Version 3.1.1

Fix bug in (py, pz, px) order

CMakeLists.txt

@@ -2,7 +2,7 @@ cmake_minimum_required (VERSION 2.6)
 project (cint C)
 set(cint_VERSION_MAJOR "3")
 set(cint_VERSION_MINOR "1")
-set(cint_VERSION_PATCH "0")
+set(cint_VERSION_PATCH "1")
 set(cint_VERSION_TWEAK "0")
 set(cint_VERSION "${cint_VERSION_MAJOR}.${cint_VERSION_MINOR}.${cint_VERSION_PATCH}")
 set(cint_SOVERSION "${cint_VERSION_MAJOR}")
@@ -94,9 +94,27 @@ endif(WITH_GTG)
 
 if(PYPZPX)
   add_definitions(-DPYPZPX)
-  message("P orbitals are sorted to (py, pz, px)")
+  message("P orbitals convention (py, pz, px)")
+else()
+  message("P orbitals convention (px, py, pz)")
 endif(PYPZPX)
 
+option(WITH_FORTRAN "Fortran interface" on)
+if(WITH_FORTRAN)
+  add_definitions(-DWITH_FORTRAN)
+  message("Enable Fortran interface")
+else()
+  message("Exclude Fortran interface")
+endif(WITH_FORTRAN)
+
+option(WITH_CINT2_INTERFACE "Old libcint (version 2) interface" on)
+if(WITH_CINT2_INTERFACE)
+  add_definitions(-DWITH_CINT2_INTERFACE)
+  message("Enable old cint (version 2) interface")
+else()
+  message("Exclude old cint (version 2) interface")
+endif(WITH_CINT2_INTERFACE)
+
 option(BUILD_SHARED_LIBS "build shared libraries" 1)
 option(ENABLE_EXAMPLE "build examples" 0)
 option(ENABLE_TEST "build tests" 0)

ChangeLog

@@ -1,3 +1,5 @@
+Version 3.1.1  (2020-08-25):
+	* Fix bug in (py, pz, px) order
 Version 3.1.0  (2020-08-25):
 	* Add convention py, pz, px
 Version 3.0.20  (2020-05-13):

README

@@ -1,7 +1,7 @@
 libcint
 =======
 
-version 3.1.0
+version 3.1.1
 2020-08-25
 
 

src/c2f.c

@@ -4,6 +4,7 @@
  * c to fortran interface
  */
 
+#ifdef WITH_FORTRAN
 #include <stdlib.h>
 #include <math.h>
 #include "cint_bas.h"
@@ -146,3 +147,4 @@ void cintdel_optimizer_(CINTOpt **opt)
 {
         cintdel_2e_optimizer_(opt);
 }
+#endif

src/c2f.h

@@ -3,6 +3,7 @@
  *
  */
 
+#ifdef WITH_FORTRAN
 #include "config.h"
 
 #define ALL_CINT_FORTRAN_(NAME) \
@@ -54,3 +55,10 @@ FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \
         return NAME##_spinor((double complex *)out, NULL, shls, \
                              atm, *natm, bas, *nbas, env, NULL, NULL); \
 }
+
+#else
+
+#define ALL_CINT_FORTRAN_(NAME)
+#define ALL_CINT1E_FORTRAN_(NAME)
+
+#endif

src/cart2sph.c

@@ -2993,12 +2993,11 @@ static double *s_ket_cart2spheric1(double *gsph, double *gcart,
 static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l)
 {
 #ifdef PYPZPX
-        double *pgcart = gcart;
         FINT i;
         for (i = 0; i < nket; i++) {
-                gsph[i*nket+0] = gcart[i*nket+1];  // py
-                gsph[i*nket+1] = gcart[i*nket+2];  // pz
-                gsph[i*nket+2] = gcart[i*nket+0];  // px
+                gsph[i*3+0] = gcart[i*3+1];  // py
+                gsph[i*3+1] = gcart[i*3+2];  // pz
+                gsph[i*3+2] = gcart[i*3+0];  // px
         }
         return gsph;
 #else
@@ -8135,8 +8134,18 @@ static double *sph2e_inner(double *gsph, double *gcart,
 {
         FINT n;
         switch (l) {
+#ifdef PYPZPX
+        case 0:
+                return gcart;
+        case 1:
+                for (n = 0; n < ncall; n++) {
+                        p_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l);
+                }
+                break;
+#else
         case 0: case 1:
                 return gcart;
+#endif
         case 2:
                 for (n = 0; n < ncall; n++) {
                         d_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l);

src/misc.h

@@ -26,6 +26,7 @@ double CINTgto_norm(FINT n, double a);
         var = (dtype *)(cache); \
         cache = (double *)(var + n);
 
+#ifdef WITH_CINT2_INTERFACE
 #define ALL_CINT(NAME) \
 FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \
             FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \
@@ -68,3 +69,10 @@ FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \
         return NAME##_spinor((double complex *)out, NULL, shls, \
                              atm, natm, bas, nbas, env, NULL, NULL); \
 }
+
+#else
+
+#define ALL_CINT(NAME)
+#define ALL_CINT1E(NAME)
+
+#endif  // WITH_CINT2_INTERFACE