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Memory checking

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Anthony Scemama 2021-03-18 18:02:06 +01:00
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src/qmckl.org
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@ -116,8 +116,15 @@ Both files are located in the =include/= directory.
For more guidelines on using Fortran to generate a C interface, see For more guidelines on using Fortran to generate a C interface, see
[[http://fortranwiki.org/fortran/show/Generating+C+Interfaces][this link]]. [[http://fortranwiki.org/fortran/show/Generating+C+Interfaces][this link]].
** Coding rules
The authors should follow the recommendations of the
[[https://wiki.sei.cmu.edu/confluence/display/c/SEI+CERT+C+Coding+Standard][SEI+CERT+C+Coding+Standard]].
- Store a new value in pointers immediately after the memory is
freed
- Free dynamically allocated memory when no longer needed
# Coding style
# # TODO: decide on a coding style # # TODO: decide on a coding style
# To improve readability, we maintain a consistent coding style in # To improve readability, we maintain a consistent coding style in
@ -129,6 +136,7 @@ Both files are located in the =include/= directory.
# Coding style can be automatically checked with [[https://clang.llvm.org/docs/ClangFormat.html][clang-format]]. # Coding style can be automatically checked with [[https://clang.llvm.org/docs/ClangFormat.html][clang-format]].
** Design of the library ** Design of the library
The proposed API should allow the library to: deal with memory transfers The proposed API should allow the library to: deal with memory transfers
@ -251,3 +259,4 @@ Both files are located in the =include/= directory.

281
src/qmckl_ao.org
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@ -1,8 +1,36 @@
#+TITLE: Atomic Orbitals #+TITLE: Atomic Orbitals
#+SETUPFILE: ../docs/theme.setup #+SETUPFILE: ../docs/theme.setup
The routines for the computation of the values, gradients and The atomic basis set is defined as a list of shells. Each shell $s$ is
Laplacian of atomic basis functions are defined here. centered on a nucleus $A$, possesses a given angular momentum $l$ and a
radial function $R_s$. The radial function is a linear combination of
\emph{primitive} functions that can be of type Slater ($p=1$) or
Gaussian ($p=2$):
\[
R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s}
\sum_{k=1}^{N_{\text{prim}}} a_{ks}
\exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right). |
\]
In the case of Gaussian functions, $n_s$ is always zero.
The normalization factor $\mathcal{N}_s$ ensures that all the functions
of the shell are normalized to unity. As this normalization requires
the ability to compute overlap integrals, it should be written in the
file to ensure that the file is self-contained and does not require
the client program to have the ability to compute such integrals.
Atomic orbitals (AOs) are defined as
\[
\chi_i (\mathbf{r}) = P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
\]
where $\theta(i)$ returns the shell on which the AO is expanded,
and $\eta(i)$ denotes which angular function is chosen.
In this section we describe the kernels used to compute the values,
gradients and Laplacian of the atomic basis functions.
* Headers :noexport: * Headers :noexport:
@ -20,40 +48,15 @@ MunitResult test_<<filename()>>() {
context = qmckl_context_create(); context = qmckl_context_create();
#+end_src #+end_src
* Polynomials * Polynomial part
\[ ** Powers of $x-X_i$
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
\]
\begin{eqnarray*} The ~qmckl_ao_power~ function computes all the powers of the ~n~
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & input data up to the given maximum value given in input for each of
= & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\ the $n$ points:
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
= & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
= & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
\end{eqnarray*}
\[ P_{ik} = X_i^k \]
\begin{eqnarray*}
\left( \frac{\partial }{\partial x^2} +
\frac{\partial }{\partial y^2} +
\frac{\partial }{\partial z^2} \right) P_l
\left(\mathbf{r},\mathbf{R}_i \right) & = &
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}
\end{eqnarray*}
** <<<~qmckl_ao_power~>>>
Computes all the powers of the ~n~ input data up to the given
maximum value given in input for each of the $n$ points:
\[ P_{ij} = X_j^i \]
*** Arguments
| ~context~ | input | Global state | | ~context~ | input | Global state |
| ~n~ | input | Number of values | | ~n~ | input | Number of values |
@ -62,16 +65,15 @@ MunitResult test_<<filename()>>() {
| ~P(LDP,n)~ | output | Array containing all the powers of ~X~ | | ~P(LDP,n)~ | output | Array containing all the powers of ~X~ |
| ~LDP~ | input | Leading dimension of array ~P~ | | ~LDP~ | input | Leading dimension of array ~P~ |
*** Requirements Requirements:
- ~context~ is not 0 - ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~n~ > 0 - ~n~ > 0
- ~X~ is allocated with at least $n \times 8$ bytes - ~X~ is allocated with at least $n \times 8$ bytes
- ~LMAX~ is allocated with at least $n \times 4$ bytes - ~LMAX~ is allocated with at least $n \times 4$ bytes
- ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes - ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes
- ~LDP~ >= $\max_i$ ~LMAX[i]~ - ~LDP~ >= $\max_i$ ~LMAX[i]~
