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https://github.com/TREX-CoE/qmckl.git
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Tests in Fortran
This commit is contained in:
parent
4c7b2213f4
commit
d91cb765e3
10
src/Makefile
10
src/Makefile
@ -6,6 +6,14 @@ FFLAGS=-fPIC -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wi
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LIBS=-lgfortran -lm
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#CC=icc
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#CFLAGS=-fPIC -g
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#
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#FC=ifort
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#FFLAGS=-fPIC -g
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#
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#LIBS=-lm -lifcore -lirc
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export CC CFLAGS FC FFLAGS LIBS
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@ -25,7 +33,7 @@ doc:$(ORG_SOURCE_FILES)
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./create_doc.sh $(ORG_SOURCE_FILES)
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clean:
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rm -f qmckl.h test_qmckl_* test_qmckl.c qmckl_*.f90 qmckl_*.c qmckl_*.o qmckl_*.h Makefile.generated libqmckl.so *.html
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rm -f qmckl.h test_qmckl_* test_qmckl.c qmckl_*.f90 qmckl_*.c qmckl_*.o qmckl_*.h Makefile.generated libqmckl.so *.html *.fh
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Makefile.generated: $(ORG_SOURCE_FILES) Makefile create_makefile.sh
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./create_makefile.sh $(ORG_SOURCE_FILES)
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@ -72,9 +72,13 @@ rm ${nb}.md
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** Writing in Fortran
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The Fortran source files should provide a C interface using
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iso-c-binding. The name of the Fortran source files should end
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=iso_c_binding=. The name of the Fortran source files should end
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with =_f.f90= to be properly handled by the Makefile.
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The names of the functions defined in fortran should be the same as
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those exposed in the API suffixed by =_f=.
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Fortran interface files should also be written in a file with a
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=.fh= extension.
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** Coding style
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# TODO: decide on a coding style
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@ -124,7 +128,6 @@ rm ${nb}.md
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To facilitate the use in other languages than C, we provide some
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bindings in other languages in other repositories.
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** Global state
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Global variables should be avoided in the library, because it is
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251
src/qmckl_ao.org
251
src/qmckl_ao.org
@ -12,10 +12,11 @@
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This files contains all the routines for the computation of the
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values, gradients and Laplacian of the atomic basis functions.
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3 files are produced:
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4 files are produced:
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- a header file : =qmckl_ao.h=
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- a source file : =qmckl_ao.f90=
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- a test file : =test_qmckl_ao.c=
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- a C test file : =test_qmckl_ao.c=
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- a Fortran test file : =test_qmckl_ao_f.f90=
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*** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_ao.h
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@ -25,11 +26,6 @@ values, gradients and Laplacian of the atomic basis functions.
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#include "qmckl_distance.h"
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#+END_SRC
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*** Source :noexport:
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.f90
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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#include <math.h>
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@ -131,40 +127,64 @@ integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) &
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end function qmckl_ao_powers
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#+END_SRC
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.fh
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interface
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integer(c_int32_t) function qmckl_ao_powers(context, n, X, LMAX, P, ldp) bind(C)
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use, intrinsic :: iso_c_binding
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: n
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integer (c_int64_t) , intent(in) , value :: ldp
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real (c_double) , intent(in) :: X(n)
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integer (c_int32_t) , intent(in) :: LMAX(n)
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real (c_double) , intent(out) :: P(ldp,n)
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end function qmckl_ao_powers
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end interface
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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{
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int64_t n, LDP ;
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int32_t *LMAX ;
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double *X, *P ;
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int i, j;
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#+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
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integer(c_int32_t) function test_qmckl_ao_powers(context) bind(C)
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use, intrinsic :: iso_c_binding
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implicit none
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include 'qmckl_ao.fh'
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integer(c_int64_t), intent(in), value :: context
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integer*8 :: n, LDP
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integer, allocatable :: LMAX(:)
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double precision, allocatable :: X(:), P(:,:)
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integer*8 :: i,j
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n = 100;
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LDP = 10;
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allocate(X(n), P(LDP,n), LMAX(n))
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do j=1,n
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X(j) = -5.d0 + 0.1d0 * dble(j)
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LMAX(j) = 1 + int(mod(j, 9),4)
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end do
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test_qmckl_ao_powers = qmckl_ao_powers(context, n, X, LMAX, P, LDP)
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if (test_qmckl_ao_powers /= 0) return
