Home
last modified time | relevance | path

Searched refs:force_i (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_o3c_types.F39 REAL(KIND=dp), DIMENSION(:, :), POINTER :: force_i component
211 NULLIFY (ijk%force_i)
303 IF (ASSOCIATED(ijk(i)%force_i)) THEN
304 DEALLOCATE (ijk(i)%force_i)
434 integral, tvec, force_i, force_j, force_k) argument
442 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
480 IF (PRESENT(force_i)) force_i => ijk%force_i
575 SUBROUTINE set_o3c_container(o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k) argument
580 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
605 IF (PRESENT(force_i)) ijk%force_i => force_i
H A Dqs_o3c_methods.F127 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
316 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
H A Dlri_forces.F809 rij=rij, rik=rik, force_i=fi, force_j=fj, force_k=fk)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_o3c_types.F39 REAL(KIND=dp), DIMENSION(:, :), POINTER :: force_i component
211 NULLIFY (ijk%force_i)
303 IF (ASSOCIATED(ijk(i)%force_i)) THEN
304 DEALLOCATE (ijk(i)%force_i)
434 integral, tvec, force_i, force_j, force_k) argument
442 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
480 IF (PRESENT(force_i)) force_i => ijk%force_i
575 SUBROUTINE set_o3c_container(o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k) argument
580 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: tvec, force_i, force_j, force_k local
605 IF (PRESENT(force_i)) ijk%force_i => force_i
H A Dqs_o3c_methods.F108 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
297 integral=iabc, tvec=tvec, force_i=fi, force_j=fj, force_k=fk)
H A Dlri_forces.F809 rij=rij, rik=rik, force_i=fi, force_j=fj, force_k=fk)
/dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/
H A Dkernels.hpp484 gmx::RVec* force_i, in spreadTwoCenterForces() argument
490 (*force_i)[m] += fij; in spreadTwoCenterForces()
513 gmx::RVec* force_i, in spreadThreeCenterForces() argument
540 (*force_i)[m] += f_i[m]; in spreadThreeCenterForces()
550 gmx::RVec* force_i, in spreadFourCenterForces() argument
579 rvec_inc(force_i->as_vec(), f_i); /* 3 */ in spreadFourCenterForces()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp3725 VectorClear(force_i); in VectorAngleDerivative()
3741 VectorClear(force_i); in VectorAngleDerivative()
3955 VectorClear(force_i); in VectorOOPDerivative()
3968 VectorClear(force_i); in VectorOOPDerivative()
3979 VectorClear(force_i); in VectorOOPDerivative()
3997 VectorClear(force_i); in VectorOOPDerivative()
4012 VectorClear(force_i); in VectorOOPDerivative()
4023 VectorClear(force_i); in VectorOOPDerivative()
4041 VectorAdd(bn, temp, force_i); in VectorOOPDerivative()
4201 VectorClear(force_i); in VectorTorsionDerivative()
[all …]
/dports/biology/protomol/protomol/doc/ProofAngleForce/
H A Dproof.tex91 \label{force_i} label
214 force on atom $i$ is same as given in Equation~{\ref{force_i}}. One
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h1517 double *force_i, double *force_j);
/dports/devel/glib20/glib-2.70.4/gio/tests/
H A Dgdbus-test-codegen.c1132 GVariant *force_i, in on_force_signal() argument
1143 g_assert_cmpint (g_variant_get_int32 (force_i), ==, 42 + 10); in on_force_signal()
/dports/biology/protomol/protomol/doc/AngleHessian/
H A Dhessian.tex301 \label{force_i} label
418 force on atom $i$ is same as given in Equation~({\ref{force_i}}). One
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py3541 def OBForceField_VectorDistanceDerivative(pos_i, pos_j, force_i, force_j): argument
3542 return _openbabel.OBForceField_VectorDistanceDerivative(pos_i, pos_j, force_i, force_j)
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp26435 R_swig_OBForceField_VectorDistanceDerivative ( SEXP pos_i, SEXP pos_j, SEXP force_i, SEXP force_j, … in R_swig_OBForceField_VectorDistanceDerivative() argument
26442 …int _rswiglen = LENGTH(force_i); arg3 = static_cast< double * >(calloc(sizeof(double), _rswiglen)); in R_swig_OBForceField_VectorDistanceDerivative()
26443 …for (_rswigi=0; _rswigi<_rswiglen; _rswigi++) { arg3[_rswigi] = REAL(force_i)[_rswigi]; } } } {… in R_swig_OBForceField_VectorDistanceDerivative()