BUG: truncated precision for doubles [text]

src/test.c

@@ -6,27 +6,31 @@
 
 int test_read();
 int test_write();
-
 int test_h5read();
 int test_h5write();
 
 int main() {
 
+/*============== Main test launcher ================*/
+
   test_h5write();
   test_h5read();
 
   test_write();
   test_read();
+
   return 0 ;
 }
 
-
 int test_h5write() {
-  const char* file_name = "test_write.h5";
 
+/*======== Test write using HDF5 backend ===========*/
+
+  const char* file_name = "test_write.h5";
   trexio_t* file = NULL;
   trexio_exit_code rc;
 
+  // parameters to be written
   int64_t num = 12;
 
   double coord[36] = {
@@ -44,26 +48,31 @@ int test_h5write() {
   0.00000000 ,  2.47304151 ,  0.00000000 ,
   };
 
+/*================= START OF TEST ==================*/
+
+  // open file in 'write' mode
   file = trexio_open(file_name, 'w', TREXIO_HDF5);
   assert (file != NULL);
 
+  // check that certain data does not exist in the file
   rc = trexio_has_nucleus_num(file);
   assert (rc == TREXIO_HAS_NOT);
   rc = trexio_has_nucleus_coord(file);
   assert (rc == TREXIO_HAS_NOT);
 
-  // works: try writing info in an empty file
+  // write info in an empty file
   rc = trexio_write_nucleus_num(file,num);
   assert (rc == TREXIO_SUCCESS);
   rc = trexio_write_nucleus_coord(file,coord);
   assert (rc == TREXIO_SUCCESS);
 
+  // check if the written data exists in the file
   rc = trexio_has_nucleus_num(file);
   assert (rc == TREXIO_SUCCESS);
   rc = trexio_has_nucleus_coord(file);
   assert (rc == TREXIO_SUCCESS);
 
-  // should not work: try to rewrite the nucleus_num
+  // should not work: try to overwrite the nucleus_num
   rc = trexio_write_nucleus_num(file,25);
   assert (rc != TREXIO_SUCCESS);
 
@@ -71,82 +80,94 @@ int test_h5write() {
   rc = trexio_close(file);
   assert (rc == TREXIO_SUCCESS);
 
+  // open file again in 'append' mode
   file = trexio_open(file_name, 'a', TREXIO_HDF5);
   assert (file != NULL);
   
-  // works: try to read the nucleus_num from existing file
+  // read the nucleus_num from existing file
   rc = trexio_read_nucleus_num(file,&num);
   assert (rc == TREXIO_SUCCESS);
   assert (num == 12);
 
-  // works: try to rewrite the nucleus_coord
+  // overwrite the nucleus_coord
   coord[0] = 666.666;
   rc = trexio_write_nucleus_coord(file,coord);
   assert (rc == TREXIO_SUCCESS);
 
+  // close current session
   rc = trexio_close(file);
   assert (rc == TREXIO_SUCCESS);
 
+/*================= END OF TEST ==================*/
+
   return 0;
 }
 
 int test_h5read() {
-  const char* file_name = "test_write.h5";
 
+/*========= Test read using HDF5 backend ===========*/
+
+  const char* file_name = "test_write.h5";
   trexio_t* file = NULL;
   trexio_exit_code rc;
 
   int64_t num;
   double* coord;
 
-  // test reading existing file [created by test_h5write()], should work
+/*================= START OF TEST ==================*/
+
+  // open existing file on 'read' mode [created by test_h5write()]
   file = trexio_open(file_name, 'r', TREXIO_HDF5);
   assert (file != NULL);
 
+  // read nucleus_num
   rc = trexio_read_nucleus_num(file,&num);
   assert (rc == TREXIO_SUCCESS);
   assert (num == 12);
 
+  // read nucleus_coord
   coord = (double*) calloc(3*num, sizeof(double));
   rc = trexio_read_nucleus_coord(file,coord);
   assert (rc == TREXIO_SUCCESS);
 
   double x = coord[30] - 2.14171677;
-  assert( x*x < 1.e-12);
+  assert( x*x < 1.e-14);
 
+  // close current session
   rc = trexio_close(file);
   assert (rc == TREXIO_SUCCESS);
 
-  // test reading non-existing file, should fail and return NULL
+  // read non-existing file, should fail and return NULL
   const char* file_name2 = "test_nonexisting.h5";
   trexio_t* file2 = NULL;
 
   file2 = trexio_open(file_name2, 'r', TREXIO_HDF5);
   assert (file2 == NULL);
 
-  // test appending non-existing file, should fail and return NULL
+  // append non-existing file, should fail and return NULL
   trexio_t* file3 = NULL;
 
   file3 = trexio_open(file_name2, 'a', TREXIO_HDF5);
   assert (file3 == NULL);
 
-  free(coord);
+/*================= END OF TEST =====================*/
 
+  free(coord);
   return 0;
 }
 
 
 int test_write() {
-  const char* file_name = "trexio_test";
 
+/*========= Test write using TEXT backend ===========*/
+
+  const char* file_name = "trexio_test";
   trexio_t* file = NULL;
   trexio_exit_code rc;
 
-
+  // parameters to be written
   int64_t num = 12;
-
   double charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.};
-
   double coord[36] = {
   0.00000000 ,  1.39250319 ,  0.00000000 ,
  -1.20594314 ,  0.69625160 ,  0.00000000 ,
@@ -162,6 +183,8 @@ int test_write() {
   0.00000000 ,  2.47304151 ,  0.00000000 ,
   };
 