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test_qmckl_ao_powers = -1
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do j=1,n
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do i=1,LMAX(j)
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if ( dabs(1.d0 - P(i,j) / (X(j)**i)) > 1.d-14 ) return
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end do
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end do
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X = (double*) qmckl_malloc (context, n*sizeof(double));
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LMAX = (int32_t*) qmckl_malloc (context, n*sizeof(int32_t));
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P = (double*) qmckl_malloc (context, LDP*n*sizeof(double));
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test_qmckl_ao_powers = 0
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deallocate(X,P,LMAX)
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end function test_qmckl_ao_powers
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#+END_SRC
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for (j=0 ; j<n ; j++) {
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X[j] = -5. + 0.1 * (double) (j);
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LMAX[j] = 1 + (j % 9);
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}
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munit_assert_int64(QMCKL_SUCCESS, ==,
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qmckl_ao_powers(context, n, X, LMAX, P, LDP) );
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for (j=0 ; j<n ; j++) {
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for (i=0 ; i<LMAX[j] ; i++) {
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munit_assert_double_equal( P[i+j*LDP], pow(X[j],i+1), 10 );
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}
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}
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qmckl_free(X);
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qmckl_free(P);
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qmckl_free(LMAX);
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}
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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int test_qmckl_ao_powers(qmckl_context context);
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munit_assert_int(0, ==, test_qmckl_ao_powers(context));
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#+END_SRC
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** =qmckl_ao_polynomial_vgl=
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@ -312,76 +332,115 @@ integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, l
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end function qmckl_ao_polynomial_vgl
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#+END_SRC
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#+BEGIN_SRC f90 :comments link :tangle qmckl_ao.fh
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interface
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integer(c_int32_t) function qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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bind(C)
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use, intrinsic :: iso_c_binding
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int64_t) , intent(in) , value :: ldl
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integer (c_int64_t) , intent(in) , value :: ldv
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real (c_double) , intent(in) :: X(3), R(3)
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integer (c_int64_t) , intent(out) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
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real (c_double) , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
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end function qmckl_ao_polynomial_vgl
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end interface
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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{
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#include <stdio.h>
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double X[3] = { 1.1 , 2.2 , 3.3 };
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double R[3] = { 0.1 , 1.2 , -2.3 };
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double Y[3];
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int32_t lmax = 4;
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int64_t n = 0;
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int64_t ldl = 3;
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int64_t ldv = 100;
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int32_t* L_mem;
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int32_t* L[100];
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double* VGL_mem;
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double* VGL[100];
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int j;
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#+BEGIN_SRC f90 :comments link :tangle test_qmckl_ao_f.f90
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integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
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use, intrinsic :: iso_c_binding
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implicit none
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include 'qmckl_ao.fh'
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int d = (lmax+1)*(lmax+2)*(lmax+3)/6;
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integer(c_int64_t), intent(in), value :: context
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integer :: lmax, d, i
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integer, allocatable :: L(:,:)
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integer*8 :: n, ldl, ldv, j
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double precision :: X(3), R(3), Y(3)
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double precision, allocatable :: VGL(:,:)
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double precision :: w
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L_mem = (int32_t*) malloc(ldl*100*sizeof(int32_t));
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VGL_mem = (double*) malloc(ldv*100*sizeof(double));
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X = (/ 1.1 , 2.2 , 3.3 /)
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R = (/ 0.1 , 1.2 , -2.3 /)
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Y(:) = X(:) - R(:)
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munit_assert_int64(QMCKL_SUCCESS, ==,
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qmckl_ao_polynomial_vgl(context, X, R, lmax, &n, L_mem, ldl, VGL_mem, ldv) );
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lmax = 4;
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n = 0;
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ldl = 3;
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ldv = 100;
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munit_assert_int64( n, ==, d );
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for (j=0 ; j<n ; j++) {
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L[j] = &L_mem[j*ldl];
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VGL[j] = &VGL_mem[j*ldv];
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}
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d = (lmax+1)*(lmax+2)*(lmax+3)/6
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Y[0] = X[0] - R[0];
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Y[1] = X[1] - R[1];
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Y[2] = X[2] - R[2];
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for (j=0 ; j<n ; j++) {
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munit_assert_int64( L[j][0], >=, 0 );
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munit_assert_int64( L[j][1], >=, 0 );
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munit_assert_int64( L[j][2], >=, 0 );
