Fix integral ggkin

CMakeLists.txt

@@ -1,7 +1,7 @@
 cmake_minimum_required (VERSION 2.6)
 project (cint C)
 set(cint_SOVERSION "3")
-set(cint_VERSION "3.0.19")
+set(cint_VERSION "3.0.20")
 
 #set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -g -O2 -DNDEBUG")
 if ("${CMAKE_BUILD_TYPE}" STREQUAL "")

ChangeLog

@@ -1,3 +1,5 @@
+Version 3.0.20  (2020-05-13):
+	* Fix integral ggkin
 Version 3.0.19  (2019-11-30):
 	* support fractional nuclear charges
 Version 3.0.18  (2019-07-02):

README

@@ -1,8 +1,8 @@
 libcint
 =======
 
-version 3.0.19
-2019-11-30
+version 3.0.20
+2020-05-13
 
 
 What is libcint

scripts/auto_intor.cl

@@ -40,7 +40,7 @@
   '("int1e_irrp"                ( \| rc rc nabla \| ))
   '("int1e_irpr"                ( \| rc nabla rc \| ))
   '("int1e_ggovlp"              ( \| g g \|))
-  '("int1e_ggkin"               (.5 \| g g nabla dot nabla \|))
+  '("int1e_ggkin"               (.5 \| g g p dot p \|))
   '("int1e_ggnuc"               ( \| g g nuc \|))
   '("int1e_grjxp"               ( \| g r cross p \|))
   '("int1e_rinv"                (\| rinv \|))

src/autocode/intor1.c

@@ -2779,7 +2779,7 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0);
 } // int1e_ggovlp_spinor
 ALL_CINT1E(int1e_ggovlp)
 ALL_CINT1E_FORTRAN_(int1e_ggovlp)
-/* <i|G G NABLA DOT NABLA |j> */
+/* <i|G G P DOT P |j> */
 void CINTgout1e_int1e_ggkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
 FINT nf = envs->nf;
 FINT ix, iy, iz, n;
@@ -2913,15 +2913,15 @@ s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0];
 s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0];
 s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0];
 s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0];
-gout[n*9+0] += - c[4]*s[72] + 2*c[5]*s[63] - c[8]*s[36] - c[4]*s[76] + 2*c[5]*s[67] - c[8]*s[40] - c[4]*s[80] + 2*c[5]*s[71] - c[8]*s[44];
-gout[n*9+1] += - c[5]*s[54] + c[8]*s[27] + c[3]*s[72] - c[6]*s[45] - c[5]*s[58] + c[8]*s[31] + c[3]*s[76] - c[6]*s[49] - c[5]*s[62] + c[8]*s[35] + c[3]*s[80] - c[6]*s[53];
-gout[n*9+2] += - c[3]*s[63] + c[6]*s[36] + c[4]*s[54] - c[7]*s[27] - c[3]*s[67] + c[6]*s[40] + c[4]*s[58] - c[7]*s[31] - c[3]*s[71] + c[6]*s[44] + c[4]*s[62] - c[7]*s[35];
-gout[n*9+3] += - c[7]*s[18] + c[1]*s[72] + c[8]*s[9] - c[2]*s[63] - c[7]*s[22] + c[1]*s[76] + c[8]*s[13] - c[2]*s[67] - c[7]*s[26] + c[1]*s[80] + c[8]*s[17] - c[2]*s[71];
-gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[18] - c[0]*s[72] - c[8]*s[4] + 2*c[6]*s[22] - c[0]*s[76] - c[8]*s[8] + 2*c[6]*s[26] - c[0]*s[80];
-gout[n*9+5] += - c[6]*s[9] + c[0]*s[63] + c[7]*s[0] - c[1]*s[54] - c[6]*s[13] + c[0]*s[67] + c[7]*s[4] - c[1]*s[58] - c[6]*s[17] + c[0]*s[71] + c[7]*s[8] - c[1]*s[62];
-gout[n*9+6] += - c[1]*s[45] + c[4]*s[18] + c[2]*s[36] - c[5]*s[9] - c[1]*s[49] + c[4]*s[22] + c[2]*s[40] - c[5]*s[13] - c[1]*s[53] + c[4]*s[26] + c[2]*s[44] - c[5]*s[17];
-gout[n*9+7] += - c[2]*s[27] + c[5]*s[0] + c[0]*s[45] - c[3]*s[18] - c[2]*s[31] + c[5]*s[4] + c[0]*s[49] - c[3]*s[22] - c[2]*s[35] + c[5]*s[8] + c[0]*s[53] - c[3]*s[26];
-gout[n*9+8] += - c[0]*s[36] + 2*c[1]*s[27] - c[4]*s[0] - c[0]*s[40] + 2*c[1]*s[31] - c[4]*s[4] - c[0]*s[44] + 2*c[1]*s[35] - c[4]*s[8];
+gout[n*9+0] += + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44];
+gout[n*9+1] += + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53];
+gout[n*9+2] += + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35];
+gout[n*9+3] += + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71];
+gout[n*9+4] += + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80];
+gout[n*9+5] += + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62];
+gout[n*9+6] += + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17];
+gout[n*9+7] += + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26];
+gout[n*9+8] += + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8];
 }}
 void int1e_ggkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) {
 FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9};