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Bug fix and unit tests for fix external-related commands

This commit is contained in:
Karl Hammond 2022-12-01 23:49:17 -06:00
parent 713c7d3508
commit c2a0660112
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3 changed files with 157 additions and 8 deletions
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12
fortran/lammps.f90
View File

@ -2682,8 +2682,8 @@ CONTAINS
CHARACTER(LEN=*), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), TARGET, INTENT(IN) :: virial
TYPE(c_ptr) :: Cid, Cvirial
TYPE(c_ptr), TARGET :: Cptr
INTEGER(c_int) :: nlocal
TYPE(c_ptr), DIMENSION(:), ALLOCATABLE, TARGET :: Cptr
INTEGER(c_int) :: nlocal, i
nlocal = lmp_extract_setting(self, 'nlocal')
IF (SIZE(virial,2) < nlocal .OR. SIZE(virial,1) /= 6) THEN
@ -2692,10 +2692,14 @@ CONTAINS
&[Fortran/fix_external_set_energy_peratom]')
END IF
Cid = f2c_string(id)
Cptr = C_LOC(virial(1,1))
Cvirial = C_LOC(Cptr)
ALLOCATE(Cptr(nlocal))
DO i = 1, nlocal
Cptr(i) = C_LOC(virial(1,i))
END DO
Cvirial = C_LOC(Cptr(1))
CALL lammps_fix_external_set_virial_peratom(self%handle, Cid, Cvirial)
CALL lammps_free(Cid)
DEALLOCATE(Cptr)
END SUBROUTINE lmp_fix_external_set_virial_peratom
SUBROUTINE lmp_fix_external_set_vector_length(self, id, length)

88
unittest/fortran/test_fortran_fixexternal.f90
View File

@ -4,6 +4,7 @@ MODULE ext_stuff
USE LIBLAMMPS
IMPLICIT NONE
INTEGER, PARAMETER :: vec_length = 8
REAL(c_double), SAVE :: direction = 1.0_c_double
REAL(c_double), DIMENSION(:,:), POINTER, SAVE :: f3 => NULL(), f4 => NULL()
@ -20,21 +21,35 @@ CONTAINS
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(0,*) 'UMM...this should never happen.'
STOP 1
@ -48,21 +63,35 @@ CONTAINS
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1_c_int)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(0,*) 'UMM...this should never happen.'
STOP 1
@ -76,21 +105,35 @@ CONTAINS
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1_c_int64_t)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(0,*) 'UMM...this should never happen.'
STOP 1
@ -201,6 +244,7 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_fix_external_callback() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
USE ext_stuff, ONLY : vec_length
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
@ -209,6 +253,7 @@ SUBROUTINE f_lammps_setup_fix_external_callback() BIND(C)
CALL lmp%command('neigh_modify exclude group all all')
CALL lmp%command('fix ext1 all external pf/callback 1 1')
CALL lmp%command('fix ext2 all external pf/callback 1 1')
CALL lmp%fix_external_set_vector_length('ext2', vec_length)
END SUBROUTINE f_lammps_setup_fix_external_callback
SUBROUTINE f_lammps_setup_fix_external_array() BIND(C)
@ -305,6 +350,9 @@ SUBROUTINE f_lammps_find_forces() BIND(C)
f3(1,:) = 4.0_c_double
f3(2,:) = -4.0_c_double
f3(3,:) = 6.0_c_double
f4(1,:) = 10.0_c_double
f4(2,:) = -10.0_c_double
f4(3,:) = 12.0_c_double
ELSEWHERE
f3(1,:) = 5.0_c_double
f3(2,:) = -5.0_c_double
@ -334,3 +382,43 @@ SUBROUTINE f_lammps_set_virial() BIND(C)
CALL lmp%fix_external_set_virial_global('ext4', [1.0_c_double, &
2.0_c_double, 2.5_c_double, -1.0_c_double, -2.25_c_double, -3.02_c_double])
END SUBROUTINE f_lammps_set_virial
FUNCTION f_lammps_find_peratom_energy(i) RESULT(energy) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: energy
REAL(c_double), DIMENSION(:), POINTER :: e
e = lmp%extract_compute('peratom', lmp%style%atom, lmp%type%vector)
energy = e(i)
END FUNCTION f_lammps_Find_peratom_energy
SUBROUTINE f_lammps_find_peratom_virial(v, i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(c_double), DIMENSION(6) :: v
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double), DIMENSION(:,:), POINTER :: virial
virial = lmp%extract_compute('vperatom', lmp%style%atom, lmp%type%array)
v = virial(:,i)
END SUBROUTINE f_lammps_find_peratom_virial
SUBROUTINE f_lammps_fixexternal_set_vector() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff, ONLY : vec_length
IMPLICIT NONE
REAL(c_double), DIMENSION(vec_length) :: v
INTEGER :: i
DO i = 1, vec_length
v(i) = REAL(i, c_double)
CALL lmp%fix_external_set_vector('ext2', i, v(i))
END DO
END SUBROUTINE f_lammps_fixexternal_set_vector

65
unittest/fortran/wrap_fixexternal.cpp
View File

@ -23,6 +23,9 @@ void f_lammps_reverse_direction();
void f_lammps_find_forces();
void f_lammps_add_energy();
void f_lammps_set_virial();
double f_lammps_find_peratom_energy(int);
void f_lammps_find_peratom_virial(double[6], int);
void f_lammps_fixexternal_set_vector();
}
using namespace LAMMPS_NS;
@ -128,10 +131,64 @@ TEST_F(LAMMPS_fixexternal, energy_peratom)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "compute peratom all pe/atom");
double energy;
lammps_command(lmp, "run 0");
/* FIXME: the per-atom energy is NOT summed up by this function! We need
another test. */
energy = lammps_get_thermo(lmp, "pe");
EXPECT_DOUBLE_EQ(energy, 11.0);
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
energy = f_lammps_find_peratom_energy(i);
if (i == 1)
EXPECT_DOUBLE_EQ(energy, 1.0);
else
EXPECT_DOUBLE_EQ(energy, 10.0);
}
};
TEST_F(LAMMPS_fixexternal, virial_peratom)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "compute vperatom all stress/atom NULL");
double virial[6];
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
f_lammps_find_peratom_virial(virial, i);
if (i == 1)
{
EXPECT_DOUBLE_EQ(virial[0], -1.0);
EXPECT_DOUBLE_EQ(virial[1], -2.0);
EXPECT_DOUBLE_EQ(virial[2], 1.0);
EXPECT_DOUBLE_EQ(virial[3], 2.0);
EXPECT_DOUBLE_EQ(virial[4], -3.0);
EXPECT_DOUBLE_EQ(virial[5], 3.0);
}
else
{
EXPECT_DOUBLE_EQ(virial[0], -10.0);
EXPECT_DOUBLE_EQ(virial[1], -20.0);
EXPECT_DOUBLE_EQ(virial[2], 10.0);
EXPECT_DOUBLE_EQ(virial[3], 20.0);
EXPECT_DOUBLE_EQ(virial[4], -30.0);
EXPECT_DOUBLE_EQ(virial[5], 30.0);
}
}
};
TEST_F(LAMMPS_fixexternal, vector)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
f_lammps_fixexternal_set_vector();
lammps_command(lmp, "run 0");
double *v;
for (int i = 0; i < 8; i++)
{
v = (double*) lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL,
LMP_TYPE_VECTOR, i, 1);
EXPECT_DOUBLE_EQ(i+1, *v);
std::free(v);
}
};