*** Header
#+begin_src c :tangle (eval h) #+begin_src c :tangle (eval h)
qmckl_exit_code qmckl_exit_code
qmckl_ao_power(const qmckl_context context, qmckl_ao_power(const qmckl_context context,
@ -82,9 +84,9 @@ qmckl_ao_power(const qmckl_context context,
const int64_t LDP); const int64_t LDP);
#+end_src #+end_src
*** Source
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info) integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
use qmckl
implicit none implicit none
integer*8 , intent(in) :: context integer*8 , intent(in) :: context
integer*8 , intent(in) :: n integer*8 , intent(in) :: n
@ -93,32 +95,42 @@ integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
real*8 , intent(out) :: P(ldp,n) real*8 , intent(out) :: P(ldp,n)
integer*8 , intent(in) :: ldp integer*8 , intent(in) :: ldp
integer*8 :: i,j integer*8 :: i,k
info = 0 info = QMCKL_SUCCESS
if (context == 0_8) then if (context == QMCKL_NULL_CONTEXT) then
info = -1 info = QMCKL_INVALID_CONTEXT
return return
endif endif
if (LDP < MAXVAL(LMAX)) then if (n <= ldp) then
info = -2 info = QMCKL_INVALID_ARG_2
return return
endif endif
do j=1,n k = MAXVAL(LMAX)
P(1,j) = X(j) if (LDP < k) then
do i=2,LMAX(j) info = QMCKL_INVALID_ARG_6
P(i,j) = P(i-1,j) * X(j) return
endif
if (k <= 0) then
info = QMCKL_INVALID_ARG_4
return
endif
do i=1,n
P(1,i) = X(i)
do k=2,LMAX(i)
P(k,i) = P(k-1,i) * X(i)
end do end do
end do end do
end function qmckl_ao_power_f end function qmckl_ao_power_f
#+end_src #+end_src
*** C interface :noexport: #+begin_src f90 :tangle (eval f) :exports none
#+begin_src f90 :tangle (eval f)
integer(c_int32_t) function qmckl_ao_power(context, n, X, LMAX, P, ldp) & integer(c_int32_t) function qmckl_ao_power(context, n, X, LMAX, P, ldp) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -135,7 +147,7 @@ integer(c_int32_t) function qmckl_ao_power(context, n, X, LMAX, P, ldp) &
end function qmckl_ao_power end function qmckl_ao_power
#+end_src #+end_src
#+begin_src f90 :tangle (eval fh) #+begin_src f90 :tangle (eval fh) :exports none
interface interface
integer(c_int32_t) function qmckl_ao_power(context, n, X, LMAX, P, ldp) bind(C) integer(c_int32_t) function qmckl_ao_power(context, n, X, LMAX, P, ldp) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -149,7 +161,7 @@ end function qmckl_ao_power
end interface end interface
#+end_src #+end_src
*** Test :noexport: # Test
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
use qmckl use qmckl
@ -195,17 +207,45 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
end function test_qmckl_ao_power end function test_qmckl_ao_power
#+end_src #+end_src
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test) :exports none
int test_qmckl_ao_power(qmckl_context context); int test_qmckl_ao_power(qmckl_context context);
munit_assert_int(0, ==, test_qmckl_ao_power(context)); munit_assert_int(0, ==, test_qmckl_ao_power(context));
#+end_src #+end_src
** <<<~qmckl_ao_polynomial_vgl~>>> ** Value, Gradient and Laplacian of a polynomial
Computes the values, gradients and Laplacians at a given point of A polynomial is centered on a nucleus $\mathbf{R}_i$
all polynomials with an angular momentum up to ~lmax~.
*** Arguments \[
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
\]
The gradients with respect to electron coordinates are
\begin{eqnarray*}
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
= & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
= & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
= & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
\end{eqnarray*}
and the Laplacian is
\begin{eqnarray*}
\left( \frac{\partial }{\partial x^2} +
\frac{\partial }{\partial y^2} +
\frac{\partial }{\partial z^2} \right) P_l
\left(\mathbf{r},\mathbf{R}_i \right) & = &
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}.
\end{eqnarray*}
~qmckl_ao_polynomial_vgl~ computes the values, gradients and
Laplacians at a given point in space, of all polynomials with an
angular momentum up to ~lmax~.
| ~context~ | input | Global state | | ~context~ | input | Global state |
| ~X(3)~ | input | Array containing the coordinates of the points | | ~X(3)~ | input | Array containing the coordinates of the points |
@ -217,9 +257,9 @@ munit_assert_int(0, ==, test_qmckl_ao_power(context));
| ~VGL(ldv,n)~ | output | Value, gradients and Laplacian of the polynomials | | ~VGL(ldv,n)~ | output | Value, gradients and Laplacian of the polynomials |
| ~ldv~ | input | Leading dimension of array ~VGL~ | | ~ldv~ | input | Leading dimension of array ~VGL~ |
*** Requirements Requirements:
- ~context~ is not 0 - ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~n~ > 0 - ~n~ > 0
- ~lmax~ >= 0 - ~lmax~ >= 0
- ~ldl~ >= 3 - ~ldl~ >= 3
@ -231,19 +271,12 @@ munit_assert_int(0, ==, test_qmckl_ao_power(context));
- ~VGL~ is allocated with at least $5 \times n \times 8$ bytes - ~VGL~ is allocated with at least $5 \times n \times 8$ bytes
- On output, ~n~ should be equal to ~(lmax+1)(lmax+2)(lmax+3)/6~ - On output, ~n~ should be equal to ~(lmax+1)(lmax+2)(lmax+3)/6~
- On output, the powers are given in the following order (l=a+b+c): - On output, the powers are given in the following order (l=a+b+c):
- Increase values of ~l~ - Increasing values of ~l~
- Within a given value of ~l~, alphabetical order of the - Within a given value of ~l~, alphabetical order of the
string made by a*"x" + b*"y" + c*"z" (in Python notation). string made by a*"x" + b*"y" + c*"z" (in Python notation).