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munit_assert_double_equal( VGL[j][0],
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pow(Y[0],L[j][0]) * pow(Y[1],L[j][1]) * pow(Y[2],L[j][2]), 10 );
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if (L[j][0] < 1) {
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munit_assert_double_equal( VGL[j][1], 0., 10);
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} else {
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munit_assert_double_equal( VGL[j][1],
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L[j][0] * pow(Y[0],L[j][0]-1) * pow(Y[1],L[j][1]) * pow(Y[2],L[j][2]), 10 );
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}
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if (L[j][1] < 1) {
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munit_assert_double_equal( VGL[j][2], 0., 10);
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} else {
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munit_assert_double_equal( VGL[j][2],
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L[j][1] * pow(Y[0],L[j][0]) * pow(Y[1],L[j][1]-1) * pow(Y[2],L[j][2]), 10 );
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}
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if (L[j][2] < 1) {
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munit_assert_double_equal( VGL[j][3], 0., 10);
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} else {
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munit_assert_double_equal( VGL[j][3],
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L[j][2] * pow(Y[0],L[j][0]) * pow(Y[1],L[j][1]) * pow(Y[2],L[j][2]-1), 10 );
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}
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allocate (L(ldl,100), VGL(ldv,100))
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double w = 0.;
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if (L[j][0] > 1) w += L[j][0] * (L[j][0]-1) * pow(Y[0],L[j][0]-2) * pow(Y[1],L[j][1]) * pow(Y[2],L[j][2]);
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if (L[j][1] > 1) w += L[j][1] * (L[j][1]-1) * pow(Y[0],L[j][0]) * pow(Y[1],L[j][1]-2) * pow(Y[2],L[j][2]);
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if (L[j][2] > 1) w += L[j][2] * (L[j][2]-1) * pow(Y[0],L[j][0]) * pow(Y[1],L[j][1]) * pow(Y[2],L[j][2]-2);
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munit_assert_double_equal( VGL[j][4], w, 10 );
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}
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free(L_mem);
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free(VGL_mem);
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}
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test_qmckl_ao_polynomial_vgl = &
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qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv)
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if (test_qmckl_ao_polynomial_vgl /= 0) return
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test_qmckl_ao_polynomial_vgl = -1
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if (n /= d) return
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do j=1,n
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do i=1,3
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if (L(i,j) < 0) return
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end do
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if (dabs(1.d0 - VGL(1,j) / (&
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Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**L(3,j) &
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)) > 1.d-14 ) return
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if (L(1,j) < 1) then
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if (VGL(2,j) /= 0.d0) return
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else
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if (dabs(1.d0 - VGL(2,j) / (&
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L(1,j) * Y(1)**(L(1,j)-1) * Y(2)**L(2,j) * Y(3)**L(3,j) &
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)) > 1.d-14 ) return
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end if
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if (L(2,j) < 1) then
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if (VGL(3,j) /= 0.d0) return
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else
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if (dabs(1.d0 - VGL(3,j) / (&
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L(2,j) * Y(1)**L(1,j) * Y(2)**(L(2,j)-1) * Y(3)**L(3,j) &
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)) > 1.d-14 ) return
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end if
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if (L(3,j) < 1) then
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if (VGL(4,j) /= 0.d0) return
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else
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if (dabs(1.d0 - VGL(4,j) / (&
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L(3,j) * Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**(L(3,j)-1) &
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)) > 1.d-14 ) return
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end if
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w = 0.d0
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if (L(1,j) > 1) then
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w = w + L(1,j) * (L(1,j)-1) * Y(1)**(L(1,j)-2) * Y(2)**L(2,j) * Y(3)**L(3,j)
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end if
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if (L(2,j) > 1) then
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w = w + L(2,j) * (L(2,j)-1) * Y(1)**L(1,j) * Y(2)**(L(2,j)-2) * Y(3)**L(3,j)
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end if
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if (L(3,j) > 1) then
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w = w + L(3,j) * (L(3,j)-1) * Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**(L(3,j)-2)
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end if
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if (dabs(1.d0 - VGL(5,j) / w) > 1.d-14 ) return
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end do
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test_qmckl_ao_polynomial_vgl = 0
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deallocate(L,VGL)
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end function test_qmckl_ao_polynomial_vgl
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#+END_SRC
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#+BEGIN_SRC C :comments link :tangle test_qmckl_ao.c
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int test_qmckl_ao_polynomial_vgl(qmckl_context context);
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munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
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#+END_SRC
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#+END_SRC
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* TODO Gaussian basis functions
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@ -14,7 +14,8 @@ Function for the computation of distances between particles.
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3 files are produced:
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- a header file : =qmckl_distance.h=
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- a source file : =qmckl_distance.f90=
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- a test file : =test_qmckl_distance.c=
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- a C test file : =test_qmckl_distance.c=
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- a Fortran test file : =test_qmckl_distance_f.f90=
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*** Header :noexport:
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#+BEGIN_SRC C :comments link :tangle qmckl_distance.h
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@ -23,10 +24,6 @@ Function for the computation of distances between particles.
