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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_cafe_slowr.F82 txx=txx+wfac*dxt*dxt
83 txy=txy+wfac*dxt*dyt
84 txz=txz+wfac*dxt*dzt
85 tyy=tyy+wfac*dyt*dyt
86 tyz=tyz+wfac*dyt*dzt
87 tzz=tzz+wfac*dzt*dzt
98 txx=txx+wfac*dxt*dxt
99 txy=txy+wfac*dxt*dyt
100 txz=txz+wfac*dxt*dzt
101 tyy=tyy+wfac*dyt*dyt
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_cafe_slowr.F82 txx=txx+wfac*dxt*dxt
83 txy=txy+wfac*dxt*dyt
84 txz=txz+wfac*dxt*dzt
85 tyy=tyy+wfac*dyt*dyt
86 tyz=tyz+wfac*dyt*dzt
87 tzz=tzz+wfac*dzt*dzt
98 txx=txx+wfac*dxt*dxt
99 txy=txy+wfac*dxt*dyt
100 txz=txz+wfac*dxt*dzt
101 tyy=tyy+wfac*dyt*dyt
[all …]
/dports/science/afni/afni-AFNI_21.3.16/src/
H A Dmri_check.c51 MRI_IMAGE * mri_wiper_2D( int wcode,float wfac, MRI_IMAGE *ima, MRI_IMAGE *imb ) in mri_wiper_2D() argument
64 if( wfac <= 0.0f ){ imc = mri_copy(imb) ; RETURN(imc) ; } in mri_wiper_2D()
65 else if( wfac >= 1.0f ){ imc = mri_copy(ima) ; RETURN(imc) ; } in mri_wiper_2D()
83 ib = (int)rintf(wfac*nx) ; in mri_wiper_2D()
89 jb = (int)rintf(wfac*ny) ; in mri_wiper_2D()
101 rr = (ii-nxh)*(ii-nxh)*nxq+jr; if( rr >= wfac ) mar[IJ(ii,jj)] = 1; in mri_wiper_2D()
133 MRI_IMAGE * mri_mix_2D( float wfac, MRI_IMAGE *ima, MRI_IMAGE *imb ) in mri_mix_2D() argument
145 if( wfac <= 0.0f ){ imc = mri_copy(ima) ; RETURN(imc) ; } in mri_mix_2D()
146 else if( wfac >= 1.0f ){ imc = mri_copy(imb) ; RETURN(imc) ; } in mri_mix_2D()
149 fa = 1.0f-wfac ; fb = wfac ; in mri_mix_2D()
H A Dmri_nwarp.h160 int incode , float wfac ,
168 float dxyz_mast , float wfac , int nvlim ,
175 float dxyz_mast, float wfac, int nvlim ) ;
H A D3dNwarpApply.c434 float wfac=1.0f ; in main() local
861 interp_code,ainter_code , 0.0f , wfac , 0 ) ; in main()
H A Dmri_genalign_util.c619 float xw,yw,zw,rr , sum,wsum,wfac,wt ; in GA_interp_wsinc5p() local
651 wfac = wsum ; in GA_interp_wsinc5p()
809 wfac *= wsum ; in GA_interp_wsinc5p()
832 wfac *= wsum ; in GA_interp_wsinc5p()
845 vv[pp] = sum / wfac ; in GA_interp_wsinc5p()
894 float xw,yw,rr , sum,wsum,wfac,wt ; in GA_interp_wsinc5_2D() local
922 wfac = wsum ; in GA_interp_wsinc5_2D()
939 wfac *= wsum ; in GA_interp_wsinc5_2D()
944 vv[pp] = sum / wfac ; in GA_interp_wsinc5_2D()
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_charge_mixing.F162 wfac local
198 wfac = 0.01_dp
203 IF (mixing_store%wbroy(nv) > (wfac/maxw)) THEN
204 mixing_store%wbroy(nv) = wfac/mixing_store%wbroy(nv)
219 wfac = SUM(mixing_store%dfbroy(:, :, i)*mixing_store%dfbroy(:, :, nv))
220 CALL mp_sum(wfac, para_env%group)
221 mixing_store%abroy(i, nv) = wfac
222 mixing_store%abroy(nv, i) = wfac
228 wfac = SUM(mixing_store%dfbroy(:, :, i)*dq_now(:, :))
229 CALL mp_sum(wfac, para_env%group)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_charge_mixing.F162 wfac local
198 wfac = 0.01_dp
203 IF (mixing_store%wbroy(nv) > (wfac/maxw)) THEN
204 mixing_store%wbroy(nv) = wfac/mixing_store%wbroy(nv)
219 wfac = SUM(mixing_store%dfbroy(:, :, i)*mixing_store%dfbroy(:, :, nv))
220 CALL mp_sum(wfac, para_env%group)
221 mixing_store%abroy(i, nv) = wfac
222 mixing_store%abroy(nv, i) = wfac
228 wfac = SUM(mixing_store%dfbroy(:, :, i)*dq_now(:, :))
229 CALL mp_sum(wfac, para_env%group)
[all …]
/dports/science/xtb/xtb-6.4.1/src/
H A Dbroyden.f9061 real(wp) minw,maxw,wfac local
77 wfac = 0.01d0
97 if (omega(it1) .gt. (wfac / maxw)) then
98 omega(it1) = wfac / omega(it1)
/dports/science/ergo/ergo-3.8/source/dft/
H A Dgrid_atomic.cc118 real n_one, n_pi, wfac; in generate() local
125 wfac = 16.0/(3*n_one); in generate()
135 w = wfac*sinangl2*sinangl2; in generate()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dlincs.cpp831 real wfac, in calc_dist_iter() argument
850 if (dlen2 < wfac * len2) in calc_dist_iter()