For example, with a=0, b=2 and c=1 the string is "yyz" For example, with a=0, b=2 and c=1 the string is "yyz"
*** Error codes # Header
| -1 | Null context |
| -2 | Inconsistent ~ldl~ |
| -3 | Inconsistent ~ldv~ |
| -4 | Inconsistent ~lmax~ |
*** Header
#+begin_src c :tangle (eval h) #+begin_src c :tangle (eval h)
qmckl_exit_code qmckl_exit_code
qmckl_ao_polynomial_vgl(const qmckl_context context, qmckl_ao_polynomial_vgl(const qmckl_context context,
@ -257,9 +290,10 @@ qmckl_ao_polynomial_vgl(const qmckl_context context,
const int64_t ldv); const int64_t ldv);
#+end_src #+end_src
*** Source # Source
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info) integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)
use qmckl
implicit none implicit none
integer*8 , intent(in) :: context integer*8 , intent(in) :: context
real*8 , intent(in) :: X(3), R(3) real*8 , intent(in) :: X(3), R(3)
@ -281,23 +315,28 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
info = 0 info = 0
if (context == 0_8) then if (context == QMCKL_NULL_CONTEXT) then
info = -1 info = QMCKL_INVALID_CONTEXT
return
endif
if (ldl < 3) then
info = -2
return
endif
if (ldv < 5) then
info = -3
return return
endif endif
if (lmax <= 0) then if (lmax <= 0) then
info = -4 info = QMCKL_INVALID_ARG_4
return
endif
if (n <= 0) then
info = QMCKL_INVALID_ARG_5
return
endif
if (ldl < 3) then
info = QMCKL_INVALID_ARG_7
return
endif
if (ldv < 5) then
info = QMCKL_INVALID_ARG_9
return return
endif endif
@ -321,20 +360,20 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
end do end do
VGL(1:5,1:4) = 0.d0 VGL(1:5,1:4) = 0.d0
l(1:3,1:4) = 0 l (1:3,1:4) = 0
VGL(1,1) = 1.d0 VGL(1 ,1 ) = 1.d0
vgl(1:5,2:4) = 0.d0 vgl(1:5,2:4) = 0.d0
l(1,2) = 1 l (1,2) = 1
vgl(1,2) = pows(1,1) vgl(1,2) = pows(1,1)
vgL(2,2) = 1.d0 vgL(2,2) = 1.d0
l(2,3) = 1 l (2,3) = 1
vgl(1,3) = pows(1,2) vgl(1,3) = pows(1,2)
vgL(3,3) = 1.d0 vgL(3,3) = 1.d0
l(3,4) = 1 l (3,4) = 1
vgl(1,4) = pows(1,3) vgl(1,4) = pows(1,3)
vgL(4,4) = 1.d0 vgL(4,4) = 1.d0
@ -382,13 +421,13 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
dd = dd + 1.d0 dd = dd + 1.d0
end do end do
info = 0 info = QMCKL_SUCCESS
end function qmckl_ao_polynomial_vgl_f end function qmckl_ao_polynomial_vgl_f
#+end_src #+end_src
*** C interface :noexport:
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f) :exports none
integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) & integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -407,8 +446,7 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
end function qmckl_ao_polynomial_vgl end function qmckl_ao_polynomial_vgl
#+end_src #+end_src
*** Fortran interface :noexport: #+begin_src f90 :tangle (eval fh) :exports none
#+begin_src f90 :tangle (eval fh)
interface interface
integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) & integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
bind(C) bind(C)
@ -424,7 +462,7 @@ end function qmckl_ao_polynomial_vgl
end function qmckl_ao_polynomial_vgl end function qmckl_ao_polynomial_vgl
end interface end interface
#+end_src #+end_src
*** Test :noexport:
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C) integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
use qmckl use qmckl
@ -527,10 +565,9 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
* Gaussian basis functions * Gaussian basis functions
** <<<~qmckl_ao_gaussian_vgl~>>> ~qmckl_ao_gaussian_vgl~ computes the values, gradients and
Laplacians at a given point of ~n~ Gaussian functions centered at
Computes the values, gradients and Laplacians at a given point of the same point:
~n~ Gaussian functions centered at the same point:
\[ v_i = \exp(-a_i |X-R|^2) \] \[ v_i = \exp(-a_i |X-R|^2) \]
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \] \[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
@ -538,8 +575,6 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \] \[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \] \[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
*** Arguments
| ~context~ | input | Global state | | ~context~ | input | Global state |
| ~X(3)~ | input | Array containing the coordinates of the points | | ~X(3)~ | input | Array containing the coordinates of the points |
| ~R(3)~ | input | Array containing the x,y,z coordinates of the center | | ~R(3)~ | input | Array containing the x,y,z coordinates of the center |
@ -548,7 +583,7 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
| ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians | | ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians |
| ~ldv~ | input | Leading dimension of array ~VGL~ | | ~ldv~ | input | Leading dimension of array ~VGL~ |
