diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 624a468..5d16eeb 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -233,7 +233,7 @@ qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context, interface integer(c_int32_t) function qmckl_set_ao_basis_$V$ (context, $V$) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -244,7 +244,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_$V$ (context, $V$) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -269,7 +269,7 @@ qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context, interface integer(c_int32_t) function qmckl_set_ao_basis_$V$ (context, & $V$, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -281,7 +281,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_$V$ (context, & $V$, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1214,7 +1214,7 @@ qmckl_set_ao_basis_cartesian (qmckl_context context, interface integer(c_int32_t) function qmckl_set_ao_basis_type (context, & basis_type) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1225,7 +1225,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_shell_num(context, & num) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1236,7 +1236,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_prim_num(context, & num) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1247,7 +1247,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_nucleus_index(context, & idx, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1259,7 +1259,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_num(context, & shell_num, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1271,7 +1271,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_shell_ang_mom(context, & shell_ang_mom, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1283,7 +1283,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_num(context, & shell_prim_num, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1295,7 +1295,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_index(context, & shell_prim_index, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1307,7 +1307,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_shell_factor(context, & shell_factor, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1319,7 +1319,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_exponent(context, & exponent, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1331,7 +1331,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_coefficient(context, & coefficient, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1343,7 +1343,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_prim_factor(context, & prim_factor, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1355,7 +1355,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_ao_num(context, & num) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1366,7 +1366,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_cartesian(context, & cartesian) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -1377,7 +1377,7 @@ end interface interface integer(c_int32_t) function qmckl_set_ao_basis_ao_factor(context, & ao_factor, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2129,7 +2129,7 @@ bool qmckl_ao_basis_provided(const qmckl_context context) { interface integer(c_int32_t) function qmckl_get_ao_basis_type (context, & basis_type) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2140,7 +2140,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_shell_num(context, & num) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2151,7 +2151,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_prim_num(context, & num) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2162,7 +2162,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_nucleus_shell_num(context, & shell_num, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2174,7 +2174,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_nucleus_index(context, & idx, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2186,7 +2186,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_shell_ang_mom(context, & shell_ang_mom, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2198,7 +2198,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_shell_prim_num(context, & shell_prim_num, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2210,7 +2210,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_shell_prim_index(context, & shell_prim_index, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2222,7 +2222,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_shell_factor(context, & shell_factor, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2234,7 +2234,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_exponent(context, & exponent, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2246,7 +2246,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_coefficient(context, & coefficient, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2258,7 +2258,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_prim_factor(context, & prim_factor, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2270,7 +2270,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_ao_num(context, & num) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2281,7 +2281,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_cartesian(context, & cartesian) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -2292,7 +2292,7 @@ end interface interface integer(c_int32_t) function qmckl_get_ao_basis_ao_factor(context, & ao_factor, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -3018,7 +3018,7 @@ qmckl_get_ao_basis_primitive_vgl (qmckl_context context, integer(c_int32_t) function qmckl_get_ao_basis_primitive_vgl & (context, primitive_vgl, size_max) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none @@ -3079,7 +3079,7 @@ qmckl_get_ao_basis_shell_vgl (qmckl_context context, integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl & (context, shell_vgl, size_max) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none @@ -3141,7 +3141,7 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context, interface integer(c_int32_t) function qmckl_get_ao_basis_ao_vgl (context, & ao_vgl, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -3207,7 +3207,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context, 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 + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -3268,7 +3268,7 @@ qmckl_get_ao_basis_ao_value (qmckl_context context, interface integer(c_int32_t) function qmckl_get_ao_basis_ao_value (context, & ao_value, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -3334,7 +3334,7 @@ qmckl_get_ao_basis_ao_value_inplace (qmckl_context context, interface