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Working on qmckl_dgemm.
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v1j4y
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@ -135,6 +135,7 @@ int main() {
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For H_2 with the following basis set,
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#+NAME: basis
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#+BEGIN_EXAMPLE
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HYDROGEN
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S 5
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@ -157,6 +158,7 @@ D 1
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we have:
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#+NAME: params
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#+BEGIN_EXAMPLE
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type = 'G'
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shell_num = 12
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287
org/qmckl_blas.org
Normal file
287
org/qmckl_blas.org
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@ -0,0 +1,287 @@
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#+TITLE: BLAS functions
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#+SETUPFILE: ../tools/theme.setup
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#+INCLUDE: ../tools/lib.org
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "assert.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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#+end_src
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* Matrix operations
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** ~qmckl_dgemm~
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Matrix multiply l$C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function.
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#+NAME: qmckl_dgemm_args
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| qmckl_context | context | in | Global state |
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| bool | TransA | in | Number of rows of the input matrix |
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| bool | TransB | in | Number of rows of the input matrix |
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| int64_t | m | in | Number of rows of the input matrix |
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| int64_t | n | in | Number of columns of the input matrix |
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| int64_t | k | in | Number of columns of the input matrix |
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| double | alpha | in | Number of columns of the input matrix |
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| double | A[][lda] | in | Array containing the $m \times n$ matrix $A$ |
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| int64_t | lda | in | Leading dimension of array ~A~ |
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| double | B[][ldb] | in | Array containing the $n \times m$ matrix $B$ |
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| int64_t | ldb | in | Leading dimension of array ~B~ |
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| double | beta | in | Array containing the $n \times m$ matrix $B$ |
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| double | C[][ldc] | out | Array containing the $n \times m$ matrix $B$ |
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| int64_t | ldc | in | Leading dimension of array ~B~ |
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*** Requirements
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- ~context~ is not ~QMCKL_NULL_CONTEXT~
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- ~m > 0~
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- ~n > 0~
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- ~k > 0~
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- ~lda >= m~
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- ~ldb >= n~
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- ~ldc >= n~
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- ~A~ is allocated with at least $m \times k \times 8$ bytes
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- ~B~ is allocated with at least $k \times n \times 8$ bytes
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- ~C~ is allocated with at least $m \times n \times 8$ bytes
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*** C header
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#+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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#+RESULTS:
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#+BEGIN_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_dgemm (
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const qmckl_context context,
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const bool TransA,
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const bool TransB,
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const int64_t m,
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const int64_t n,
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const int64_t k,
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const double alpha,
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const double* A,
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const int64_t lda,
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const double* B,
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const int64_t ldb,
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const double beta,
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double* const C,
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const int64_t ldc );
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#+END_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context) , intent(in) :: context
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logical*8 , intent(in) :: TransA, TransN
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integer*8 , intent(in) :: m, n, k
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(lda,*)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(ldb,*)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(ldc,*)
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integer*8 :: i,j
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (m <= 0_8) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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if (n <= 0_8) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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if (k <= 0_8) then
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info = QMCKL_INVALID_ARG_6
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return
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endif
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if (LDA < m) then
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info = QMCKL_INVALID_ARG_9
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return
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endif
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if (LDB < n) then
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info = QMCKL_INVALID_ARG_10
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return
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endif
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if (LDB < n) then
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info = QMCKL_INVALID_ARG_13
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return
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endif
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C = matmul(A,B)
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end function qmckl_dgemm_f
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#+end_src
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*** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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#+RESULTS:
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#+BEGIN_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_dgemm &
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(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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logical*8 , intent(in) , value :: TransA
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logical*8 , intent(in) , value :: TransB
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: k
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real (c_double ) , intent(in) , value :: alpha
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(in) , value :: beta
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real (c_double ) , intent(out) :: C(ldc,*)
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integer (c_int64_t) , intent(in) , value :: ldc
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integer(c_int32_t), external :: qmckl_dgemm_f
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info = qmckl_dgemm_f &
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(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc)
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end function qmckl_dgemm
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#+END_src
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#+CALL: generate_f_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_dgemm &
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(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beat, C, ldc) &
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bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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logical*8 (c_bool) , intent(in) , value :: TransA
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logical*8 (c_bool) , intent(in) , value :: TransB
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: k
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real (c_double ) , intent(in) :: alpha
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(in) :: beta
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real (c_double ) , intent(out) :: C(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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end function qmckl_dgemm
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end interface
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#+end_src
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*** Test :noexport:
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#+begin_src f90 :tangle (eval f_test)
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integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in), value :: context
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double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:)
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integer*8 :: m, n, k, LDA, LDB, LDC
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integer*8 :: i,j
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logical*8 :: TransA, TransB
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double precision :: x
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TransA = .False.
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TransB = .False.
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m = 5
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k = 4
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n = 6
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LDA = m
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LDB = k
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LDC = m
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allocate( A(LDA,k), B(LDB,n) , C(LDC,n), D(LDC,n))
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A = 0.d0
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B = 0.d0
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C = 0.d0
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D = 0.d0
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do j=1,m
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do i=1,k
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A(i,j) = -10.d0 + dble(i+j)
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end do
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end do
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do j=1,k
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do i=1,n
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B(i,j) = -10.d0 + dble(i+j)
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end do
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end do
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test_qmckl_dgemm = qmckl_dgemm(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)
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if (test_qmckl_dgemm /= QMCKL_SUCCESS) return
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test_qmckl_dgemm = QMCKL_FAILURE
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x = 0.d0
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do j=1,m
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do i=l,n
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do l=1,k
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D(i,j) += D(i,j) + (A(i,k)*B(k,j))
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end do
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x = x + (D(i,j) - C(i,j))**2
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end do
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end do
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if (dabs(x) <= 1.d-15) then
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test_qmckl_dgemm = QMCKL_SUCCESS
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endif
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deallocate(A,B)
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end function test_qmckl_dgemm
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test)
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qmckl_exit_code test_qmckl_dgemm(qmckl_context context);
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assert(QMCKL_SUCCESS == test_qmckl_dgemm(context));
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#+end_src
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* End of files :noexport:
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#+begin_src c :comments link :tangle (eval c_test)
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assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
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return 0;
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}
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#+end_src
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# -*- mode: org -*-
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# vim: syntax=c
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@ -9,4 +9,5 @@ qmckl_ao.org
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qmckl_jastrow.org
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qmckl_distance.org
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qmckl_utils.org
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qmckl_blas.org
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qmckl_tests.org
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@ -40,6 +40,7 @@
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f_of_c_d = { '' : ''
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, 'qmckl_context' : 'integer (c_int64_t)'
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, 'qmckl_exit_code' : 'integer (c_int32_t)'
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, 'bool' : 'logical*8'
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, 'int32_t' : 'integer (c_int32_t)'
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, 'int64_t' : 'integer (c_int64_t)'
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, 'float' : 'real (c_float )'
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@ -58,6 +59,7 @@ ctypeid_d = { '' : ''
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, 'real' : 'real(c_float)'
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, 'real*8' : 'real(c_double)'
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, 'character' : 'character(c_char)'
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, 'character' : 'character(c_char)'
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}
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#+END_SRC
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