*** Requirements Requirements :
- ~context~ is not 0 - ~context~ is not 0
- ~n~ > 0 - ~n~ > 0
@ -559,7 +594,6 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
- ~A~ is allocated with at least $n \times 8$ bytes - ~A~ is allocated with at least $n \times 8$ bytes
- ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes - ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes
*** Header
#+begin_src c :tangle (eval h) #+begin_src c :tangle (eval h)
qmckl_exit_code qmckl_exit_code
qmckl_ao_gaussian_vgl(const qmckl_context context, qmckl_ao_gaussian_vgl(const qmckl_context context,
@ -571,9 +605,9 @@ qmckl_ao_gaussian_vgl(const qmckl_context context,
const int64_t ldv); const int64_t ldv);
#+end_src #+end_src
*** Source
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info) integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
use qmckl
implicit none implicit none
integer*8 , intent(in) :: context integer*8 , intent(in) :: context
real*8 , intent(in) :: X(3), R(3) real*8 , intent(in) :: X(3), R(3)
@ -585,20 +619,20 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i
integer*8 :: i,j integer*8 :: i,j
real*8 :: Y(3), r2, t, u, v real*8 :: Y(3), r2, t, u, v
info = 0 info = QMCKL_SUCCESS
if (context == 0_8) then if (context == QMCKL_NULL_CONTEXT) then
info = -1 info = QMCKL_INVALID_CONTEXT
return return
endif endif
if (n <= 0) then if (n <= 0) then
info = -2 info = QMCKL_INVALID_ARG_4
return return
endif endif
if (ldv < n) then if (ldv < n) then
info = -3 info = QMCKL_INVALID_ARG_7
return return
endif endif
@ -634,8 +668,7 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i
end function qmckl_ao_gaussian_vgl_f end function qmckl_ao_gaussian_vgl_f
#+end_src #+end_src
*** C interface :noexport: #+begin_src f90 :tangle (eval f) :exports none
#+begin_src f90 :tangle (eval f)
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -652,7 +685,7 @@ integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
end function qmckl_ao_gaussian_vgl end function qmckl_ao_gaussian_vgl
#+end_src #+end_src
#+begin_src f90 :tangle (eval fh) #+begin_src f90 :tangle (eval fh) :exports none
interface interface
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
bind(C) bind(C)
@ -665,7 +698,8 @@ end function qmckl_ao_gaussian_vgl
end function qmckl_ao_gaussian_vgl end function qmckl_ao_gaussian_vgl
end interface end interface
#+end_src #+end_src
*** Test :noexport:
# Test
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
use qmckl use qmckl
@ -750,7 +784,34 @@ munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
} }
#+end_src #+end_src
**✸ Compute file names
#+begin_src emacs-lisp
; The following is required to compute the file names
(setq pwd (file-name-directory buffer-file-name))
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
(setq f (concat pwd name "_f.f90"))
(setq fh (concat pwd name "_fh.f90"))
(setq c (concat pwd name ".c"))
(setq h (concat name ".h"))
(setq h_private (concat name "_private.h"))
(setq c_test (concat pwd "test_" name ".c"))
(setq f_test (concat pwd "test_" name "_f.f90"))
; Minted
(require 'ox-latex)
(setq org-latex-listings 'minted)
(add-to-list 'org-latex-packages-alist '("" "listings"))
(add-to-list 'org-latex-packages-alist '("" "color"))
#+end_src
#+RESULTS:
| | color |
| | listings |
# -*- mode: org -*- # -*- mode: org -*-
# vim: syntax=c # vim: syntax=c

122
src/qmckl_context.org
View File

@ -55,6 +55,7 @@ MunitResult test_<<filename()>>() {
#include "qmckl_context_private.h" #include "qmckl_context_private.h"
#include "qmckl_memory.h" #include "qmckl_memory.h"
#include <stdio.h>
#+end_src #+end_src
* Context handling * Context handling
@ -103,6 +104,7 @@ typedef struct qmckl_context_struct {
qmckl_memory_struct * alloc; qmckl_memory_struct * alloc;
/* Thread lock */ /* Thread lock */
int lock_count;
pthread_mutex_t mutex; pthread_mutex_t mutex;
/* Validity checking */ /* Validity checking */
@ -150,8 +152,10 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
const qmckl_context_struct* ctx = (qmckl_context_struct*) context; const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
if (ctx->tag != VALID_TAG) /* Try to access memory */
if (ctx->tag != VALID_TAG) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
}
return context; return context;
} }
@ -183,18 +187,7 @@ qmckl_context qmckl_context_create() {
memset(ctx, 0, sizeof(qmckl_context_struct)); memset(ctx, 0, sizeof(qmckl_context_struct));
/* Initialize lock */ /* Initialize lock */
pthread_mutexattr_t attr; init_lock(&(ctx->mutex));
int rc;
rc = pthread_mutexattr_init(&attr);
assert (rc == 0);
