Home
last modified time | relevance | path

Searched refs:dispm (Results 1 – 19 of 19) sorted by relevance

/dports/science/xtb/xtb-6.4.1/src/disp/
H A Ddftd4.F9069 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 …]
/dports/science/xtb/xtb-6.4.1/src/xtb/
H A Ddispersion.f9050 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, &
H A Ddata.f9063 type(TDispersionModel) :: dispm component
H A Dgfn2.f90772 call newD4Model(self%dispm,self%g_a, self%g_c, p_refq_gfn2xtb)
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dgdisp0.f9089 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 …]
H A Dtopology.f9091 type(TDispersionModel) :: dispm
H A Dgfnff_eg.f90285 call d3_gradient(topo%dispm, n, at, xyz, nd3, d3list, topo%zetac6, &
/dports/astro/pykep/pykep-2.6/src/third_party/cspice/
H A Dckw04a.c27 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_()
/dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/
H A Dckw04a.c27 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_()
/dports/science/xtb/xtb-6.4.1/TESTSUITE/
H A Ddftd4.f9075 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 …]
/dports/biology/ncbi-toolkit/ncbi/biostruc/cdd/
H A Dthrdzsc.c101 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()
/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/algo/structure/threader/
H A Dthrdzsc.cpp100 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()
/dports/science/PETSc/petsc-3.14.1/src/mat/impls/adj/mpi/
H A Dmpiadj.c715 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()
/dports/science/xtb/xtb-6.4.1/src/main/
H A Dproperty.F90175 & 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, &
H A Dsetup.f90261 call newD3Model(calc%topo%dispm, mol%n, mol%at)
/dports/science/gnudatalanguage/gdl-1.0.1/src/pro/
H A Dread_gif.pro52 …disposal_method=dispm, multiple=mult, repeat_count=rcount, transparent=transp, user_input= user_in…
/dports/science/xtb/xtb-6.4.1/src/
H A Dread_gfn_param.f90251 call newD4Model(xtbData%dispersion%dispm, xtbData%dispersion%g_a, &
305 call newD4Model(xtbData%dispersion%dispm, xtbData%dispersion%g_a, &
H A Dscf_module.F90755 call d4_gradient(mol, xtbData%dispersion%dispm, trans, &
H A Dpeeq_module.f90343 call d4_gradient(mol, xtbData%dispersion%dispm, trans, xtbData%dispersion%dpar, &