Merge branch 'master' of ssh://github.com/sunqm/qcint

sunqm · Apr 25, 2018 · ef49e8a · ef49e8a
2 parents c8a9730 + 824ccc7
commit ef49e8a
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diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required (VERSION 2.6)
 project (qcint C)
-set(qcint_VERSION "3.0.6")
+set(qcint_VERSION "3.0.11")
 
 if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
   set(CMAKE_BUILD_TYPE RELWITHDEBINFO)

diff --git a/ChangeLog b/ChangeLog
@@ -1,3 +1,13 @@
+Version 3.0.11  (2018-03-23):
+	* Export breit integrals
+Version 3.0.10  (2018-03-20):
+	* New integrals
+	  <i | r p | j>,
+	  <i | r r p | j>,
+	  <i | r p r | j> and
+	  <i | r r r | j>
+Version 3.0.9  (2018-03-08):
+	* New integrals (i |nabla j) and  -1/2 *(i | nabla^2 j)
 Version 3.0.8  (2018-02-14):
 	* Fix Fortran APIs
 Version 3.0.7  (2018-01-15):

diff --git a/README.md b/README.md
@@ -3,9 +3,9 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 3.0.8
+version 3.0.11
 
-2018-02-14
+2018-03-23
 
 
 What is qcint

diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -35,6 +35,10 @@
   '("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_irrr"                ( \| rc rc rc \| ))
 )
 
 (gen-cint "intor2.c"
@@ -109,7 +113,9 @@
 
 (gen-cint "grad1.c"
   '("int1e_ipovlp"              (nabla \|))
+  '("int1e_ovlpip"              (\| nabla))
   '("int1e_ipkin"               (.5 nabla \| p dot p))
+  '("int1e_kinip"               (.5 \| p dot p nabla))
   '("int1e_ipnuc"               (nabla \| nuc \|))
   '("int1e_iprinv"              (nabla \| rinv \|))
   '("int1e_rinv"                (\| rinv \|))

diff --git a/src/autocode/grad1.c b/src/autocode/grad1.c
@@ -85,6 +85,59 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
 } // int1e_ipovlp_spinor
 ALL_CINT1E(int1e_ipovlp)
 //ALL_CINT1E_FORTRAN_(cint1e_ipovlp)
+/* <i|OVLP |NABLA j> */
+static void CINTgout1e_int1e_ovlpip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
+CINTg1e_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_J(g1, g0, envs->i_l+0, envs->j_l+0, 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(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 int1e_ovlpip_optimizer(CINTOpt **opt, int *atm, int natm, int *bas, int nbas, double *env) {
+int ng[] = {0, 1, 0, 0, 1, 1, 1, 3};
+CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env);
+}
+int int1e_ovlpip_cart(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {0, 1, 0, 0, 1, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_ovlpip;
+return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_cart_1e);
+} // int1e_ovlpip_cart
+int int1e_ovlpip_sph(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {0, 1, 0, 0, 1, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_ovlpip;
+return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_sph_1e);
+} // int1e_ovlpip_sph
+int int1e_ovlpip_spinor(double complex *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {0, 1, 0, 0, 1, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_ovlpip;
+return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
+} // int1e_ovlpip_spinor
+ALL_CINT1E(int1e_ovlpip)
+//ALL_CINT1E_FORTRAN_(cint1e_ovlpip)
 /* <NABLA i|OVLP |P DOT P j> */
 static void CINTgout1e_int1e_ipkin(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
 CINTg1e_ovlp(g, envs, count);
@@ -177,6 +230,98 @@ return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
 } // int1e_ipkin_spinor
 ALL_CINT1E(int1e_ipkin)
 //ALL_CINT1E_FORTRAN_(cint1e_ipkin)
+/* <i|OVLP |P DOT P NABLA j> */
+static void CINTgout1e_int1e_kinip(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
+CINTg1e_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;
+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;
+__MD r1;
+__MD rs[27];
+G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0);
+G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0);
+G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0);
+G1E_D_J(g4, g0, envs->i_l+0, envs->j_l+2, 0);
+G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0);
+G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0);
+G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 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);
+r1 = - rs[0] - rs[12] - rs[24]; GOUT_SCATTER(gout, n*3+0, r1);
+r1 = - rs[1] - rs[13] - rs[25]; GOUT_SCATTER(gout, n*3+1, r1);
+r1 = - rs[2] - rs[14] - rs[26]; GOUT_SCATTER(gout, n*3+2, r1);
+}}
+void int1e_kinip_optimizer(CINTOpt **opt, int *atm, int natm, int *bas, int nbas, double *env) {
+int ng[] = {0, 3, 0, 0, 3, 1, 1, 3};
+CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env);
+}
+int int1e_kinip_cart(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {0, 3, 0, 0, 3, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_kinip;
+envs.common_factor *= 0.5;
+return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_cart_1e);
+} // int1e_kinip_cart
+int int1e_kinip_sph(double *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {0, 3, 0, 0, 3, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_kinip;
+envs.common_factor *= 0.5;
+return CINT1e_drv(out, dims, &envs, opt, cache, &c2s_sph_1e);
+} // int1e_kinip_sph
+int int1e_kinip_spinor(double complex *out, int *dims, int *shls,
+int *atm, int natm, int *bas, int nbas, double *env, CINTOpt *opt, double *cache) {
+int ng[] = {0, 3, 0, 0, 3, 1, 1, 3};
+CINTEnvVars envs;
+CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
+envs.f_gout = &CINTgout1e_int1e_kinip;
+envs.common_factor *= 0.5;
+return CINT1e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_1e);
+} // int1e_kinip_spinor
+ALL_CINT1E(int1e_kinip)
+//ALL_CINT1E_FORTRAN_(cint1e_kinip)
 /* <NABLA i|NUC |j> */
 static void CINTgout1e_int1e_ipnuc(double *gout, double *g, int *idx, CINTEnvVars *envs, int count) {
 int nf = envs->nf;