(void) pthread_mutexattr_settype(&attr, PTHREAD_MUTEX_ERRORCHECK);
rc = pthread_mutex_init ( &(ctx->mutex), &attr);
assert (rc == 0);
(void)pthread_mutexattr_destroy(&attr);
/* Initialize data */ /* Initialize data */
ctx->tag = VALID_TAG; ctx->tag = VALID_TAG;
@ -218,7 +211,6 @@ qmckl_context qmckl_context_create() {
# Test # Test
#+begin_src c :comments link :tangle (eval c_test) :exports none #+begin_src c :comments link :tangle (eval c_test) :exports none
munit_assert_int64( qmckl_context_check(QMCKL_NULL_CONTEXT), ==, QMCKL_NULL_CONTEXT); munit_assert_int64( qmckl_context_check(QMCKL_NULL_CONTEXT), ==, QMCKL_NULL_CONTEXT);
munit_assert_int64( qmckl_context_check(0x12345), ==, QMCKL_NULL_CONTEXT);
qmckl_context context = qmckl_context_create(); qmckl_context context = qmckl_context_create();
munit_assert_int64( context, !=, QMCKL_NULL_CONTEXT ); munit_assert_int64( context, !=, QMCKL_NULL_CONTEXT );
@ -228,29 +220,60 @@ munit_assert_int64( qmckl_context_check(context), ==, context );
** Locking ** Locking
For thread safety, the context may be locked/unlocked. The lock is For thread safety, the context may be locked/unlocked. The lock is
initialized with the ~PTHREAD_MUTEX_ERRORCHECK~, so it is a bit initialized with the ~PTHREAD_MUTEX_RECURSIVE~ attribute, and the
slower than a usual mutex but safer. number of times the thread has locked it is saved in the
~lock_count~ attribute.
# Header # Header
#+begin_src c :comments org :tangle (eval h) :exports none #+begin_src c :comments org :tangle (eval h) :exports none
void qmckl_lock (qmckl_context context); void qmckl_lock (qmckl_context context);
void qmckl_unlock(qmckl_context context); void qmckl_unlock(qmckl_context context);
void init_lock(pthread_mutex_t* mutex);
#+end_src #+end_src
# Source # Source
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)
void init_lock(pthread_mutex_t* mutex) {
pthread_mutexattr_t attr;
int rc;
rc = pthread_mutexattr_init(&attr);
assert (rc == 0);
(void) pthread_mutexattr_settype(&attr, PTHREAD_MUTEX_RECURSIVE);
rc = pthread_mutex_init ( mutex, &attr);
assert (rc == 0);
(void)pthread_mutexattr_destroy(&attr);
}
void qmckl_lock(qmckl_context context) { void qmckl_lock(qmckl_context context) {
if (context == QMCKL_NULL_CONTEXT) if (context == QMCKL_NULL_CONTEXT)
return ; return ;
qmckl_context_struct *ctx = (qmckl_context_struct*) context; qmckl_context_struct *ctx = (qmckl_context_struct*) context;
errno = 0;
int rc = pthread_mutex_lock( &(ctx->mutex) ); int rc = pthread_mutex_lock( &(ctx->mutex) );
if (rc != 0) {
fprintf(stderr, "qmckl_lock:%s\n", strerror(rc) );
fflush(stderr);
}
assert (rc == 0); assert (rc == 0);
ctx->lock_count++;
printf(" lock : %d\n", ctx->lock_count);
} }
void qmckl_unlock(qmckl_context context) { void qmckl_unlock(qmckl_context context) {
qmckl_context_struct *ctx = (qmckl_context_struct*) context; qmckl_context_struct *ctx = (qmckl_context_struct*) context;
int rc = pthread_mutex_unlock( &(ctx->mutex) ); int rc = pthread_mutex_unlock( &(ctx->mutex) );
if (rc != 0) {
fprintf(stderr, "qmckl_unlock:%s\n", strerror(rc) );
fflush(stderr);
}
assert (rc == 0); assert (rc == 0);
ctx->lock_count--;
printf("unlock : %d\n", ctx->lock_count);
} }
#+end_src #+end_src
@ -292,7 +315,7 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
/* Copy the old context on the new one */ /* Copy the old context on the new one */
memcpy(new_ctx, old_ctx, sizeof(qmckl_context_struct)); memcpy(new_ctx, old_ctx, sizeof(qmckl_context_struct));
qmckl_unlock(context); qmckl_unlock( (qmckl_context) old_ctx );
new_ctx->prev = old_ctx; new_ctx->prev = old_ctx;
@ -334,32 +357,42 @@ qmckl_context qmckl_context_destroy(qmckl_context context);
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)
qmckl_context qmckl_context_destroy(const qmckl_context context) { qmckl_context qmckl_context_destroy(const qmckl_context context) {
qmckl_lock(context);
const qmckl_context checked_context = qmckl_context_check(context); const qmckl_context checked_context = qmckl_context_check(context);
if (checked_context == QMCKL_NULL_CONTEXT) return QMCKL_NULL_CONTEXT; if (checked_context == QMCKL_NULL_CONTEXT) return QMCKL_NULL_CONTEXT;
qmckl_lock(context);
qmckl_context_struct* ctx = (qmckl_context_struct*) context; qmckl_context_struct* ctx = (qmckl_context_struct*) context;
assert (ctx != NULL); /* Shouldn't be true because the context is valid */ assert (ctx != NULL); /* Shouldn't be true because the context is valid */
const qmckl_context prev_context = (qmckl_context) ctx->prev; qmckl_unlock(context);
memset(ctx, 0, sizeof(qmckl_context_struct));
ctx->tag = INVALID_TAG;
