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Replaced iso_c_binding by qmckl_constants

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This commit is contained in:
Anthony Scemama 2024-02-23 12:06:13 +01:00
parent 83dea2b773
commit f745899f3a
4 changed files with 47 additions and 67 deletions
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100
org/qmckl_ao.org
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@ -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

4
org/qmckl_blas.org
View File

@ -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

4
org/qmckl_distance.org
View File

@ -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

6
tools/lib.org
View File

@ -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"
, ""