shpairs (reference) in projects: dports

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Searched refs:shpairs (Results 1 – 22 of 22) sorted by relevance

/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A D	eritable.cpp	69 size_t Nij=shpairs[ip].Nishpairs[ip].Nj; in N_ints() 71 N+=Nijshpairs[jp].Nishpairs[jp].Nj; in N_ints() 78 size_t Nij=shpairs[ip].Nishpairs[ip].Nj; in N_ints() 80 N+=Nijshpairs[jp].Nishpairs[jp].Nj; in N_ints() 93 size_t Nij=shpairs[ip].Nishpairs[ip].Nj; in offset() 95 ioff+=Nijshpairs[jj].Ni*shpairs[jj].Nj; in offset() 250 size_t is=shpairs[ip].is; in fill() 251 size_t js=shpairs[ip].js; in fill() 253 size_t ks=shpairs[jp].is; in fill() 254 size_t ls=shpairs[jp].js; in fill() [all …]
H A D	eri_digest.cpp	`35 size_t is=shpairs[ip].is; in digest() 36 size_t js=shpairs[ip].js; in digest() 37 size_t ks=shpairs[jp].is; in digest() 38 size_t ls=shpairs[jp].js; in digest() 41 size_t Ni=shpairs[ip].Ni; in digest() 42 size_t Nj=shpairs[ip].Nj; in digest() 44 size_t Nk=shpairs[jp].Ni; in digest() 45 size_t Nl=shpairs[jp].Nj; in digest() 48 size_t i0=shpairs[ip].i0; in digest() 49 size_t j0=shpairs[ip].j0; in digest() [all …]`
H A D	eri_digest.h	31 …virtual void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vecto… 47 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vector<double… 65 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vector<double… 83 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vector<double… 96 …virtual void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, dERIWorker & der… 110 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, dERIWorker & deriw, arma… 129 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, dERIWorker & deriw, arma…
H A D	erifit.cpp	110 size_t is=shpairs[ip].is; in compute_ERIs() 111 size_t js=shpairs[ip].js; in compute_ERIs() 112 size_t ks=shpairs[jp].is; in compute_ERIs() 113 size_t ls=shpairs[jp].js; in compute_ERIs() 220 size_t is=shpairs[ip].is; in compute_diag_ERIs() 221 size_t js=shpairs[ip].js; in compute_diag_ERIs() 269 size_t is=shpairs[ip].is; in unique_exponent_pairs() 270 size_t js=shpairs[ip].js; in unique_exponent_pairs() 291 size_t is=shpairs[ip].is; in unique_exponent_pairs() 292 size_t js=shpairs[ip].js; in unique_exponent_pairs() [all …]
H A D	eriscreen.cpp	`95 return shpairs.size(); in fill() 102 const size_t Npairs=shpairs.size(); in calculate() 124 size_t is=shpairs[ip].is; in calculate() 125 size_t js=shpairs[ip].js; in calculate() 127 size_t ks=shpairs[jp].is; in calculate() 128 size_t ls=shpairs[jp].js; in calculate() 165 const size_t Npairs=shpairs.size(); in calculate_force() 191 size_t is=shpairs[ip].is; in calculate_force() 192 size_t js=shpairs[ip].js; in calculate_force() 194 size_t ks=shpairs[jp].is; in calculate_force() [all …]`
H A D	erichol.cpp	171 std::vector<eripair_t> shpairs=basis.get_eripairs(Q,M,shell_screen_tol,omega,alpha,beta,verbose); in fill() local 204 for(size_t ip=0;ip<shpairs.size();ip++) { in fill() 205 size_t is=shpairs[ip].is; in fill() 206 size_t js=shpairs[ip].js; in fill() 249 for(size_t ip=0;ip<shpairs.size();ip++) { in fill() 250 size_t is=shpairs[ip].is; in fill() 251 size_t js=shpairs[ip].js; in fill() 396 for(size_t ipair=0;ipair<shpairs.size();ipair++) { in fill() 397 size_t is=shpairs[ipair].is; in fill() 398 size_t js=shpairs[ipair].js; in fill() [all …]
H A D	eritable.h	`47 std::vector<eripair_t> shpairs;`
H A D	eriscreen.h	`46 std::vector<eripair_t> shpairs; variable`
H A D	scf-base.cpp	`1035 std::vector<eripair_t> shpairs=basisp->get_eripairs(Q,M,intthr,omega,alpha,beta,false); in sapfit_potential() local 1038 printf("%i shell pairs and %i nuclei\n",(int) shpairs.size(), (int) nuclei.size()); in sapfit_potential() 1057 for(size_t ip=0;ip<shpairs.size();ip++) { in sapfit_potential() 1058 size_t is=shpairs[ip].is; in sapfit_potential() 1059 size_t js=shpairs[ip].js; in sapfit_potential()`
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A D	eritable.cpp	69 size_t Nij=shpairs[ip].Nishpairs[ip].Nj; in N_ints() 71 N+=Nijshpairs[jp].Nishpairs[jp].Nj; in N_ints() 78 size_t Nij=shpairs[ip].Nishpairs[ip].Nj; in N_ints() 80 N+=Nijshpairs[jp].Nishpairs[jp].Nj; in N_ints() 93 size_t Nij=shpairs[ip].Nishpairs[ip].Nj; in offset() 95 ioff+=Nijshpairs[jj].Ni*shpairs[jj].Nj; in offset() 250 size_t is=shpairs[ip].is; in fill() 251 size_t js=shpairs[ip].js; in fill() 253 size_t ks=shpairs[jp].is; in fill() 254 size_t ls=shpairs[jp].js; in fill() [all …]