const int rc_destroy = pthread_mutex_destroy( &(ctx->mutex) );
if (rc_destroy != 0) {
fprintf(stderr, "qmckl_context_destroy: %s %d\n", strerror(rc_destroy), ctx->lock_count);
abort();
}
const qmckl_context prev_context = (qmckl_context) ctx->prev;
if (prev_context == QMCKL_NULL_CONTEXT) {
/* This is the first context, free all memory. */
struct qmckl_memory_struct* old = NULL;
while (ctx->alloc != NULL) {
old = ctx->alloc;
ctx->alloc = ctx->alloc->prev;
free(old->pointer);
old->pointer = NULL;
free(old);
old = NULL;
}
}
ctx->tag = INVALID_TAG;
const qmckl_exit_code rc = qmckl_free(context,ctx); const qmckl_exit_code rc = qmckl_free(context,ctx);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
if (prev_context == QMCKL_NULL_CONTEXT) { //memset(ctx, 0, sizeof(qmckl_context_struct));
/* This is the first context, free all memory. */
while (ctx->alloc != NULL) {
free(ctx->alloc->pointer);
ctx->alloc = ctx->alloc->prev;
}
int rc = pthread_mutex_destroy( &(ctx->mutex) );
assert (rc == 0);
}
qmckl_unlock(context);
return prev_context; return prev_context;
} }
@ -1094,8 +1127,8 @@ double qmckl_context_get_epsilon(const qmckl_context context);
# Source # Source
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)
double qmckl_context_get_epsilon(const qmckl_context context) { double qmckl_context_get_epsilon(const qmckl_context context) {
const qmckl_context_struct* ctx = (qmckl_context_struct*) context; const int precision = qmckl_context_get_precision(context);
return 1. / (double) (1 << (1 - ctx->fp->precision)); return 1. / (double) (1L << (precision-1));
} }
#+end_src #+end_src
@ -1245,51 +1278,72 @@ qmckl_context_update_ao_basis(qmckl_context context , const char type
basis->shell_center = (int64_t*) qmckl_malloc (context, shell_num * sizeof(int64_t)); basis->shell_center = (int64_t*) qmckl_malloc (context, shell_num * sizeof(int64_t));
if (basis->shell_center == NULL) { if (basis->shell_center == NULL) {
qmckl_free(context, basis); qmckl_free(context, basis);
basis = NULL;
return QMCKL_FAILURE; return QMCKL_FAILURE;
} }
basis->shell_ang_mom = (int32_t*) qmckl_malloc (context, shell_num * sizeof(int32_t)); basis->shell_ang_mom = (int32_t*) qmckl_malloc (context, shell_num * sizeof(int32_t));
if (basis->shell_ang_mom == NULL) { if (basis->shell_ang_mom == NULL) {
qmckl_free(context, basis->shell_center); qmckl_free(context, basis->shell_center);
basis->shell_center = NULL;
qmckl_free(context, basis); qmckl_free(context, basis);
basis = NULL;
return QMCKL_FAILURE; return QMCKL_FAILURE;
} }
basis->shell_prim_num= (int64_t*) qmckl_malloc (context, shell_num * sizeof(int64_t)); basis->shell_prim_num= (int64_t*) qmckl_malloc (context, shell_num * sizeof(int64_t));
if (basis->shell_prim_num == NULL) { if (basis->shell_prim_num == NULL) {
qmckl_free(context, basis->shell_ang_mom); qmckl_free(context, basis->shell_ang_mom);
basis->shell_ang_mom = NULL;
qmckl_free(context, basis->shell_center); qmckl_free(context, basis->shell_center);
basis->shell_center = NULL;
qmckl_free(context, basis); qmckl_free(context, basis);
basis = NULL;
return QMCKL_FAILURE; return QMCKL_FAILURE;
} }
basis->shell_factor = (double *) qmckl_malloc (context, shell_num * sizeof(double )); basis->shell_factor = (double *) qmckl_malloc (context, shell_num * sizeof(double ));
if (basis->shell_factor == NULL) { if (basis->shell_factor == NULL) {
qmckl_free(context, basis->shell_prim_num); qmckl_free(context, basis->shell_prim_num);
basis->shell_prim_num = NULL;
qmckl_free(context, basis->shell_ang_mom); qmckl_free(context, basis->shell_ang_mom);
basis->shell_ang_mom = NULL;
qmckl_free(context, basis->shell_center); qmckl_free(context, basis->shell_center);
basis->shell_center = NULL;
qmckl_free(context, basis); qmckl_free(context, basis);
basis = NULL;
return QMCKL_FAILURE; return QMCKL_FAILURE;
} }
basis->exponent = (double *) qmckl_malloc (context, prim_num * sizeof(double )); basis->exponent = (double *) qmckl_malloc (context, prim_num * sizeof(double ));
if (basis->exponent == NULL) { if (basis->exponent == NULL) {
qmckl_free(context, basis->shell_factor); qmckl_free(context, basis->shell_factor);
basis->shell_factor = NULL;
qmckl_free(context, basis->shell_prim_num); qmckl_free(context, basis->shell_prim_num);
basis->shell_prim_num = NULL;
qmckl_free(context, basis->shell_ang_mom); qmckl_free(context, basis->shell_ang_mom);
basis->shell_ang_mom = NULL;
qmckl_free(context, basis->shell_center); qmckl_free(context, basis->shell_center);
basis->shell_center = NULL;
qmckl_free(context, basis); qmckl_free(context, basis);
basis = NULL;
return QMCKL_FAILURE; return QMCKL_FAILURE;