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#include "qmckl_context.h"
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#+END_SRC
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*** Source :noexport:
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#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.f90
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#+END_SRC
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*** Test :noexport:
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#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
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#include <math.h>
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@ -132,10 +129,10 @@ integer function qmckl_distance_sq_f(context, m, n, A, LDA, B, LDB, C, LDC) resu
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do j=1,n
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do i=1,m
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x = A(i,1) - B(j,1)
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y = A(i,2) - B(j,2)
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z = A(i,3) - B(j,3)
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C(i,j) = x*x + y*y + z*z
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x = A(i,1) - B(j,1)
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y = A(i,2) - B(j,2)
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z = A(i,3) - B(j,3)
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C(i,j) = x*x + y*y + z*z
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end do
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end do
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@ -162,60 +159,77 @@ integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C,
|
||||
end function qmckl_distance_sq
|
||||
#+END_SRC
|
||||
|
||||
#+BEGIN_SRC f90 :comments link :tangle qmckl_distance.fh
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: m, n
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double) , intent(in) :: A(lda,3)
|
||||
real (c_double) , intent(in) :: B(ldb,3)
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real (c_double) , intent(out) :: C(ldc,n)
|
||||
end function qmckl_distance_sq
|
||||
end interface
|
||||
#+END_SRC
|
||||
|
||||
*** Test :noexport:
|
||||
#+BEGIN_SRC f90 :comments link :tangle test_qmckl_distance_f.f90
|
||||
integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
|
||||
use iso_c_binding
|
||||
implicit none
|
||||
integer(c_int64_t), intent(in), value :: context
|
||||
#+BEGIN_SRC f90 :comments link :tangle test_qmckl_distance_f.f90
|
||||
integer(c_int32_t) function test_qmckl_distance_sq(context) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
include 'qmckl_distance.fh'
|
||||
integer(c_int64_t), intent(in), value :: context
|
||||
|
||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||
integer*8 :: m, n, LDA, LDB, LDC
|
||||
double precision :: x
|
||||
integer*8 :: i,j
|
||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||
integer*8 :: m, n, LDA, LDB, LDC
|
||||
double precision :: x
|
||||
integer*8 :: i,j
|
||||
|
||||
integer, external :: qmckl_distance_sq_f
|
||||
m = 5
|
||||
n = 6
|
||||
LDA = 6
|
||||
LDB = 10
|
||||
LDC = 5
|
||||
|
||||
m = 5
|
||||
n = 6
|
||||
LDA = 6
|
||||
LDB = 10
|
||||
LDC = 5
|
||||
allocate( A(LDA,3), B(LDB,3), C(LDC,n) )
|
||||
|
||||
allocate( A(LDA,3), B(LDB,3), C(LDC,n) )
|
||||
do j=1,3
|
||||
do i=1,m
|
||||
A(i,j) = -10.d0 + dble(i+j)
|
||||
end do
|
||||
do i=1,n
|
||||
B(i,j) = -1.d0 + dble(i*j)
|
||||
end do
|
||||
end do
|
||||
|
||||
do j=1,3
|
||||
do i=1,m
|
||||
A(i,j) = -10.d0 + dble(i+j)
|
||||
end do
|
||||
do i=1,n
|
||||
B(i,j) = -1.d0 + dble(i*j)
|
||||
end do
|
||||
end do
|
||||
test_qmckl_distance_sq = qmckl_distance_sq(context, m, n, A, LDA, B, LDB, C, LDC)
|
||||
if (test_qmckl_distance_sq /= 0) return
|
||||
|
||||
test_qmckl_distance_sq = qmckl_distance_sq_f(context, m, n, A, LDA, B, LDB, C, LDC)
|
||||
if (test_qmckl_distance_sq /= 0) return
|
||||
test_qmckl_distance_sq = -1
|
||||
|
||||
test_qmckl_distance_sq = -1
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = (A(i,1)-B(j,1))**2 + &
|
||||
(A(i,2)-B(j,2))**2 + &
|
||||
(A(i,3)-B(j,3))**2
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-12 ) return
|
||||
end do
|
||||
end do
|
||||
test_qmckl_distance_sq = 0
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
x = (A(i,1)-B(j,1))**2 + &
|
||||
(A(i,2)-B(j,2))**2 + &
|
||||
(A(i,3)-B(j,3))**2
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-12 ) return
|
||||
end do
|
||||
end do
|
||||
test_qmckl_distance_sq = 0
|
||||
deallocate(A,B,C)
|
||||
end function test_qmckl_distance_sq
|
||||
#+END_SRC
|
||||
|
||||
deallocate(A,B,C)
|
||||
end function test_qmckl_distance_sq
|
||||
#+END_SRC
|
||||
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||
int test_qmckl_distance_sq(qmckl_context context);
|
||||
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
||||
#+END_SRC
|
||||
#+BEGIN_SRC C :comments link :tangle test_qmckl_distance.c
|
||||
int test_qmckl_distance_sq(qmckl_context context);
|
||||
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
||||
#+END_SRC
|
||||
* End of files
|
||||
|
||||
*** Header :noexport:
|
||||
|
||||
Loading…
Reference in New Issue
Block a user