diff --git a/ChangeLog b/ChangeLog index 577f8d93..a032be3a 100644 --- a/ChangeLog +++ b/ChangeLog @@ -1,3 +1,5 @@ +Version 3.0.8 (2017-02-14): + * Fix Fortran APIs Version 3.0.7 (2017-01-15): * Add 3-center SOC integrals Version 3.0.6 (2017-12-20): diff --git a/README b/README index 0adc1f69..0925c748 100644 --- a/README +++ b/README @@ -1,8 +1,8 @@ libcint ======= -version 3.0.7 -2018-01-15 +version 3.0.8 +2018-02-14 What is libcint diff --git a/src/c2f.h b/src/c2f.h index d1364a3f..cecb0c76 100644 --- a/src/c2f.h +++ b/src/c2f.h @@ -7,30 +7,34 @@ #define ALL_CINT_FORTRAN_(NAME) \ int c##NAME##_sph_(double *out, int *shls, int *atm, int *natm, \ - int *bas, int *nbas, double *env, CINTOpt *opt) { \ + int *bas, int *nbas, double *env, int64_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ return NAME##_sph(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, opt, NULL); \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ void c##NAME##_sph_optimizer_(CINTOpt **opt, int *atm, int *natm, \ int *bas, int *nbas, double *env) { \ NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ } \ int c##NAME##_cart_(double *out, int *shls, int *atm, int *natm, \ - int *bas, int *nbas, double *env, CINTOpt *opt) { \ + int *bas, int *nbas, double *env, int64_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ return NAME##_cart(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, opt, NULL); \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ void c##NAME##_cart_optimizer_(CINTOpt **opt, int *atm, int *natm, \ int *bas, int *nbas, double *env) { \ NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ } \ int c##NAME##_(double *out, int *shls, int *atm, int *natm, \ - int *bas, int *nbas, double *env, CINTOpt *opt) { \ + int *bas, int *nbas, double *env, int64_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ return NAME##_spinor((double complex *)out, NULL, shls, \ - atm, *natm, bas, *nbas, env, opt, NULL); \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ -void c##NAME##_optimizer_(CINTOpt **opt, int *atm, int *natm, \ +void c##NAME##_optimizer_(int64_t optptr_as_integer8, int *atm, int *natm, \ int *bas, int *nbas, double *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ }