mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-19 04:22:46 +01:00
Working on qmckl_dgemm.
This commit is contained in:
v1j4y
parent
d704b19c13
commit
a41c67b94f
@ -135,6 +135,7 @@ int main() {
|
||||
|
||||
For H_2 with the following basis set,
|
||||
|
||||
#+NAME: basis
|
||||
#+BEGIN_EXAMPLE
|
||||
HYDROGEN
|
||||
S 5
|
||||
@ -157,6 +158,7 @@ D 1
|
||||
|
||||
we have:
|
||||
|
||||
#+NAME: params
|
||||
#+BEGIN_EXAMPLE
|
||||
type = 'G'
|
||||
shell_num = 12
|
||||
|
||||
287
org/qmckl_blas.org
Normal file
287
org/qmckl_blas.org
Normal file
@ -0,0 +1,287 @@
|
||||
#+TITLE: BLAS functions
|
||||
#+SETUPFILE: ../tools/theme.setup
|
||||
#+INCLUDE: ../tools/lib.org
|
||||
|
||||
* Headers :noexport:
|
||||
#+begin_src elisp :noexport :results none
|
||||
(org-babel-lob-ingest "../tools/lib.org")
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test) :noweb yes
|
||||
#include "qmckl.h"
|
||||
#include "assert.h"
|
||||
#ifdef HAVE_CONFIG_H
|
||||
#include "config.h"
|
||||
#endif
|
||||
int main() {
|
||||
qmckl_context context;
|
||||
context = qmckl_context_create();
|
||||
|
||||
#+end_src
|
||||
|
||||
* Matrix operations
|
||||
|
||||
** ~qmckl_dgemm~
|
||||
|
||||
Matrix multiply l$C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}$ using Fortran ~matmul~ function.
|
||||
|
||||
#+NAME: qmckl_dgemm_args
|
||||
| qmckl_context | context | in | Global state |
|
||||
| bool | TransA | in | Number of rows of the input matrix |
|
||||
| bool | TransB | in | Number of rows of the input matrix |
|
||||
| int64_t | m | in | Number of rows of the input matrix |
|
||||
| int64_t | n | in | Number of columns of the input matrix |
|
||||
| int64_t | k | in | Number of columns of the input matrix |
|
||||
| double | alpha | in | Number of columns of the input matrix |
|
||||
| double | A[][lda] | in | Array containing the $m \times n$ matrix $A$ |
|
||||
| int64_t | lda | in | Leading dimension of array ~A~ |
|
||||
| double | B[][ldb] | in | Array containing the $n \times m$ matrix $B$ |
|
||||
| int64_t | ldb | in | Leading dimension of array ~B~ |
|
||||
| double | beta | in | Array containing the $n \times m$ matrix $B$ |
|
||||
| double | C[][ldc] | out | Array containing the $n \times m$ matrix $B$ |
|
||||
| int64_t | ldc | in | Leading dimension of array ~B~ |
|
||||
|
||||
*** Requirements
|
||||
|
||||
- ~context~ is not ~QMCKL_NULL_CONTEXT~
|
||||
- ~m > 0~
|
||||
- ~n > 0~
|
||||
- ~k > 0~
|
||||
- ~lda >= m~
|
||||
- ~ldb >= n~
|
||||
- ~ldc >= n~
|
||||
- ~A~ is allocated with at least $m \times k \times 8$ bytes
|
||||
- ~B~ is allocated with at least $k \times n \times 8$ bytes
|
||||
- ~C~ is allocated with at least $m \times n \times 8$ bytes
|
||||
|
||||
*** C header
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
|
||||
|
||||
#+RESULTS:
|
||||
#+BEGIN_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_dgemm (
|
||||
const qmckl_context context,
|
||||
const bool TransA,
|
||||
const bool TransB,
|
||||
const int64_t m,
|
||||
const int64_t n,
|
||||
const int64_t k,
|
||||
const double alpha,
|
||||
const double* A,
|
||||
const int64_t lda,
|
||||
const double* B,
|
||||
const int64_t ldb,
|
||||
const double beta,
|
||||
double* const C,
|
||||
const int64_t ldc );
|
||||
#+END_src
|
||||
|
||||
|
||||
*** Source
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_dgemm_f(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
logical*8 , intent(in) :: TransA, TransN
|
||||
integer*8 , intent(in) :: m, n, k
|
||||
integer*8 , intent(in) :: lda
|
||||
real*8 , intent(in) :: A(lda,*)
|
||||
integer*8 , intent(in) :: ldb
|
||||
real*8 , intent(in) :: B(ldb,*)
|
||||
integer*8 , intent(in) :: ldc
|
||||
real*8 , intent(out) :: C(ldc,*)
|
||||
|
||||
integer*8 :: i,j
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (m <= 0_8) then
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
return
|
||||
endif
|
||||
|
||||
if (n <= 0_8) then
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
return
|
||||
endif
|
||||
|
||||
if (k <= 0_8) then
|
||||
info = QMCKL_INVALID_ARG_6
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDA < m) then
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDB < n) then
|
||||
info = QMCKL_INVALID_ARG_10
|
||||
return
|
||||
endif
|
||||
|
||||
if (LDB < n) then
|
||||
info = QMCKL_INVALID_ARG_13
|
||||
return
|
||||
endif
|
||||
|
||||
C = matmul(A,B)
|
||||
end function qmckl_dgemm_f
|
||||
#+end_src
|
||||
|
||||
*** C interface :noexport:
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
|
||||
|
||||
#+RESULTS:
|
||||
#+BEGIN_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) 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
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
logical*8 , intent(in) , value :: TransA
|
||||
logical*8 , intent(in) , value :: TransB
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
integer (c_int64_t) , intent(in) , value :: k
|
||||
real (c_double ) , intent(in) , value :: alpha
|
||||
real (c_double ) , intent(in) :: A(lda,*)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(in) :: B(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
real (c_double ) , intent(in) , value :: beta
|
||||
real (c_double ) , intent(out) :: C(ldc,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
|
||||
integer(c_int32_t), external :: qmckl_dgemm_f
|
||||
info = qmckl_dgemm_f &
|
||||
(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc)
|
||||
|
||||
end function qmckl_dgemm
|
||||
#+END_src
|
||||
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_dgemm &
|
||||
(context, TransA, TransB, m, n, k, alpha, A, lda, B, ldb, beat, C, ldc) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
logical*8 (c_bool) , intent(in) , value :: TransA
|
||||
logical*8 (c_bool) , intent(in) , value :: TransB
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
integer (c_int64_t) , intent(in) , value :: k
|
||||
real (c_double ) , intent(in) :: alpha
|
||||
real (c_double ) , intent(in) :: A(lda,*)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(in) :: B(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
real (c_double ) , intent(in) :: beta
|
||||
real (c_double ) , intent(out) :: C(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
|
||||
end function qmckl_dgemm
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
*** Test :noexport:
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
|
||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:)
|
||||
integer*8 :: m, n, k, LDA, LDB, LDC
|
||||
integer*8 :: i,j
|
||||
logical*8 :: TransA, TransB
|
||||
double precision :: x
|
||||
|
||||
TransA = .False.
|
||||
TransB = .False.
|
||||
m = 5
|
||||
k = 4
|
||||
n = 6
|
||||
LDA = m
|
||||
LDB = k
|
||||
LDC = m
|
||||
|
||||
allocate( A(LDA,k), B(LDB,n) , C(LDC,n), D(LDC,n))
|
||||
|
||||
A = 0.d0
|
||||
B = 0.d0
|
||||
C = 0.d0
|
||||
D = 0.d0
|
||||
do j=1,m
|
||||
do i=1,k
|
||||
A(i,j) = -10.d0 + dble(i+j)
|
||||
end do
|
||||
end do
|
||||
|
||||
do j=1,k
|
||||
do i=1,n
|
||||
B(i,j) = -10.d0 + dble(i+j)
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_dgemm = qmckl_dgemm(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)
|
||||
|
||||
if (test_qmckl_dgemm /= QMCKL_SUCCESS) return
|
||||
|
||||
test_qmckl_dgemm = QMCKL_FAILURE
|
||||
|
||||
x = 0.d0
|
||||
do j=1,m
|
||||
do i=l,n
|
||||
do l=1,k
|
||||
D(i,j) += D(i,j) + (A(i,k)*B(k,j))
|
||||
end do
|
||||
x = x + (D(i,j) - C(i,j))**2
|
||||
end do
|
||||
end do
|
||||
|
||||
if (dabs(x) <= 1.d-15) then
|
||||
test_qmckl_dgemm = QMCKL_SUCCESS
|
||||
endif
|
||||
|
||||
deallocate(A,B)
|
||||
end function test_qmckl_dgemm
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
qmckl_exit_code test_qmckl_dgemm(qmckl_context context);
|
||||
assert(QMCKL_SUCCESS == test_qmckl_dgemm(context));
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
|
||||
return 0;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
@ -9,4 +9,5 @@ qmckl_ao.org
|
||||
qmckl_jastrow.org
|
||||
qmckl_distance.org
|
||||
qmckl_utils.org
|
||||
qmckl_blas.org
|
||||
qmckl_tests.org
|
||||
|
||||
@ -40,6 +40,7 @@
|
||||
f_of_c_d = { '' : ''
|
||||
, 'qmckl_context' : 'integer (c_int64_t)'
|
||||
, 'qmckl_exit_code' : 'integer (c_int32_t)'
|
||||
, 'bool' : 'logical*8'
|
||||
, 'int32_t' : 'integer (c_int32_t)'
|
||||
, 'int64_t' : 'integer (c_int64_t)'
|
||||
, 'float' : 'real (c_float )'
|
||||
@ -58,6 +59,7 @@ ctypeid_d = { '' : ''
|
||||
, 'real' : 'real(c_float)'
|
||||
, 'real*8' : 'real(c_double)'
|
||||
, 'character' : 'character(c_char)'
|
||||
, 'character' : 'character(c_char)'
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user