+/*================= START OF TEST ==================*/
+
   file = trexio_open(file_name, 'w', TREXIO_TEXT);
   assert (file != NULL);
 
@@ -187,12 +210,16 @@ int test_write() {
   rc = trexio_close(file);
   assert (rc == TREXIO_SUCCESS);
 
+/*================= END OF TEST =====================*/
+
   return 0;
 }
 
 int test_read() {
-  const char* file_name = "trexio_test";
 
+/*========= Test read using TEXT backend ===========*/
+	
+  const char* file_name = "trexio_test";
   trexio_t* file = NULL;
   trexio_exit_code rc;
 
@@ -200,6 +227,8 @@ int test_read() {
   double* charge;
   double* coord;
 
+/*================= START OF TEST ==================*/
+
   file = trexio_open(file_name, 'r', TREXIO_TEXT);
   assert (file != NULL);
 
@@ -217,14 +246,15 @@ int test_read() {
   assert (rc == TREXIO_SUCCESS);
 
   double x = coord[30] - 2.14171677;
-  assert( x*x < 1.e-12);
+  assert(x*x < 1.e-14);
 
   rc = trexio_close(file);
   assert (rc == TREXIO_SUCCESS);
 
+/*================= END OF TEST =====================*/
+
   free(charge);
   free(coord);
-
   return 0;
 }
 

src/test.f90

@@ -6,6 +6,8 @@ program test_trexio
 end program test_trexio
 
 subroutine test_write()
+
+! ============ Test write functionality =============== !
    
   use trexio
   implicit none
@@ -18,20 +20,23 @@ subroutine test_write()
   double precision :: charge(12)
   double precision :: coord(36)
 
+  ! parameters to be written
   num = 12
   charge = (/6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
-  coord = (/ 0.00000000 ,  1.39250319 ,  0.00000000 , &
+  coord = (/ 0.00000000d0,  1.39250319d0 ,  0.00000000d0 , &
-            -1.20594314 ,  0.69625160 ,  0.00000000 , &
+            -1.20594314d0,  0.69625160d0 ,  0.00000000d0 , &
-            -1.20594314 , -0.69625160 ,  0.00000000 , &
+            -1.20594314d0, -0.69625160d0 ,  0.00000000d0 , &
-             0.00000000 , -1.39250319 ,  0.00000000 , &
+             0.00000000d0, -1.39250319d0 ,  0.00000000d0 , &
-             1.20594314 , -0.69625160 ,  0.00000000 , &
+             1.20594314d0, -0.69625160d0 ,  0.00000000d0 , &
-             1.20594314 ,  0.69625160 ,  0.00000000 , &
+             1.20594314d0,  0.69625160d0 ,  0.00000000d0 , &
-            -2.14171677 ,  1.23652075 ,  0.00000000 , &
+            -2.14171677d0,  1.23652075d0 ,  0.00000000d0 , &
-            -2.14171677 , -1.23652075 ,  0.00000000 , &
+            -2.14171677d0, -1.23652075d0 ,  0.00000000d0 , &
-             0.00000000 , -2.47304151 ,  0.00000000 , &
+             0.00000000d0, -2.47304151d0 ,  0.00000000d0 , &
-             2.14171677 , -1.23652075 ,  0.00000000 , &
+             2.14171677d0, -1.23652075d0 ,  0.00000000d0 , &
-             2.14171677 ,  1.23652075 ,  0.00000000 , &
+             2.14171677d0,  1.23652075d0 ,  0.00000000d0 , &
-             0.00000000 ,  2.47304151 ,  0.00000000 /)
+             0.00000000d0,  2.47304151d0 ,  0.00000000d0 /)
+
+! ================= START OF TEST ===================== !
 
   trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT)
 !  trex_file = trexio_open('test_hdf5_fort.h5', 'w', TREXIO_HDF5)
@@ -75,10 +80,14 @@ subroutine test_write()
 !  rc = trexio_close(trex_file)
 !  if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE' 
 
+! ================= END OF TEST ===================== !
+
 end subroutine test_write
 
 subroutine test_read()
 
+! ============ Test read functionality =============== !
+
   use trexio
   implicit none
 
@@ -92,6 +101,8 @@ subroutine test_read()
 
   num = 12
 
+! ================= START OF TEST ===================== !
+
   trex_file = trexio_open('trexio_test_fort', 'r', TREXIO_TEXT)
 !  trex_file = trexio_open('test_hdf5_fort.h5', 'r', TREXIO_HDF5)
 
@@ -101,14 +112,16 @@ subroutine test_read()
 
   rc = trexio_read_nucleus_charge(trex_file, charge)
    
-  if (rc == TREXIO_SUCCESS .and. (abs (charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
+  if (rc == TREXIO_SUCCESS .and. (abs(charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
 
   rc = trexio_read_nucleus_coord(trex_file, coord)
-   
+
-  if (rc == TREXIO_SUCCESS .and. (abs (coord(2,1) - 1.39250319) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD'
+  if (rc == TREXIO_SUCCESS .and. (abs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD'
 
   rc = trexio_close(trex_file)
   if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE' 
 
+! ================= END OF TEST ===================== !
+
 end subroutine test_read