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Extended error arg list to 20 and restored nuclear charge test. #15

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This commit is contained in:
vijay gopal chilkuri 2021-05-26 14:21:11 +05:30
parent 937d7aa9eb
commit 7924600602
3 changed files with 132 additions and 4 deletions
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8
org/qmckl.org
View File

@ -211,8 +211,8 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
included in the private header file which defines the type of the included in the private header file which defines the type of the
context. Header files for private types are suffixed by =_private_type.h= context. Header files for private types are suffixed by =_private_type.h=
and header files for private functions are suffixed by =_private_func.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, Fortran interfaces should also be written in the =*fh_func.f90= file,
and the types definitions should be written in the =*_f_type.f90= file. and the types definitions should be written in the =*fh_type.f90= file.
| File | Scope | Description | | File | Scope | Description |
|--------------------+---------+------------------------------| |--------------------+---------+------------------------------|
@ -220,8 +220,8 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
| =*_func.h= | Public | Function definitions | | =*_func.h= | Public | Function definitions |
| =*_private_type.h= | Private | Type definitions | | =*_private_type.h= | Private | Type definitions |
| =*_private_func.h= | Private | Function definitions | | =*_private_func.h= | Private | Function definitions |
| =*_f_type.f90= | Public | Fortran type definitions | | =*fh_type.f90= | Public | Fortran type definitions |
| =*_f_func.f90= | Public | Fortran function definitions | | =*fh_func.f90= | Public | Fortran function definitions |
** Low-level functions ** Low-level functions

118
org/qmckl_error.org
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@ -88,6 +88,16 @@ typedef int32_t qmckl_exit_code;
| ~QMCKL_INVALID_ARG_8~ | 8 | 'Invalid argument 8' | | ~QMCKL_INVALID_ARG_8~ | 8 | 'Invalid argument 8' |
| ~QMCKL_INVALID_ARG_9~ | 9 | 'Invalid argument 9' | | ~QMCKL_INVALID_ARG_9~ | 9 | 'Invalid argument 9' |
| ~QMCKL_INVALID_ARG_10~ | 10 | 'Invalid argument 10' | | ~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_FAILURE~ | 101 | 'Failure' |
| ~QMCKL_ERRNO~ | 102 | strerror(errno) | | ~QMCKL_ERRNO~ | 102 | strerror(errno) |
| ~QMCKL_INVALID_CONTEXT~ | 103 | 'Invalid context' | | ~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_8 ((qmckl_exit_code) 8)
#define QMCKL_INVALID_ARG_9 ((qmckl_exit_code) 9) #define QMCKL_INVALID_ARG_9 ((qmckl_exit_code) 9)
#define QMCKL_INVALID_ARG_10 ((qmckl_exit_code) 10) #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_FAILURE ((qmckl_exit_code) 101)
#define QMCKL_ERRNO ((qmckl_exit_code) 102) #define QMCKL_ERRNO ((qmckl_exit_code) 102)
#define QMCKL_INVALID_CONTEXT ((qmckl_exit_code) 103) #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_8 = 8
integer(qmckl_exit_code), parameter :: QMCKL_INVALID_ARG_9 = 9 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_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_FAILURE = 101
integer(qmckl_exit_code), parameter :: QMCKL_ERRNO = 102 integer(qmckl_exit_code), parameter :: QMCKL_ERRNO = 102
integer(qmckl_exit_code), parameter :: QMCKL_INVALID_CONTEXT = 103 integer(qmckl_exit_code), parameter :: QMCKL_INVALID_CONTEXT = 103
@ -204,6 +234,94 @@ return '\n'.join(result)
#+end_src #+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 # Source
#+begin_src c :comments org :tangle (eval c) :noweb yes #+begin_src c :comments org :tangle (eval c) :noweb yes
const char* qmckl_string_of_error(const qmckl_exit_code error) { const char* qmckl_string_of_error(const qmckl_exit_code error) {

10
org/qmckl_nucleus.org
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@ -1035,6 +1035,16 @@ qmckl_exit_code qmckl_compute_nucleus_repulsion (
*** Test *** 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: * End of files :noexport: