/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | ewalds_multipole_sr.fypp | 340 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 …]
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H A D | se_fock_matrix_integrals.F | 1099 REAL(KIND=dp), DIMENSION(3) :: dp_i, dp_j, ef1_i, ef1_j, fr, tij_a local
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H A D | ewalds_multipole.F | 386 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | ewalds_multipole_sr.fypp | 340 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 …]
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H A D | se_fock_matrix_integrals.F | 1099 REAL(KIND=dp), DIMENSION(3) :: dp_i, dp_j, ef1_i, ef1_j, fr, tij_a local
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H A D | ewalds_multipole.F | 389 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
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/dports/science/plumed/plumed2-2.7.2/src/reference/ |
H A D | ReferenceArguments.cpp | 150 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()
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/dports/science/plumed/plumed2-2.7.2/src/tools/ |
H A D | KernelFunctions.cpp | 320 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()
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/dports/science/plumed/plumed2-2.7.2/src/bias/ |
H A D | MetaD.cpp | 1590 double dp_j=difference(j,hill.center[j],pcv[j]); in evaluateGaussian() local 1591 dp2+=dp_i*dp_j*mymatrix(i,j); in evaluateGaussian()
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