/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_o3c_types.F | 39 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
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H A D | qs_o3c_methods.F | 127 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)
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H A D | lri_forces.F | 809 rij=rij, rik=rik, force_i=fi, force_j=fj, force_k=fk)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_o3c_types.F | 39 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
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H A D | qs_o3c_methods.F | 108 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)
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H A D | lri_forces.F | 809 rij=rij, rik=rik, force_i=fi, force_j=fj, force_k=fk)
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/dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/ |
H A D | kernels.hpp | 484 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()
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/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | forcefield.cpp | 3725 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 …]
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/dports/biology/protomol/protomol/doc/ProofAngleForce/ |
H A D | proof.tex | 91 \label{force_i} label 214 force on atom $i$ is same as given in Equation~{\ref{force_i}}. One
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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
H A D | forcefield.h | 1517 double *force_i, double *force_j);
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/dports/devel/glib20/glib-2.70.4/gio/tests/ |
H A D | gdbus-test-codegen.c | 1132 GVariant *force_i, in on_force_signal() argument 1143 g_assert_cmpint (g_variant_get_int32 (force_i), ==, 42 + 10); in on_force_signal()
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/dports/biology/protomol/protomol/doc/AngleHessian/ |
H A D | hessian.tex | 301 \label{force_i} label 418 force on atom $i$ is same as given in Equation~({\ref{force_i}}). One
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/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
H A D | openbabel.py | 3541 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)
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/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
H A D | openbabel-R.cpp | 26435 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()
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