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Fix warnings with Cray ftn

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This commit is contained in:
Anthony Scemama 2024-02-23 11:56:28 +01:00
parent 21f40b3a13
commit 83dea2b773
5 changed files with 17 additions and 16 deletions
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20
org/qmckl_ao.org
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@ -4284,10 +4284,10 @@ function qmckl_ao_power(context, n, X, LMAX, P, ldp) &
integer (qmckl_context), intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: n
integer (c_int64_t) , intent(in) , value :: ldp
real (c_double ) , intent(in) :: X(n)
integer (c_int32_t) , intent(in) :: LMAX(n)
real (c_double ) , intent(out) :: P(ldp,n)
integer (c_int64_t) , intent(in) , value :: ldp
integer(qmckl_exit_code) :: info
integer(c_int64_t) :: i,k
@ -4339,10 +4339,10 @@ end function qmckl_ao_power
integer (qmckl_context), intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: n
integer (c_int64_t) , intent(in) , value :: ldp
real (c_double ) , intent(in) :: X(n)
integer (c_int32_t) , intent(in) :: LMAX(n)
real (c_double ) , intent(out) :: P(ldp,n)
integer (c_int64_t) , intent(in) , value :: ldp
end function qmckl_ao_power
end interface
@ -4679,10 +4679,10 @@ end function qmckl_ao_polynomial_vgl_doc
real (c_double ) , intent(in) :: R(3)
integer (c_int32_t) , intent(in) , value :: lmax
integer (c_int64_t) , intent(inout) :: n
integer (c_int32_t) , intent(out) :: L(ldl,n)
integer (c_int64_t) , intent(in) , value :: ldl
real (c_double ) , intent(out) :: VGL(ldv,n)
integer (c_int64_t) , intent(in) , value :: ldv
integer (c_int32_t) , intent(out) :: L(ldl,n)
real (c_double ) , intent(out) :: VGL(ldv,n)
end function qmckl_ao_polynomial_vgl_doc
end interface
@ -4704,11 +4704,11 @@ end function qmckl_ao_polynomial_vgl_doc
real (c_double ) , intent(in) :: X(3)
real (c_double ) , intent(in) :: R(3)
integer (c_int32_t) , intent(in) , value :: lmax
integer (c_int64_t) , intent(inout) :: n
integer (c_int32_t) , intent(out) :: L(ldl,n)
integer (c_int64_t) , intent(inout) :: n
integer (c_int64_t) , intent(in) , value :: ldl
real (c_double ) , intent(out) :: VGL(ldv,n)
integer (c_int64_t) , intent(in) , value :: ldv
integer (c_int32_t) , intent(out) :: L(ldl,n)
real (c_double ) , intent(out) :: VGL(ldv,n)
end function qmckl_ao_polynomial_vgl
end interface
@ -5226,10 +5226,10 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
real (c_double ) , intent(in) :: R(3)
integer (c_int32_t) , intent(in) , value :: lmax
integer (c_int64_t) , intent(inout) :: n
integer (c_int32_t) , intent(out) :: L(ldl,n)
integer (c_int64_t) , intent(in) , value :: ldl
real (c_double ) , intent(out) :: VGL(ldv,5)
integer (c_int64_t) , intent(in) , value :: ldv
integer (c_int32_t) , intent(out) :: L(ldl,n)
real (c_double ) , intent(out) :: VGL(ldv,5)
end function qmckl_ao_polynomial_transp_vgl
end interface
@ -6879,8 +6879,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
}
break;
}
} else {
/*
} else {
for (int64_t il=0 ; il<n ; ++il) {
ao_vgl_1[il] = 0.0;
ao_vgl_2[il] = 0.0;

1
org/qmckl_context.org
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@ -222,7 +222,6 @@ qmckl_context_touch(const qmckl_context context)
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
// ctx->electron.walker_old = ctx->electron.walker;
ctx->date += 1UL;
ctx->point.date = ctx-> date;
return QMCKL_SUCCESS;

4
org/qmckl_electron.org
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@ -334,6 +334,10 @@ qmckl_set_electron_coord(qmckl_context context,
ctx->electron.walker.num = walk_num;
memcpy(&(ctx->electron.walker.point), &(ctx->point), sizeof(qmckl_point_struct));
// If it is the first time we set the electrons, we set also walkers_old.
if (ctx->electron.walker_old.num == 0) {
qmckl_set_electron_coord(context, transp, walk_num, coord, size_max);
}
return QMCKL_SUCCESS;
}

7
org/qmckl_jastrow_champ.org
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@ -6630,8 +6630,9 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
end do
end do
! prepare the actual een table
een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
! Not necessary: should be set to zero by qmckl_malloc
! een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
do l = 1, cord_num
kappa_l = - dble(l) * rescale_factor_ee
do j = 1, elec_num
@ -7162,8 +7163,6 @@ integer function qmckl_compute_een_rescaled_n_f( &
return
endif
! Prepare table of exponentiated distances raised to appropriate power
een_rescaled_n = 0.0d0
do nw = 1, walk_num
! prepare the actual een table

1
tools/build_qmckl_f.sh
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@ -89,7 +89,6 @@ cat << EOF >> ${qmckl_f}
end module qmckl_constants
module qmckl
use, intrinsic :: iso_c_binding
use qmckl_constants
EOF