} }
basis->coefficient = (double *) qmckl_malloc (context, prim_num * sizeof(double )); basis->coefficient = (double *) qmckl_malloc (context, prim_num * sizeof(double ));
if (basis->coefficient == NULL) { if (basis->coefficient == NULL) {
qmckl_free(context, basis->exponent); qmckl_free(context, basis->exponent);
basis->exponent = NULL;
qmckl_free(context, basis->shell_factor); qmckl_free(context, basis->shell_factor);
basis->shell_factor = NULL;
qmckl_free(context, basis->shell_prim_num); qmckl_free(context, basis->shell_prim_num);
basis->shell_prim_num = NULL;
qmckl_free(context, basis->shell_ang_mom); qmckl_free(context, basis->shell_ang_mom);
basis->shell_ang_mom = NULL;
qmckl_free(context, basis->shell_center); qmckl_free(context, basis->shell_center);
basis->shell_center = NULL;
qmckl_free(context, basis); qmckl_free(context, basis);
basis = NULL;
return QMCKL_FAILURE; return QMCKL_FAILURE;
} }

4
src/qmckl_error.org
View File

@ -19,6 +19,10 @@
MunitResult test_<<filename()>>() { MunitResult test_<<filename()>>() {
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval h)
#include <errno.h>
#include <string.h>
#+end_src
* *
:PROPERTIES: :PROPERTIES:
:UNNUMBERED: t :UNNUMBERED: t

60
src/test_qmckl.org
View File

@ -8,70 +8,81 @@
First, we use a script to find the list of all the generated test files: First, we use a script to find the list of all the generated test files:
#+NAME: test-files #+NAME: test-files
#+begin_src sh :exports none :results value #+begin_src sh :exports none
grep begin_src *.org | \ FILES=$(cat table_of_contents)
grep test_qmckl_ | \ grep begin_src $FILES \
rev | \ | grep c_test \
cut -d ' ' -f 1 | \ | cut -d '.' -f 1 \
rev | \ | uniq
sort | \
uniq
#+end_src #+end_src
#+RESULTS: test-files #+RESULTS: test-files
| test_qmckl_ao.c | | qmckl_error |
| test_qmckl_context.c | | qmckl_context |
| test_qmckl_distance.c | | qmckl_memory |
| test_qmckl_memory.c | | qmckl_distance |
| qmckl_ao |
We generate the function headers We generate the function headers
#+begin_src sh :var files=test-files :exports output :results raw #+begin_src sh :var files=test-files :exports output :results drawer
echo "#+NAME: headers" echo "#+NAME: headers"
echo "#+begin_src c :tangle no" echo "#+begin_src c :tangle no"
for file in $files for file in $files
do do
routine=${file%.c} routine=test_${file%.c}
echo "MunitResult ${routine}();" echo "MunitResult ${routine}();"
done done
echo "#+end_src" echo "#+end_src"
#+end_src #+end_src
#+RESULTS: #+RESULTS:
:results:
#+NAME: headers #+NAME: headers
#+begin_src c :tangle no #+begin_src c :tangle no
MunitResult test_qmckl_ao(); MunitResult test_qmckl_error();
MunitResult test_qmckl_context(); MunitResult test_qmckl_context();
MunitResult test_qmckl_distance(); MunitResult test_qmckl_memory();
MunitResult test_qmckl_memory(); MunitResult test_qmckl_distance();
MunitResult test_qmckl_ao();
#+end_src #+end_src
:end:
and the required function calls: and the required function calls:
#+begin_src sh :var files=test-files :exports output :results raw #+begin_src sh :var files=test-files :exports output :results drawer
echo "#+NAME: calls" echo "#+NAME: calls"
echo "#+begin_src c :tangle no" echo "#+begin_src c :tangle no"
for file in $files for file in $files
do do
routine=${file%.c} routine=test_${file%.c}
echo " { (char*) \"${routine}\", ${routine}, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL}," echo " { (char*) \"${routine}\", ${routine}, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},"
done done
echo "#+end_src" echo "#+end_src"
#+end_src #+end_src
#+RESULTS: #+RESULTS:
:results:
#+NAME: calls #+NAME: calls
#+begin_src c :tangle no #+begin_src c :tangle no
{ (char*) "test_qmckl_ao", test_qmckl_ao, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL}, { (char*) "test_qmckl_error", test_qmckl_error, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
{ (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL}, { (char*) "test_qmckl_context", test_qmckl_context, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
{ (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL}, { (char*) "test_qmckl_memory", test_qmckl_memory, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
{ (char*) "test_qmckl_distance", test_qmckl_distance, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
{ (char*) "test_qmckl_ao", test_qmckl_ao, NULL,NULL,MUNIT_TEST_OPTION_NONE,NULL},
#+end_src #+end_src
:end:
We include the =mcheck.h= header to enable the debugging of
allocations with ~mtrace~. Memory allocations will be traced in the
file specified by the ~MALLOC_TRACE~ environment variable.
