/dports/science/xtb/xtb-6.4.1/src/disp/ |
H A D | dftd4.F90 | 69 dispm%atoms = 0 85 dispm%atoms(ia) = dispm%atoms(ia)+1 91 if (dispm%atoms(i) > 0 .and. dispm%atoms(j) > 0) then 94 alpha = dispm%alpha(:,ii,i)*dispm%alpha(:,jj,j) 119 call init(dispm) 166 dispm%atoms = 0 167 dispm%nref = 0 194 alpha = dispm%alpha(:,ii,i)*dispm%alpha(:,jj,j) 632 if (maxval(dispm%cn(:dispm%nref(ia),ia)).eq.dispm%cn(ii,ia)) then 908 if (maxval(dispm%cn(:dispm%nref(ia),ia)).eq.dispm%cn(ii,ia)) then [all …]
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/dports/science/xtb/xtb-6.4.1/src/xtb/ |
H A D | dispersion.f90 | 50 type(TDispersionModel), pointer :: dispm => null() component 85 self%dispm => input%dispm 86 call d4dim(self%dispm, mol%n, mol%at, self%ndim) 97 k = k + self%dispm%nref(mol%at(iat)) 101 call d4(self%dispm, mol%n, self%ndim, mol%at, self%wf, self%g_a, & 103 call build_wdispmat(self%dispm, mol%n, self%ndim, mol%at, self%itbl, mol%xyz, & 119 call disppot(self%dispm, size(id), self%ndim, id, self%itbl, qat, self%g_a, self%g_c, & 135 energy = edisp_scc(self%dispm, size(id), self%ndim, id, self%itbl, qat, self%g_a, &
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H A D | data.f90 | 63 type(TDispersionModel) :: dispm component
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H A D | gfn2.f90 | 772 call newD4Model(self%dispm,self%g_a, self%g_c, p_refq_gfn2xtb)
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | gdisp0.f90 | 89 type(TDispersionModel), intent(in) :: dispm 113 do iref = 1, dispm%nref(ati) 119 do iref = 1, dispm%nref(ati) 125 if (maxval(dispm%cn(:dispm%nref(ati), ati)) & 126 & == dispm%cn(iref, ati)) then 196 type(TDispersionModel), intent(in) :: dispm 223 do iref = 1, dispm%nref(ati) 224 do jref = 1, dispm%nref(atj) 225 refc6 = dispm%c6(iref, jref, ati, atj) 244 type(TDispersionModel), intent(in) :: dispm [all …]
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H A D | topology.f90 | 91 type(TDispersionModel) :: dispm
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H A D | gfnff_eg.f90 | 285 call d3_gradient(topo%dispm, n, at, xyz, nd3, d3list, topo%zetac6, &
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/dports/astro/pykep/pykep-2.6/src/third_party/cspice/ |
H A D | ckw04a.c | 27 integer dispm, kk; in ckw04a_() local 755 dispm = 0; in ckw04a_() 773 zzck4i2d_(numcft, &c__7, &c_b20, &pktdat[dispm + 2]); in ckw04a_() 780 pktdat[kk + dispm - 1] = pktdat[kk + 6 + displm - 1]; in ckw04a_() 785 pktdat[dispm] = pktdat[displm]; in ckw04a_() 786 pktdat[dispm + 1] = pktdat[displm + 1]; in ckw04a_() 795 dispm += pktsiz[k - 1]; in ckw04a_()
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/dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/ |
H A D | ckw04a.c | 27 integer dispm, kk; in ckw04a_() local 755 dispm = 0; in ckw04a_() 773 zzck4i2d_(numcft, &c__7, &c_b20, &pktdat[dispm + 2]); in ckw04a_() 780 pktdat[kk + dispm - 1] = pktdat[kk + 6 + displm - 1]; in ckw04a_() 785 pktdat[dispm] = pktdat[displm]; in ckw04a_() 786 pktdat[dispm + 1] = pktdat[displm + 1]; in ckw04a_() 795 dispm += pktsiz[k - 1]; in ckw04a_()
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/dports/science/xtb/xtb-6.4.1/TESTSUITE/ |
H A D | dftd4.f90 | 75 type(TDispersionModel) :: dispm local 95 call newD4Model(dispm,g_a,g_c,refqmode) 292 type(TDispersionModel) :: dispm local 312 call newD4Model(dispm,g_a,g_c,refqmode) 343 call d4_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, 60.0_wp, & 509 type(TDispersionModel) :: dispm local 529 call newD4Model(dispm,g_a,g_c,refqmode) 570 call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, & 577 call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, & 694 type(TDispersionModel) :: dispm local [all …]
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/dports/biology/ncbi-toolkit/ncbi/biostruc/cdd/ |
H A D | thrdzsc.c | 101 float disp,dispm,dispp;/* Square root of variance */ in zsc() local 350 dispm=sqrt(((float)avgm2 - (avgm*avgm)/n_perm)/(n_perm-1)); in zsc() 360 ttb->errm[i_max]=dispm*ScalingFactor; in zsc()
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/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/algo/structure/threader/ |
H A D | thrdzsc.cpp | 100 float disp,dispm,dispp;/* Square root of variance */ in zsc() local 349 dispm=sqrt(((float)avgm2 - (avgm*avgm)/n_perm)/(n_perm-1)); in zsc() 359 ttb->errm[i_max]=dispm*ScalingFactor; in zsc()
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/dports/science/PETSc/petsc-3.14.1/src/mat/impls/adj/mpi/ |
H A D | mpiadj.c | 715 PetscMPIInt mnz,mm,*allnz,*allm,size,*dispnz,*dispm; in MatMPIAdjToSeq_MPIAdj() local 742 ierr = PetscMalloc2(size,&allm,size,&dispm);CHKERRQ(ierr); in MatMPIAdjToSeq_MPIAdj() 744 dispm[0] = 0; for (i=1; i<size; i++) dispm[i] = dispm[i-1]+ allm[i-1]; in MatMPIAdjToSeq_MPIAdj() 745 …ierr = MPI_Allgatherv(adj->i,mm,MPIU_INT,II,allm,dispm,MPIU_INT,PetscObjectComm((PetscObject)A));C… in MatMPIAdjToSeq_MPIAdj() 746 ierr = PetscFree2(allm,dispm);CHKERRQ(ierr); in MatMPIAdjToSeq_MPIAdj()
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/dports/science/xtb/xtb-6.4.1/src/main/ |
H A D | property.F90 | 175 & xtbData%dispersion%dispm) 180 & xtbData%dispersion%dispm) 772 type(TDispersionModel), intent(in) :: dispm 783 call d4dim(dispm,n,at,dispdim) 788 call d4(dispm,n,dispdim,at,wf,g_a,g_c,covcn,gw,c6ref) 789 call mdisp(dispm,n,dispdim,at,q,xyz,g_a,g_c,gw,c6ref, &
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H A D | setup.f90 | 261 call newD3Model(calc%topo%dispm, mol%n, mol%at)
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/dports/science/gnudatalanguage/gdl-1.0.1/src/pro/ |
H A D | read_gif.pro | 52 …disposal_method=dispm, multiple=mult, repeat_count=rcount, transparent=transp, user_input= user_in…
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | read_gfn_param.f90 | 251 call newD4Model(xtbData%dispersion%dispm, xtbData%dispersion%g_a, & 305 call newD4Model(xtbData%dispersion%dispm, xtbData%dispersion%g_a, &
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H A D | scf_module.F90 | 755 call d4_gradient(mol, xtbData%dispersion%dispm, trans, &
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H A D | peeq_module.f90 | 343 call d4_gradient(mol, xtbData%dispersion%dispm, trans, xtbData%dispersion%dpar, &
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