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Searched refs:Qlm (Results 1 – 16 of 16) sorted by relevance

/dports/science/helfem/HelFEM-21461e9/src/legendre/
H A DLegendre_Wrapper.f9072 subroutine calculate_Qlm_array(Qlm,xi) argument
81 l_max = size(Qlm,1)-1
84 m_max = size(Qlm,2)-1
89 Qlm(1:size(Qlm,1),:) = Leg%I_LM%F(0:size(Qlm,1)-1,:)
128 allocate(Qlm(0:l,0:m))
129 call calculate_Qlm_array(Qlm,xi)
130 I=Qlm(l,m)
131 deallocate(Qlm)
181 allocate(Qlm(0:lmax,0:mmax))
182 call calculate_Qlm_array(Qlm,xi)
[all …]
H A Dlegendre_test.cpp20 arma::mat Qlm(lmax+1,mmax+1); in get_Qlm() local
21 calc_Qlm_arr(Qlm.memptr(),lmax,mmax,xi); in get_Qlm()
22 return Qlm; in get_Qlm()
67 arma::mat Qlm(get_Qlm(Lmax+lpad,Lmax+lpad,cosh(mumax))); in main() local
72 double leg = Plm(L, std::abs(M)) * Qlm(L, std::abs(M)); in main()
H A DLegendre_Wrapper.h65 void calc_Qlm_arr(double *Qlm, int lmax, int mmax, double xi);
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/paw_utilities/
H A Dnwpw_compcharge2.F59 call dcopy(2*lm_size_max,0.0d0,0,dbl_mb(Qlm(1)+indx),1)
79 dbl_mb(Qlm(1)+indx1) = dbl_mb(Qlm(1)+indx1) + coeff*w
82 call D1dB_Vector_SumAll(2*lm_size_max,dbl_mb(Qlm(1)+indx))
180 > lmsize_max,Qlm,
202 W = W + (Qlm(lm,1)+Qlm(lm,ispin))*vcmp*wdensity(iprj,jprj,ms)
216 real*8 function nwpw_compcharge_Watom3_sub(ispin,lmsize_max,Qlm,
233 W = W + 0.5d0*vg*(Qlm(lm,1)+Qlm(lm,ispin))
H A Dnwpw_compcharge.F197 > "Qlm",Qlm(2),Qlm(1))
2224 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2260 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2347 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2386 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2474 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2511 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
4008 q1 = dbl_mb(Qlm(1)+indx1up) + dbl_mb(Qlm(1)+indx1dn)
4009 q2 = dbl_mb(Qlm(1)+indx2up) + dbl_mb(Qlm(1)+indx2dn)
4088 q1 = dbl_mb(Qlm(1)+indx1up) + dbl_mb(Qlm(1)+indx1dn)
[all …]
H A Dnwpw_compcharge.fh28 … integer Qlm(2) ! Qlm(lm=1:(mult_l+1)**2,2,1:nion_paw) = compensation charge coefficients
43 common / nwpw_compcharge_block / vk_smooth,gk_smooth,gk,glm,Qlm,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/paw_utilities/
H A Dnwpw_compcharge2.F59 call dcopy(2*lm_size_max,0.0d0,0,dbl_mb(Qlm(1)+indx),1)
79 dbl_mb(Qlm(1)+indx1) = dbl_mb(Qlm(1)+indx1) + coeff*w
82 call D1dB_Vector_SumAll(2*lm_size_max,dbl_mb(Qlm(1)+indx))
180 > lmsize_max,Qlm,
202 W = W + (Qlm(lm,1)+Qlm(lm,ispin))*vcmp*wdensity(iprj,jprj,ms)
216 real*8 function nwpw_compcharge_Watom3_sub(ispin,lmsize_max,Qlm,
233 W = W + 0.5d0*vg*(Qlm(lm,1)+Qlm(lm,ispin))
H A Dnwpw_compcharge.F197 > "Qlm",Qlm(2),Qlm(1))
2224 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2260 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2347 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
2386 q = dbl_mb(Qlm(1)+indx1) + dbl_mb(Qlm(1)+indx2)
3827 q1 = dbl_mb(Qlm(1)+indx1up) + dbl_mb(Qlm(1)+indx1dn)
3828 q2 = dbl_mb(Qlm(1)+indx2up) + dbl_mb(Qlm(1)+indx2dn)
3906 q1 = dbl_mb(Qlm(1)+indx1up) + dbl_mb(Qlm(1)+indx1dn)
3907 q2 = dbl_mb(Qlm(1)+indx2up) + dbl_mb(Qlm(1)+indx2dn)
4101 q1 = dbl_mb(Qlm(1)+indx1up) + dbl_mb(Qlm(1)+indx1dn)
[all …]
H A Dnwpw_compcharge.fh28 … integer Qlm(2) ! Qlm(lm=1:(mult_l+1)**2,2,1:nion_paw) = compensation charge coefficients
43 common / nwpw_compcharge_block / vk_smooth,gk_smooth,gk,glm,Qlm,
/dports/science/helfem/HelFEM-21461e9/src/general/
H A Dlegendretable.cpp70 entry.Qlm.zeros(Lpad+1,Lpad+1); in compute()
75 ::calc_Qlm_arr(entry.Qlm.memptr(),Lpad,Lpad,xi); in compute()
80 entry.Qlm=entry.Qlm.submat(0,0,Lmax,Mmax); in compute()
87 if(!std::isnormal(entry.Qlm(L,M))) in compute()
88 entry.Qlm(L,M)=0.0; in compute()
118 return stor[get_index(xi)].Qlm(l,m); in get_Qlm()
H A Dlegendretable.h30 arma::mat Qlm; member
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_rho0_ggrid.F361 REAL(dp), DIMENSION(:), POINTER :: hab_sph, norm_l, Qlm local
561 NULLIFY (Qlm)
562 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, iat=iatom, Qlm_tot=Qlm)
674 force_tmp(1) = force_tmp(1) + Qlm(iso)*hdab_sph(1, iso)
675 force_tmp(2) = force_tmp(2) + Qlm(iso)*hdab_sph(2, iso)
676 force_tmp(3) = force_tmp(3) + Qlm(iso)*hdab_sph(3, iso)
685 … virial%pv_virial(i, ii) = virial%pv_virial(i, ii) + Qlm(iso)*a_hdab_sph(i, ii, iso)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_rho0_ggrid.F376 REAL(dp), DIMENSION(:), POINTER :: hab_sph, norm_l, Qlm local
573 NULLIFY (Qlm)
574 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, iat=iatom, Qlm_tot=Qlm)
687 force_tmp(1) = force_tmp(1) + Qlm(iso)*hdab_sph(1, iso)
688 force_tmp(2) = force_tmp(2) + Qlm(iso)*hdab_sph(2, iso)
689 force_tmp(3) = force_tmp(3) + Qlm(iso)*hdab_sph(3, iso)
698 … virial%pv_virial(i, ii) = virial%pv_virial(i, ii) + Qlm(iso)*a_hdab_sph(i, ii, iso)
/dports/biology/bbmap/bbmap/resources/
H A Dblacklist_refseq_merged.sketch4244 2OI:Qlm
H A Dblacklist_nt_merged.sketch50769 38Qlm?6h
/dports/security/hashcat-legacy/hashcat-legacy-2.00/salts/
H A Dbrute-vbulletin.salt449523 Qlm