integer(c_int32_t) function qmckl_get_ao_basis_ao_value_inplace (context, & ao_value, size_max) bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none integer (c_int64_t) , intent(in) , value :: context @@ -3395,7 +3395,6 @@ qmckl_ao_gaussian_vgl(const qmckl_context context, #+begin_src f90 :tangle (eval f) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none integer (qmckl_context) , intent(in) , value :: context @@ -3462,7 +3461,6 @@ end function qmckl_ao_gaussian_vgl interface function qmckl_ao_gaussian_vgl(context, & X, R, n, A, VGL, ldv) bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants integer (qmckl_context) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: ldv @@ -3607,8 +3605,6 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl & (context, prim_num, point_num, nucl_num, nucleus_prim_index, coord, nucl_coord, expo, primitive_vgl) & bind(C) result(info) - use, intrinsic :: iso_c_binding - use qmckl_constants use qmckl, only: qmckl_get_numprec_precision @@ -3912,7 +3908,6 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( & expo, coef_normalized, shell_vgl) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants use qmckl, only: qmckl_get_numprec_precision @@ -4277,8 +4272,6 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y)) #+begin_src f90 :tangle (eval f) function qmckl_ao_power(context, n, X, LMAX, P, ldp) & bind(C) result(info) - use, intrinsic :: iso_c_binding - use qmckl_constants implicit none @@ -4333,7 +4326,7 @@ end function qmckl_ao_power integer(qmckl_exit_code) function qmckl_ao_power & (context, n, X, LMAX, P, ldp) & bind(C) - use, intrinsic :: iso_c_binding + use :: qmckl_constants import implicit none @@ -4531,7 +4524,6 @@ qmckl_ao_polynomial_vgl (const qmckl_context context, function qmckl_ao_polynomial_vgl_doc (context, & X, R, lmax, n, L, ldl, VGL, ldv) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none @@ -4670,7 +4662,7 @@ end function qmckl_ao_polynomial_vgl_doc integer(qmckl_exit_code) function qmckl_ao_polynomial_vgl_doc & (context, X, R, lmax, n, L, ldl, VGL, ldv) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none @@ -4696,7 +4688,7 @@ end function qmckl_ao_polynomial_vgl_doc integer(qmckl_exit_code) function qmckl_ao_polynomial_vgl & (context, X, R, lmax, n, L, ldl, VGL, ldv) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none @@ -4787,7 +4779,6 @@ qmckl_ao_polynomial_transp_vgl (const qmckl_context context, function qmckl_ao_polynomial_transp_vgl_doc (context, & X, R, lmax, n, L, ldl, VGL, ldv) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none @@ -5217,7 +5208,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context, integer(qmckl_exit_code) function qmckl_ao_polynomial_transp_vgl & (context, X, R, lmax, n, L, ldl, VGL, ldv) & bind(C) - use, intrinsic :: iso_c_binding + use qmckl_constants import implicit none @@ -5409,7 +5400,6 @@ function qmckl_compute_nucleus_range_gaussian(context, & nucleus_max_ang_mom, shell_prim_index, shell_prim_num, shell_ang_mom, & ao_factor, expo, coef_normalized, nucleus_range) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision implicit none @@ -5570,7 +5560,6 @@ function qmckl_compute_ao_value_doc(context, & nucleus_range, nucleus_max_ang_mom, shell_ang_mom, & ao_factor, shell_vgl, ao_value) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision implicit none @@ -6360,7 +6349,6 @@ function qmckl_compute_ao_vgl_doc(context, & nucleus_range, nucleus_max_ang_mom, shell_ang_mom, & ao_factor, shell_vgl, ao_vgl) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants use qmckl, only : qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision implicit none diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index aae3c5a..cafcb4b 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -979,7 +979,6 @@ double* qmckl_alloc_double_of_tensor(const qmckl_context context, function qmckl_dgemm(context, TransA, TransB, & m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants #ifdef HAVE_LIBQMCKLDGEMM use qmckl_dgemm_tiled_module @@ -1274,7 +1273,6 @@ printf("qmckl_dgemm ok\n"); function qmckl_dgemm_safe(context, TransA, TransB, & m, n, k, alpha, A, size_A, LDA, B, size_B, LDB, beta, C, size_C, LDC) & result(info) bind(C) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none integer (qmckl_context), intent(in) , value :: context @@ -1704,7 +1702,6 @@ print(C.T) function qmckl_adjugate(context, n, A, LDA, B, ldb, det_l) & result(info) bind(C) use qmckl_constants - use, intrinsic :: iso_c_binding implicit none integer (qmckl_context), intent(in) , value :: context @@ -2567,7 +2564,6 @@ printf("qmckl_adjugate ok\n"); function qmckl_adjugate_safe(context, & na, A, size_A, LDA, B, size_B, LDB, det_l) & result(info) bind(C) - use, intrinsic :: iso_c_binding use qmckl_constants use qmckl, only: qmckl_adjugate diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org index 73bf518..324fdd1 100644 --- a/org/qmckl_distance.org +++ b/org/qmckl_distance.org @@ -93,7 +93,6 @@ int main() { function qmckl_distance_sq(context, transa, transb, m, n, & A, LDA, B, LDB, C, LDC) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none @@ -470,7 +469,6 @@ end function test_qmckl_distance_sq function qmckl_distance(context, transa, transb, m, n, & A, LDA, B, LDB, C, LDC) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none integer(qmckl_context), intent(in), value :: context @@ -866,7 +864,6 @@ end function test_qmckl_dist function qmckl_distance_rescaled(context, transa, transb, m, n, & A, LDA, B, LDB, C, LDC, rescale_factor_kappa) & bind(C) result(info) - use, intrinsic :: iso_c_binding use qmckl_constants implicit none integer (qmckl_context), intent(in) , value :: context @@ -1332,7 +1329,6 @@ function qmckl_distance_rescaled_gl(context, transa, transb, m, n, & A, LDA, B, LDB, C, LDC, rescale_factor_kappa) & bind(C) result(info) use qmckl_constants - use, intrinsic :: iso_c_binding implicit none integer(qmckl_exit_code) :: info diff --git a/tools/lib.org b/tools/lib.org index f12003d..3e1cb22 100644 --- a/tools/lib.org +++ b/tools/lib.org @@ -181,7 +181,7 @@ results = [ f"{rettyp_c} function {fname} &" , f" ({args}) &" , " bind(C) result(info)" , "" -, " use, intrinsic :: iso_c_binding" +, " use qmckl_constants" , " implicit none" , "" ] @@ -234,7 +234,7 @@ results = [ f"interface" , f" {rettyp_c} function {fname} &" , f" ({args}) &" , " bind(C)" -, " use, intrinsic :: iso_c_binding" +, " use qmckl_constants" , " import" , " implicit none" , "" @@ -283,7 +283,7 @@ results = [ f"interface" , f" {rettyp_c} function {fname} &" , f" ({args}) &" , " bind(C)" -, " use, intrinsic :: iso_c_binding" +, " use qmckl_constants" , " import" , " implicit none" , ""