diff --git a/org/qmckl.org b/org/qmckl.org index 976d4f5..2533b05 100644 --- a/org/qmckl.org +++ b/org/qmckl.org @@ -211,8 +211,8 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out included in the private header file which defines the type of the context. Header files for private types are suffixed by =_private_type.h= and header files for private functions are suffixed by =_private_func.h=. - Fortran interfaces should also be written in the =*_f_func.f90= file, - and the types definitions should be written in the =*_f_type.f90= file. + Fortran interfaces should also be written in the =*fh_func.f90= file, + and the types definitions should be written in the =*fh_type.f90= file. | File | Scope | Description | |--------------------+---------+------------------------------| @@ -220,8 +220,8 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out | =*_func.h= | Public | Function definitions | | =*_private_type.h= | Private | Type definitions | | =*_private_func.h= | Private | Function definitions | - | =*_f_type.f90= | Public | Fortran type definitions | - | =*_f_func.f90= | Public | Fortran function definitions | + | =*fh_type.f90= | Public | Fortran type definitions | + | =*fh_func.f90= | Public | Fortran function definitions | ** Low-level functions diff --git a/org/qmckl_error.org b/org/qmckl_error.org index bed5c7d..0d50308 100644 --- a/org/qmckl_error.org +++ b/org/qmckl_error.org @@ -88,6 +88,16 @@ typedef int32_t qmckl_exit_code; | ~QMCKL_INVALID_ARG_8~ | 8 | 'Invalid argument 8' | | ~QMCKL_INVALID_ARG_9~ | 9 | 'Invalid argument 9' | | ~QMCKL_INVALID_ARG_10~ | 10 | 'Invalid argument 10' | + | ~QMCKL_INVALID_ARG_11~ | 11 | 'Invalid argument 11' | + | ~QMCKL_INVALID_ARG_12~ | 12 | 'Invalid argument 12' | + | ~QMCKL_INVALID_ARG_13~ | 13 | 'Invalid argument 13' | + | ~QMCKL_INVALID_ARG_14~ | 14 | 'Invalid argument 14' | + | ~QMCKL_INVALID_ARG_15~ | 15 | 'Invalid argument 15' | + | ~QMCKL_INVALID_ARG_16~ | 16 | 'Invalid argument 16' | + | ~QMCKL_INVALID_ARG_17~ | 17 | 'Invalid argument 17' | + | ~QMCKL_INVALID_ARG_18~ | 18 | 'Invalid argument 18' | + | ~QMCKL_INVALID_ARG_19~ | 19 | 'Invalid argument 19' | + | ~QMCKL_INVALID_ARG_20~ | 20 | 'Invalid argument 20' | | ~QMCKL_FAILURE~ | 101 | 'Failure' | | ~QMCKL_ERRNO~ | 102 | strerror(errno) | | ~QMCKL_INVALID_CONTEXT~ | 103 | 'Invalid context' | @@ -136,6 +146,16 @@ return '\n'.join(result) #define QMCKL_INVALID_ARG_8 ((qmckl_exit_code) 8) #define QMCKL_INVALID_ARG_9 ((qmckl_exit_code) 9) #define QMCKL_INVALID_ARG_10 ((qmckl_exit_code) 10) + #define QMCKL_INVALID_ARG_11 ((qmckl_exit_code) 11) + #define QMCKL_INVALID_ARG_12 ((qmckl_exit_code) 12) + #define QMCKL_INVALID_ARG_13 ((qmckl_exit_code) 13) + #define QMCKL_INVALID_ARG_14 ((qmckl_exit_code) 14) + #define QMCKL_INVALID_ARG_15 ((qmckl_exit_code) 15) + #define QMCKL_INVALID_ARG_16 ((qmckl_exit_code) 16) + #define QMCKL_INVALID_ARG_17 ((qmckl_exit_code) 17) + #define QMCKL_INVALID_ARG_18 ((qmckl_exit_code) 18) + #define QMCKL_INVALID_ARG_19 ((qmckl_exit_code) 19) + #define QMCKL_INVALID_ARG_20 ((qmckl_exit_code) 20) #define QMCKL_FAILURE ((qmckl_exit_code) 101) #define QMCKL_ERRNO ((qmckl_exit_code) 102) #define QMCKL_INVALID_CONTEXT ((qmckl_exit_code) 103) @@ -157,6 +177,16 @@ return '\n'.join(result) integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_8 = 8 integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_9 = 9 integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_10 = 10 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_11 = 11 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_12 = 12 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_13 = 13 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_14 = 14 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_15 = 15 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_16 = 16 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_17 = 17 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_18 = 18 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_19 = 19 + integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_20 = 20 integer(qmckl_exit_code), parameter :: QMCKL_FAILURE = 101 integer(qmckl_exit_code), parameter :: QMCKL_ERRNO = 102 integer(qmckl_exit_code), parameter :: QMCKL_INVALID_CONTEXT = 103 @@ -204,6 +234,94 @@ return '\n'.join(result) #+end_src + #+RESULTS: cases + #+begin_example + case QMCKL_SUCCESS: + return "Success"; + break; + case QMCKL_INVALID_ARG_1: + return "Invalid argument 1"; + break; + case QMCKL_INVALID_ARG_2: + return "Invalid argument 2"; + break; + case QMCKL_INVALID_ARG_3: + return "Invalid argument 3"; + break; + case QMCKL_INVALID_ARG_4: + return "Invalid argument 4"; + break; + case QMCKL_INVALID_ARG_5: + return "Invalid argument 5"; + break; + case QMCKL_INVALID_ARG_6: + return "Invalid argument 6"; + break; + case QMCKL_INVALID_ARG_7: + return "Invalid argument 7"; + break; + case QMCKL_INVALID_ARG_8: + return "Invalid argument 8"; + break; + case QMCKL_INVALID_ARG_9: + return "Invalid argument 9"; + break; + case QMCKL_INVALID_ARG_10: + return "Invalid argument 10"; + break; + case QMCKL_INVALID_ARG_11: + return "Invalid argument 11"; + break; + case QMCKL_INVALID_ARG_12: + return "Invalid argument 12"; + break; + case QMCKL_INVALID_ARG_13: + return "Invalid argument 13"; + break; + case QMCKL_INVALID_ARG_14: + return "Invalid argument 14"; + break; + case QMCKL_INVALID_ARG_15: + return "Invalid argument 15"; + break; + case QMCKL_INVALID_ARG_16: + return "Invalid argument 16"; + break; + case QMCKL_INVALID_ARG_17: + return "Invalid argument 17"; + break; + case QMCKL_INVALID_ARG_18: + return "Invalid argument 18"; + break; + case QMCKL_INVALID_ARG_19: + return "Invalid argument 19"; + break; + case QMCKL_INVALID_ARG_20: + return "Invalid argument 20"; + break; + case QMCKL_FAILURE: + return "Failure"; + break; + case QMCKL_ERRNO: + return strerror(errno); + break; + case QMCKL_INVALID_CONTEXT: + return "Invalid context"; + break; + case QMCKL_ALLOCATION_FAILED: + return "Allocation failed"; + break; + case QMCKL_DEALLOCATION_FAILED: + return "De-allocation failed"; + break; + case QMCKL_NOT_PROVIDED: + return "Not provided"; + break; + case QMCKL_INVALID_EXIT_CODE: + return "Invalid exit code"; + break; + #+end_example + # Source #+begin_src c :comments org :tangle (eval c) :noweb yes const char* qmckl_string_of_error(const qmckl_exit_code error) { diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index e915064..8bd2893 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -1035,6 +1035,16 @@ qmckl_exit_code qmckl_compute_nucleus_repulsion ( *** Test + #+begin_src c :tangle (eval c_test) +/* Reference input data */ + +assert(qmckl_nucleus_provided(context)); + +double rep; +rc = qmckl_get_nucleus_repulsion(context, &rep); +assert(rep - 318.2309879436158 < 1.e-10); + + #+end_src * End of files :noexport: