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Searched refs:kappab (Results 1 – 11 of 11) sorted by relevance

/dports/science/PETSc/petsc-3.14.1/src/snes/tutorials/
H A Dex74fcomd.h9 double precision dx, xl0, kappa0, kappaa, kappab, visc0, erg0
15 common /func/ pi,zero, theta, dx, xl0, damfac, kappa0, kappaa, kappab, visc0, erg0
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxtb_coulomb.F131 REAL(KIND=dp), DIMENSION(5) :: kappaa, kappab local
213 CALL get_xtb_atom_param(xtb_atom_b, eta=etab, lmax=lmaxb, kappa=kappab, rcut=rcutb)
220 CALL gamma_rab_sr(gammab, dr, ni, kappaa, etaa, nj, kappab, etab, kg, rcut)
227 CALL dgamma_rab_sr(gammab, dr, ni, kappaa, etaa, nj, kappab, etab, kg, rcut)
681 SUBROUTINE gamma_rab_sr(gmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut) argument
688 REAL(dp), DIMENSION(:), INTENT(IN) :: kappab local
703 eta(i, j) = 1._dp/(etaa*(1._dp + kappaa(i))) + 1._dp/(etab*(1._dp + kappab(j)))
752 SUBROUTINE dgamma_rab_sr(dgmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut) argument
759 REAL(dp), DIMENSION(:), INTENT(IN) :: kappab local
773 eta(i, j) = 1._dp/(etaa*(1._dp + kappaa(i))) + 1._dp/(etab*(1._dp + kappab(j)))
H A Dxtb_ehess.F97 REAL(KIND=dp), DIMENSION(5) :: kappaa, kappab local
155 CALL get_xtb_atom_param(xtb_atom_b, eta=etab, lmax=lmaxb, kappa=kappab, rcut=rcutb)
162 CALL gamma_rab_sr(gammab, dr, ni, kappaa, etaa, nj, kappab, etab, kg, rcut)
H A Dxtb_matrices.F149 … REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kappaa, kappab, & local
470 kappa=kappab, hen=henb)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxtb_coulomb.F131 REAL(KIND=dp), DIMENSION(5) :: kappaa, kappab local
213 CALL get_xtb_atom_param(xtb_atom_b, eta=etab, lmax=lmaxb, kappa=kappab, rcut=rcutb)
220 CALL gamma_rab_sr(gammab, dr, ni, kappaa, etaa, nj, kappab, etab, kg, rcut)
227 CALL dgamma_rab_sr(gammab, dr, ni, kappaa, etaa, nj, kappab, etab, kg, rcut)
681 SUBROUTINE gamma_rab_sr(gmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut) argument
688 REAL(dp), DIMENSION(:), INTENT(IN) :: kappab local
703 eta(i, j) = 1._dp/(etaa*(1._dp + kappaa(i))) + 1._dp/(etab*(1._dp + kappab(j)))
752 SUBROUTINE dgamma_rab_sr(dgmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut) argument
759 REAL(dp), DIMENSION(:), INTENT(IN) :: kappab local
773 eta(i, j) = 1._dp/(etaa*(1._dp + kappaa(i))) + 1._dp/(etab*(1._dp + kappab(j)))
H A Dxtb_ehess.F97 REAL(KIND=dp), DIMENSION(5) :: kappaa, kappab local
155 CALL get_xtb_atom_param(xtb_atom_b, eta=etab, lmax=lmaxb, kappa=kappab, rcut=rcutb)
162 CALL gamma_rab_sr(gammab, dr, ni, kappaa, etaa, nj, kappab, etab, kg, rcut)
H A Dxtb_matrices.F149 … REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kappaa, kappab, & local
469 kappa=kappab, hen=henb)
/dports/biology/paml/paml4.9j/src/
H A Dbasemlg.c251 double tb[]={1e-5,99}, rgeneb[]={.01,20}, kappab[]={0,80}, alphab[]={.01,999}; in testx() local
259 if (x[k]<kappab[0] || x[k]>kappab[1]) return(-1); in testx()
H A Dcodeml.c4284 double kappab[2] = { .01,999 }, wb[2] = { .001,99 }; in PairwiseCodon() local
4302 FOR(j, com.nkappa) { xb[1 + j][0] = kappab[0]; xb[1 + j][1] = kappab[1]; } in PairwiseCodon()
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dprop-eval.c689 real* dmata, *dmatb, *kappaa, *kappab, *resa, *resb; member
739 data->kappab,&inforb_.nbast,grid->atv,&ONEI,&ZEROR, in compute_trans_rho()
780 dgemv_("T",&inforb_.nbast, &inforb_.nbast, &ONER, data->kappab, in lin_resp_cbab_gga()
999 lr_data.kappab = calloc(inforb_.n2basx,sizeof(real)); in FSYM2()
1012 FSYM(deq27)(cmo,zymat,runit,lr_data.kappab,lr_data.kappaa,work,lwork); in FSYM2()
1013 dscal_(&inforb_.n2basx,&DP5R,lr_data.kappab,&ONEI); in FSYM2()
1015 daxpy_(&inforb_.n2basx,&ONER,lr_data.kappab,&ONEI,lr_data.kappaa,&ONEI); in FSYM2()
1082 free(lr_data.kappab); in FSYM2()
/dports/science/PETSc/petsc-3.14.1/
H A DCTAGS42704 …/^ common \/func\/ pi,zero, theta, dx, xl0, damfac, kappa0, kappaa, kappab, visc0, erg0$/;" v…
42705 dx src/snes/tutorials/ex74fcomd.h /^ double precision dx, xl0, kappa0, kappaa, kappab, visc0, …
47424 kappa0 src/snes/tutorials/ex74fcomd.h /^ double precision dx, xl0, kappa0, kappaa, kappab, vis…
47428 kappaa src/snes/tutorials/ex74fcomd.h /^ double precision dx, xl0, kappa0, kappaa, kappab, vis…
47429 kappab src/snes/tutorials/ex74fcomd.h /^ common \/func\/ pi,zero, theta, dx, xl0, damfac, kapp…
47430 kappab src/snes/tutorials/ex74fcomd.h /^ double precision dx, xl0, kappa0, kappaa, kappab, vis…
75631 …/^ common \/func\/ pi,zero, theta, dx, xl0, damfac, kappa0, kappaa, kappab, visc0, erg0$/;" v…
81363 visc0 src/snes/tutorials/ex74fcomd.h /^ double precision dx, xl0, kappa0, kappaa, kappab, visc…
81745 …/^ common \/func\/ pi,zero, theta, dx, xl0, damfac, kappa0, kappaa, kappab, visc0, erg0$/;" v…
81746 xl0 src/snes/tutorials/ex74fcomd.h /^ double precision dx, xl0, kappa0, kappaa, kappab, visc0,…
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