| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/ |
| H A D | born.c | 18 #define fGB(rij, Ri, Rj) \ argument
29 #define dfGB_drij(rij, Ri, Rj) \ argument
40 #define dfGB_dRi(rij, Ri, Rj) \ argument
51 #define dfGB_dRj(rij, Ri, Rj) (dfGB_dRi(rij, Rj, Ri)) argument
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| /dports/audio/praat/praat-6.2.03/external/gsl/ |
| H A D | gsl_multifit__covar.c | 94 double rij = gsl_matrix_get (r, i, j); in gsl_multifit_covar() local
113 double rij = gsl_matrix_get (r, i, j); in gsl_multifit_covar() local
143 double rij; in gsl_multifit_covar() local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | semi_empirical_integrals.F | 69 SUBROUTINE rotint(sepi, sepj, rij, w, anag, se_int_control, se_taper, store_int_env) argument
71 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
223 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
399 SUBROUTINE corecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper) argument
401 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
442 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
475 SUBROUTINE drotint(sepi, sepj, rij, dw, delta, anag, se_int_control, se_taper) argument
477 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
516 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
559 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | semi_empirical_integrals.F | 69 SUBROUTINE rotint(sepi, sepj, rij, w, anag, se_int_control, se_taper, store_int_env) argument
71 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
223 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
399 SUBROUTINE corecore(sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper) argument
401 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
442 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
475 SUBROUTINE drotint(sepi, sepj, rij, dw, delta, anag, se_int_control, se_taper) argument
477 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
516 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
559 REAL(dp), DIMENSION(3), INTENT(IN) :: rij local
[all …]
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| /dports/math/gsl/gsl-2.7/multifit_nlinear/ |
| H A D | covar.c | 110 double rij = gsl_matrix_get (r, i, j); in covar_QRPT() local
129 double rij = gsl_matrix_get (r, i, j); in covar_QRPT() local
159 double rij; in covar_QRPT() local
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| /dports/math/gsl/gsl-2.7/multifit/ |
| H A D | covar.c | 106 double rij = gsl_matrix_get (r, i, j); in gsl_multifit_covar_QRPT() local
125 double rij = gsl_matrix_get (r, i, j); in gsl_multifit_covar_QRPT() local
155 double rij; in gsl_multifit_covar_QRPT() local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/ |
| H A D | helper.cpp | 32 double const rij, in ProcessVirialTerm()
48 double const rij, in ProcessParticleVirialTerm()
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/ |
| H A D | helper.cpp | 4 double const rij, in ProcessVirialTerm()
20 double const rij, in ProcessParticleVirialTerm()
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
| H A D | helper.cpp | 32 double const rij, in ProcessVirialTerm()
48 double const rij, in ProcessParticleVirialTerm()
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| /dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/ |
| H A D | dataflow.hpp | 130 addTwoCenterAggregate(const ThreeCenterType& parameters, const BasicVector& rij, const BasicVector&… in addTwoCenterAggregate()
152 [[maybe_unused]] const BasicVector& rij, in addTwoCenterAggregate()
163 auto computeThreeCenter(const ThreeCenterType& parameters, const BasicVector& rij, const BasicVecto… in computeThreeCenter()
215 gmx::RVec rij, rkj; variable
233 const BasicVector& rij, const BasicVector& rkj, const BasicVector& rkl, in addThreeCenterAggregate()
255 [[maybe_unused]] const BasicVector& rij, in addThreeCenterAggregate()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-9-10-08/ |
| H A D | ewald_excl.f | 5 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
19 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_real.f | 5 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
19 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-original/ |
| H A D | ewald_excl.f | 1 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
15 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_real.f | 1 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
15 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-serial/ |
| H A D | ewald_real.f | 5 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
19 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_excl.f | 5 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
19 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-subgroups/ |
| H A D | ewald_excl.f | 5 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
19 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_real.f | 5 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
19 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-subgroups/ |
| H A D | ewald_excl.f | 5 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
19 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_real.f | 5 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
19 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-original/ |
| H A D | ewald_excl.f | 1 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
15 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_real.f | 1 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
15 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-serial/ |
| H A D | ewald_real.f | 5 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
19 real*8 rij,drij,arij,rijsq local
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| H A D | ewald_excl.f | 5 SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3) argument
19 real*8 rij,drij,arij,rijsq local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-9-10-08/ |
| H A D | ewald_real.f | 5 SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4) argument
19 real*8 rij,drij,arij,rijsq local
|