TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-01 02:45:43 +02:00
Code Issues Projects Releases Wiki Activity

Fix fortran strings in trexio interface

Browse Source
This commit is contained in:
Anthony Scemama 2022-02-18 01:24:37 +01:00
parent 2ffcf25492
commit 73399e24ec
4 changed files with 106 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

28
.github/workflows/test-build.yml vendored
View File

@ -40,7 +40,9 @@ jobs:
- name: Build QMCkl
run: |
./autogen.sh
./configure --enable-silent-rules --enable-debug
mkdir _build
cd _build
../configure --enable-silent-rules --enable-debug
make -j 4
- name: Run test
@ -72,7 +74,7 @@ jobs:
- uses: actions/checkout@v2
- name: install dependencies
run: brew install emacs hdf5 automake pkg-config
- name: Symlink gfortran (macOS)
if: runner.os == 'macOS'
run: |
@ -89,6 +91,28 @@ jobs:
git clone https://github.com/TREX-CoE/trexio.git
cd trexio
./autogen.sh
mkdir _build
cd _build
../configure --enable-silent-rules
make -j 4
- name: Run test
run: make -j 4 check
- name: Archive test log file
if: failure()
uses: actions/upload-artifact@v2
with:
name: test-report-ubuntu
path: test-suite.log
- name: Dist test
run: make distcheck
- name: Archive test log file
if: failure()
uses: actions/upload-artifact@v2
with:
./configure --prefix=${PWD}/_install --enable-silent-rules
make -j 4
make install

66
org/qmckl_ao.org
View File

@ -2822,6 +2822,72 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context,
end interface
#+end_src
Uses the give array to compute the VGL.
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
double* const ao_vgl,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
double* const ao_vgl,
const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT,
"qmckl_get_ao_basis_ao_vgl",
NULL);
}
qmckl_exit_code rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int64_t sze = ctx->ao_basis.ao_num * 5 * ctx->point.num;
if (size_max < sze) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_get_ao_basis_ao_vgl",
"input array too small");
}
rc = qmckl_context_touch(context);
if (rc != QMCKL_SUCCESS) return rc;
double* old_array = ctx->ao_basis.ao_vgl;
ctx->ao_basis.ao_vgl = ao_vgl;
rc = qmckl_provide_ao_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
ctx->ao_basis.ao_vgl = old_array;
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_ao_basis_ao_vgl_inplace (context, &
ao_vgl, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
double precision, intent(out) :: ao_vgl(*)
integer (c_int64_t) , intent(in) , value :: size_max
end function qmckl_get_ao_basis_ao_vgl_inplace
end interface
#+end_src
* Radial part
** General functions for Gaussian basis functions

6
org/qmckl_nucleus.org
View File

@ -668,14 +668,14 @@ assert(!qmckl_nucleus_provided(context));
rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*nucl_num);
assert(rc == QMCKL_SUCCESS);
for (size_t k=0 ; k<3 ; ++k) {
for (size_t i=0 ; i<nucl_num ; ++i) {
for (int64_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
}
}
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num);
assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<3*nucl_num ; ++i) {
for (int64_t i=0 ; i<3*nucl_num ; ++i) {
assert( nucl_coord[i] == nucl_coord2[i] );
}
@ -689,7 +689,7 @@ assert(rc == QMCKL_SUCCESS);
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<nucl_num ; ++i) {
for (int64_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_charge[i] == nucl_charge2[i] );
}
assert(qmckl_nucleus_provided(context));

17
org/qmckl_trexio.org
View File

@ -1055,20 +1055,22 @@ qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file)
#+begin_src c :tangle (eval h_func)
qmckl_exit_code
qmckl_trexio_read(const qmckl_context context,
const char* file_name);
const char* file_name,
const int64_t size_max);
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_trexio_read &
(context, file_name) &
(context, file_name, size_max) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char ) , intent(in) :: file_name(*)
integer (c_int64_t) , intent(in) , value :: size_max
character(c_char ) , intent(in) :: file_name(size_max)
end function qmckl_trexio_read
end interface
@ -1076,16 +1078,19 @@ qmckl_trexio_read(const qmckl_context context,
#+begin_src c :tangle (eval c)
qmckl_exit_code
qmckl_trexio_read(const qmckl_context context, const char* file_name)
qmckl_trexio_read(const qmckl_context context, const char* file_name, const int64_t size_max)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_exit_code rc;
char file_name_new[size_max+1];
strncpy(file_name_new, file_name, size_max+1);
file_name_new[size_max] = '\0';
#ifdef HAVE_TREXIO
trexio_t* file = qmckl_trexio_open_X(file_name, &rc);
trexio_t* file = qmckl_trexio_open_X(file_name_new, &rc);
if (file == NULL) {
trexio_close(file);
return qmckl_failwith( context,
@ -1164,7 +1169,7 @@ strncat(fname, "/chbrclf", 255);
printf("Test file: %s\n", fname);
rc = qmckl_set_electron_walk_num(context, walk_num);
rc = qmckl_trexio_read(context, fname);
rc = qmckl_trexio_read(context, fname, 255);
if (rc != QMCKL_SUCCESS) {
printf("%s\n", qmckl_string_of_error(rc));