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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewalds_multipole_sr.fypp340 dp_j = HUGE(0.0_dp)
350 dp_j = dipoles(:,atom_a)
421 tmp= - (dp_i(1)*(tij_ab(1,1)*dp_j(1)+&
422 tij_ab(2,1)*dp_j(2)+&
424 dp_i(2)*(tij_ab(1,2)*dp_j(1)+&
544 - ch_i*(tij_a(1)*dp_j(1)+&
545 tij_a(2)*dp_j(2)+&
546 tij_a(3)*dp_j(3))
551 + ch_i*(damptji_a(1)*dp_j(1)+&
552 damptji_a(2)*dp_j(2)+&
[all …]
H A Dse_fock_matrix_integrals.F1099 REAL(KIND=dp), DIMENSION(3) :: dp_i, dp_j, ef1_i, ef1_j, fr, tij_a local
H A Dewalds_multipole.F386 dp_j, ef1_i, ef1_j, fr, rab, tij_a local
560 REAL(KIND=dp), DIMENSION(3) :: dp_i, dp_j, ef1_i, ef1_j, fr, rab, tij_a local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewalds_multipole_sr.fypp340 dp_j = HUGE(0.0_dp)
350 dp_j = dipoles(:,atom_a)
421 tmp= - (dp_i(1)*(tij_ab(1,1)*dp_j(1)+&
422 tij_ab(2,1)*dp_j(2)+&
424 dp_i(2)*(tij_ab(1,2)*dp_j(1)+&
544 - ch_i*(tij_a(1)*dp_j(1)+&
545 tij_a(2)*dp_j(2)+&
546 tij_a(3)*dp_j(3))
551 + ch_i*(damptji_a(1)*dp_j(1)+&
552 damptji_a(2)*dp_j(2)+&
[all …]
H A Dse_fock_matrix_integrals.F1099 REAL(KIND=dp), DIMENSION(3) :: dp_i, dp_j, ef1_i, ef1_j, fr, tij_a local
H A Dewalds_multipole.F389 dp_j, ef1_i, ef1_j, fr, rab, tij_a local
563 REAL(KIND=dp), DIMENSION(3) :: dp_i, dp_j, ef1_i, ef1_j, fr, rab, tij_a local
/dports/science/plumed/plumed2-2.7.2/src/reference/
H A DReferenceArguments.cpp150 double dp_j; in calculateArgumentDistance() local
152 if(i==j) dp_j=dp_i; in calculateArgumentDistance()
153 else dp_j=vals[jk]->difference( reference_args[j], arg[jk] ); in calculateArgumentDistance()
155 …arg_ders[ ik ]+=2.0*metric(i,j)*dp_j; // Factor of two for off diagonal terms as you have terms… in calculateArgumentDistance()
156 r+=dp_i*dp_j*metric(i,j); in calculateArgumentDistance()
/dports/science/plumed/plumed2-2.7.2/src/tools/
H A DKernelFunctions.cpp320 double dp_i, dp_j; derivatives[i]=0; in evaluate() local
323 if(i==j) dp_j=dp_i; in evaluate()
324 else dp_j=-pos[j]->difference( center[j] ); in evaluate()
326 derivatives[i]+=mymatrix(i,j)*dp_j; in evaluate()
327 r2+=dp_i*dp_j*mymatrix(i,j); in evaluate()
/dports/science/plumed/plumed2-2.7.2/src/bias/
H A DMetaD.cpp1590 double dp_j=difference(j,hill.center[j],pcv[j]); in evaluateGaussian() local
1591 dp2+=dp_i*dp_j*mymatrix(i,j); in evaluateGaussian()