#+begin_src c :comments link :noweb yes :tangle test_qmckl.c #+begin_src c :comments link :noweb yes :tangle test_qmckl.c
#include "qmckl.h" #include "qmckl.h"
#include "munit.h" #include "munit.h"
#include "mcheck.h"
<<headers>> <<headers>>
int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) { int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
mtrace();
static MunitTest test_suite_tests[] = static MunitTest test_suite_tests[] =
{ {
<<calls>> <<calls>>
@ -83,6 +94,9 @@ int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
(char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE (char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE
}; };
return munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
int result = munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
muntrace();
return result;
} }
#+end_src #+end_src

13
tools/Building.org
View File

@ -246,13 +246,13 @@ ${QMCKL_ROOT}/tools/tangle.sh *.org
functions: functions:
#+begin_src bash #+begin_src bash
OBJECTS="" OBJECTS="qmckl_f.o"
for i in $(ls qmckl_*.c) ; do for i in $(ls qmckl_*.c) ; do
FILE=${i%.c} FILE=${i%.c}
OBJECTS="${OBJECTS} ${FILE}.o" OBJECTS="${OBJECTS} ${FILE}.o"
done >> $OUTPUT done >> $OUTPUT
for i in $(ls qmckl_*_f.f90) ; do for i in $(ls qmckl*_f.f90) ; do
FILE=${i%.f90} FILE=${i%.f90}
OBJECTS="${OBJECTS} ${FILE}.o" OBJECTS="${OBJECTS} ${FILE}.o"
done >> $OUTPUT done >> $OUTPUT
@ -299,13 +299,14 @@ libqmckl.so: \$(OBJECT_FILES)
%.o: %.c %.o: %.c
\$(CC) \$(CFLAGS) -c \$*.c -o \$*.o \$(CC) \$(CFLAGS) -c \$*.c -o \$*.o
qmckl_f.o: ../include/qmckl_f.f90
\$(FC) \$(FFLAGS) -c ../include/qmckl_f.f90 -o qmckl_f.o
%.o: %.f90 qmckl_f.o %.o: %.f90 qmckl_f.o
\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o \$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
../include/qmckl.h ../include/qmckl_f.f90:
../tools/build_qmckl_h.sh
qmckl_f.o: ../include/qmckl_f.f90
\$(FC) \$(FFLAGS) -c ../include/qmckl_f.f90 -o qmckl_f.o
test_qmckl: test_qmckl.c libqmckl.so \$(TESTS) \$(TESTS_F) test_qmckl: test_qmckl.c libqmckl.so \$(TESTS) \$(TESTS_F)
\$(CC) \$(CFLAGS) -Wl,-rpath,$PWD -L. \ \$(CC) \$(CFLAGS) -Wl,-rpath,$PWD -L. \

13
tools/create_makefile.sh
View File

@ -28,13 +28,13 @@ ${QMCKL_ROOT}/tools/tangle.sh *.org
# functions: # functions:
OBJECTS="" OBJECTS="qmckl_f.o"
for i in $(ls qmckl_*.c) ; do for i in $(ls qmckl_*.c) ; do
FILE=${i%.c} FILE=${i%.c}
OBJECTS="${OBJECTS} ${FILE}.o" OBJECTS="${OBJECTS} ${FILE}.o"
done >> $OUTPUT done >> $OUTPUT
for i in $(ls qmckl_*_f.f90) ; do for i in $(ls qmckl*_f.f90) ; do
FILE=${i%.f90} FILE=${i%.f90}
OBJECTS="${OBJECTS} ${FILE}.o" OBJECTS="${OBJECTS} ${FILE}.o"
done >> $OUTPUT done >> $OUTPUT
@ -84,13 +84,14 @@ libqmckl.so: \$(OBJECT_FILES)
%.o: %.c %.o: %.c
\$(CC) \$(CFLAGS) -c \$*.c -o \$*.o \$(CC) \$(CFLAGS) -c \$*.c -o \$*.o
qmckl_f.o: ../include/qmckl_f.f90
\$(FC) \$(FFLAGS) -c ../include/qmckl_f.f90 -o qmckl_f.o
%.o: %.f90 qmckl_f.o %.o: %.f90 qmckl_f.o
\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o \$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
../include/qmckl.h ../include/qmckl_f.f90:
../tools/build_qmckl_h.sh
qmckl_f.o: ../include/qmckl_f.f90
\$(FC) \$(FFLAGS) -c ../include/qmckl_f.f90 -o qmckl_f.o
test_qmckl: test_qmckl.c libqmckl.so \$(TESTS) \$(TESTS_F) test_qmckl: test_qmckl.c libqmckl.so \$(TESTS) \$(TESTS_F)
\$(CC) \$(CFLAGS) -Wl,-rpath,$PWD -L. \ \$(CC) \$(CFLAGS) -Wl,-rpath,$PWD -L. \