878 real wfac, in calc_dist_iter_simd() argument
885 SimdReal wfac_S(wfac); in calc_dist_iter_simd()
1092 real wfac; in do_lincs() local
1094 wfac = std::cos(DEG2RAD * wangle); in do_lincs()
1095 wfac = wfac * wfac; in do_lincs()
1118 calc_dist_iter_simd(b0, b1, atoms, xp, bllen.data(), blc.data(), pbc_simd, wfac, in do_lincs()
1121 calc_dist_iter(b0, b1, atoms, xp, bllen.data(), blc.data(), pbc, wfac, rhs1.data(), in do_lincs()
2152 real wfac = std::cos(DEG2RAD * wangle); in lincs_warning() local
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/dports/science/gromacs/gromacs-2021.4/src/programs/view/
H A Dlogo.cpp114 const real wfac = wd->width / 110.0; in LogoCallBack() local
118 c[i].x *= wfac; in LogoCallBack()
/dports/graphics/blender/blender-2.91.0/source/blender/modifiers/intern/
H A DMOD_normal_edit.c145 float *facs = NULL, *wfac; in mix_normals() local
155 for (i = num_loops, no_new = nos_new, no_old = nos_old, wfac = facs; i--; in mix_normals()
156 no_new++, no_old++, wfac++) { in mix_normals()
157 const float fac = facs ? *wfac * mix_factor : mix_factor; in mix_normals()
/dports/science/lammps/lammps-stable_29Sep2021/src/MANYBODY/
H A Dpair_polymorphic.cpp153 double zeta_ij,prefactor,wfac,pfac,gfac,fa,fa_d,bij,bij_d; in compute() local
316 (q.W)->value(drW[kk],wfac,1,fpair,0); in compute()
318 zeta_ij += wfac; in compute()
343 (q.W)->value(drW[kk],wfac,0,fpair,1); in compute()
398 (q.W)->value(r2,wfac,1,fpair,0); in compute()
402 zeta_ij += wfac*pfac*gfac; in compute()
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dfree_energy_methods.F818 std_DUE, tmp, tmp2, wfac local
874 wfac = 0.0_dp
876 wfac = wfac + EXP(beta*(cum_res(3, j) - avg_BP))
882 tmp2 = EXP(beta*(cum_res(3, j) - avg_BP))/wfac
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dfree_energy_methods.F818 std_DUE, tmp, tmp2, wfac local
874 wfac = 0.0_dp
876 wfac = wfac + EXP(beta*(cum_res(3, j) - avg_BP))
882 tmp2 = EXP(beta*(cum_res(3, j) - avg_BP))/wfac
/dports/math/octave-forge-ltfat/ltfat/src/modules/libltfat/src/
H A Dfiledefs.mk12 reassign.c gabdual_painless.c wfac.c iwfac.c \
H A Dgabdual.c33 CHECKSTATUS( LTFAT_NAME(wfac)(g, L, R, a, M, gf)); in LTFAT_NAME()
H A Dgabtight.c32 CHECKSTATUS( LTFAT_NAME(wfac)(g, L, R, a, M, gf)); in LTFAT_NAME()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/
H A Dgmx_nmeig.cpp515 real wfac; in gmx_nmeig() local
736 wfac = eigenvalues[i - begin] / (width * std::sqrt(2 * M_PI)); in gmx_nmeig()
739 spectrum[j] += wfac * std::exp(-gmx::square(j - value) / (2 * gmx::square(width))); in gmx_nmeig()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/
H A Dhnd_droot.F412 double precision temp,rfac,wfac
422 wfac=sqrt(rfac)
426 w9(i)=wfac*wts_large(i,nroots)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/
H A Dhnd_droot.F412 double precision temp,rfac,wfac
422 wfac=sqrt(rfac)
426 w9(i)=wfac*wts_large(i,nroots)
/dports/math/octave-forge-ltfat/ltfat/src/modules/libltfat/include/ltfat/
H A Dtypecomplexindependent.h22 LTFAT_NAME(wfac)(const LTFAT_TYPE *g, ltfat_int L, ltfat_int R,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/
H A Dcf_main.F2582 txx=txx+wfac*dxt*dxt
2583 txy=txy+wfac*dxt*dyt
2584 txz=txz+wfac*dxt*dzt
2585 tyy=tyy+wfac*dyt*dyt
2586 tyz=tyz+wfac*dyt*dzt
2587 tzz=tzz+wfac*dzt*dzt
2598 txx=txx+wfac*dxt*dxt
2599 txy=txy+wfac*dxt*dyt
2600 txz=txz+wfac*dxt*dzt
2601 tyy=tyy+wfac*dyt*dyt
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/
H A Dcf_main.F2582 txx=txx+wfac*dxt*dxt
2583 txy=txy+wfac*dxt*dyt
2584 txz=txz+wfac*dxt*dzt
2585 tyy=tyy+wfac*dyt*dyt
2586 tyz=tyz+wfac*dyt*dzt
2587 tzz=tzz+wfac*dzt*dzt
2598 txx=txx+wfac*dxt*dxt
2599 txy=txy+wfac*dxt*dyt
2600 txz=txz+wfac*dxt*dzt
2601 tyy=tyy+wfac*dyt*dyt
[all …]

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