17] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g4+iy*SIMDD) * MM_LOAD(g3+iz*SIMDD);
+rs[18] = MM_LOAD(g3+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g4+iz*SIMDD);
+rs[19] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g4+iz*SIMDD);
+rs[20] = MM_LOAD(g2+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g5+iz*SIMDD);
+rs[21] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g4+iz*SIMDD);
+rs[22] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g3+iy*SIMDD) * MM_LOAD(g4+iz*SIMDD);
+rs[23] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g2+iy*SIMDD) * MM_LOAD(g5+iz*SIMDD);
+rs[24] = MM_LOAD(g1+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g6+iz*SIMDD);
+rs[25] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g1+iy*SIMDD) * MM_LOAD(g6+iz*SIMDD);
+rs[26] = MM_LOAD(g0+ix*SIMDD) * MM_LOAD(g0+iy*SIMDD) * MM_LOAD(g7+iz*SIMDD);
+GOUT_SCATTER(gout, n*12+0, MM_SET1(0.));
+r1 = + rs[18] - rs[2]; GOUT_SCATTER(gout, n*12+1, r1);
+r1 = + rs[1] - rs[9]; GOUT_SCATTER(gout, n*12+2, r1);
+r1 = + rs[0] + rs[10] + rs[20]; GOUT_SCATTER(gout, n*12+3, r1);
+r1 = + rs[14] - rs[22]; GOUT_SCATTER(gout, n*12+4, r1);
+GOUT_SCATTER(gout, n*12+5, MM_SET1(0.));
+r1 = + rs[4] - rs[12]; GOUT_SCATTER(gout, n*12+6, r1);
+r1 = + rs[3] + rs[13] + rs[23]; GOUT_SCATTER(gout, n*12+7, r1);
+r1 = + rs[17] - rs[25]; GOUT_SCATTER(gout, n*12+8, r1);
+r1 = + rs[24] - rs[8]; GOUT_SCATTER(gout, n*12+9, r1);
+GOUT_SCATTER(gout, n*12+10, MM_SET1(0.));
+r1 = + rs[6] + rs[16] + rs[26]; GOUT_SCATTER(gout, n*12+11, r1);
+}}
+void int1e_sprsp_optimizer(CINTOpt **opt, int *atm, int natm, int *bas, int nbas, double *env) {
+int ng[] = {1, 2, 0, 0, 3, 4, 1, 3};
+CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env);
+}
+int int1e_sprsp_cart(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {1, 2, 0, 0, 3, 4, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_sprsp;
+return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_cart_1e);
+} // int1e_sprsp_cart
+int int1e_sprsp_sph(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {1, 2, 0, 0, 3, 4, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_sprsp;
+return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_sph_1e);
+} // int1e_sprsp_sph
+int int1e_sprsp_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, 2, 0, 0, 3, 4, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_sprsp;
+return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_1e);
+} // int1e_sprsp_spinor
+ALL_CINT1E(int1e_sprsp)
+//ALL_CINT1E_FORTRAN_(cint1e_sprsp)
 /* <G i|OVLP |j> */
 static void CINTgout1e_int1e_govlp(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
 CINTg1e_ovlp(g, envs, count);