H A D	eri_digest.cpp	`35 size_t is=shpairs[ip].is; in digest() 36 size_t js=shpairs[ip].js; in digest() 37 size_t ks=shpairs[jp].is; in digest() 38 size_t ls=shpairs[jp].js; in digest() 41 size_t Ni=shpairs[ip].Ni; in digest() 42 size_t Nj=shpairs[ip].Nj; in digest() 44 size_t Nk=shpairs[jp].Ni; in digest() 45 size_t Nl=shpairs[jp].Nj; in digest() 48 size_t i0=shpairs[ip].i0; in digest() 49 size_t j0=shpairs[ip].j0; in digest() [all …]`
H A D	eri_digest.h	31 …virtual void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vecto… 47 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vector<double… 65 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vector<double… 83 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, const std::vector<double… 96 …virtual void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, dERIWorker & der… 110 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, dERIWorker & deriw, arma… 129 …void digest(const std::vector<eripair_t> & shpairs, size_t ip, size_t jp, dERIWorker & deriw, arma…
H A D	erifit.cpp	110 size_t is=shpairs[ip].is; in compute_ERIs() 111 size_t js=shpairs[ip].js; in compute_ERIs() 112 size_t ks=shpairs[jp].is; in compute_ERIs() 113 size_t ls=shpairs[jp].js; in compute_ERIs() 220 size_t is=shpairs[ip].is; in compute_diag_ERIs() 221 size_t js=shpairs[ip].js; in compute_diag_ERIs() 269 size_t is=shpairs[ip].is; in unique_exponent_pairs() 270 size_t js=shpairs[ip].js; in unique_exponent_pairs() 291 size_t is=shpairs[ip].is; in unique_exponent_pairs() 292 size_t js=shpairs[ip].js; in unique_exponent_pairs() [all …]
H A D	eriscreen.cpp	`95 return shpairs.size(); in fill() 102 const size_t Npairs=shpairs.size(); in calculate() 124 size_t is=shpairs[ip].is; in calculate() 125 size_t js=shpairs[ip].js; in calculate() 127 size_t ks=shpairs[jp].is; in calculate() 128 size_t ls=shpairs[jp].js; in calculate() 165 const size_t Npairs=shpairs.size(); in calculate_force() 191 size_t is=shpairs[ip].is; in calculate_force() 192 size_t js=shpairs[ip].js; in calculate_force() 194 size_t ks=shpairs[jp].is; in calculate_force() [all …]`
H A D	erichol.cpp	171 std::vector<eripair_t> shpairs=basis.get_eripairs(Q,M,shell_screen_tol,omega,alpha,beta,verbose); in fill() local 204 for(size_t ip=0;ip<shpairs.size();ip++) { in fill() 205 size_t is=shpairs[ip].is; in fill() 206 size_t js=shpairs[ip].js; in fill() 249 for(size_t ip=0;ip<shpairs.size();ip++) { in fill() 250 size_t is=shpairs[ip].is; in fill() 251 size_t js=shpairs[ip].js; in fill() 396 for(size_t ipair=0;ipair<shpairs.size();ipair++) { in fill() 397 size_t is=shpairs[ipair].is; in fill() 398 size_t js=shpairs[ipair].js; in fill() [all …]
H A D	eritable.h	`47 std::vector<eripair_t> shpairs;`
H A D	eriscreen.h	`46 std::vector<eripair_t> shpairs; variable`
H A D	scf-base.cpp	`1045 std::vector<eripair_t> shpairs=basisp->get_eripairs(Q,M,intthr,omega,alpha,beta,false); in sapfit_potential() local 1048 printf("%i shell pairs and %i nuclei\n",(int) shpairs.size(), (int) nuclei.size()); in sapfit_potential() 1067 for(size_t ip=0;ip<shpairs.size();ip++) { in sapfit_potential() 1068 size_t is=shpairs[ip].is; in sapfit_potential() 1069 size_t js=shpairs[ip].js; in sapfit_potential()`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/
H A D	mp2_back_transform.F	`306 $ nshpair, nbfpair, shpairs, 338 integer shpairs(2,nshpair) ! (u>=v) shell pair indices 449 ush = shpairs(1,ishpair) 450 vsh = shpairs(2,ishpair) 539 $ shdim, shlo, shpairs, shpairslocal, map) 558 integer shpairs(2,*) ! [output] 1->u, 2->v u>=v shells in pair 698 shpairs(1,map(owner)) = u 699 shpairs(2,map(owner)) = v 720 u = shpairs(1,ishpair) 721 v = shpairs(2,ishpair)`
H A D	mp2_memory.F	`41 integer shdim(1),shlo(1),shpairs(1),shpairslocal(1) 101 $ shdim,shlo,shpairs,shpairslocal,map)`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/
H A D	mp2_back_transform.F	`306 $ nshpair, nbfpair, shpairs, 338 integer shpairs(2,nshpair) ! (u>=v) shell pair indices 449 ush = shpairs(1,ishpair) 450 vsh = shpairs(2,ishpair) 539 $ shdim, shlo, shpairs, shpairslocal, map) 558 integer shpairs(2,*) ! [output] 1->u, 2->v u>=v shells in pair 698 shpairs(1,map(owner)) = u 699 shpairs(2,map(owner)) = v 720 u = shpairs(1,ishpair) 721 v = shpairs(2,ishpair)`
H A D	mp2_memory.F	`41 integer shdim(1),shlo(1),shpairs(1),shpairslocal(1) 101 $ shdim,shlo,shpairs,shpairslocal,map)`