/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | erifit.cpp | 130 const std::vector<double> *erip=eri->getp(); in compute_ERIs() local 143 double mel=(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in compute_ERIs() 234 const std::vector<double> *erip=eri->getp(); in compute_diag_ERIs() local 241 eris(i,j)=(*erip)[((ii*Nj+jj)*Ni+ii)*Nj+jj]; in compute_diag_ERIs() 363 const std::vector<double> *erip=eri->getp(); in compute_cholesky_T() local 447 const std::vector<double> *erip=eri->getp(); in compute_fitint() local 458 double mel=(*erip)[(ii*Nj+jj)*Na+aa]; in compute_fitint() 520 const std::vector<double> *erip=eri->getp(); in compute_ERIfit() local 528 double mel=(*erip)[ii*Nj+jj]; in compute_ERIfit() 613 const std::vector<double> *erip=eri->getp(); in compute_diag_ERIfit() local [all …]
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H A D | eriworker.cpp | 447 const std::vector<double> * erip; in get_debug() local 449 erip=eri.getp(); in get_debug() 493 erip=eri.getp(); in get_debug() 561 const std::vector<double> * erip; in get_debug() local 563 erip=eri.getp(); in get_debug() 608 erip=eri.getp(); in get_debug() 676 const std::vector<double> * erip; in get_debug() local 678 erip=eri.getp(); in get_debug() 723 erip=eri.getp(); in get_debug() 792 erip=eri.getp(); in get_debug() [all …]
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H A D | density_fitting.cpp | 96 const std::vector<double> * erip; in fill() local 108 erip=eri->getp(); in fill() 118 ab(ai,aj)=(*erip)[ii*Nj+jj]; in fill() 119 ab(aj,ai)=(*erip)[ii*Nj+jj]; in fill() 202 const std::vector<double> * erip(eri->getp()); in compute_a_munu() local 209 amunu(a0+a,imunu)=(*erip)[a*Nnu*Nmu+imunu]; in compute_a_munu() 833 const std::vector<double> * erip; in forceJ() local 873 erip=deri->getp(ic); in forceJ() 881 double res=(*erip)[iia*Nb+iib]; in forceJ() 920 const std::vector<double> * erip; in forceJ() local [all …]
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H A D | eritable.cpp | 241 const std::vector<double> * erip; in fill() local 289 erip=eri->getp(); in fill() 293 ints[ioff+ii]=(*erip)[ii]; in fill()
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H A D | eri_digest.cpp | 462 const std::vector<double> *erip=deriw.getp(idx); in digest() local 470 el+=Pij(ii,jj)*Pkl(kk,ll)*(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in digest() 537 const std::vector<double> * erip=deriw.getp(idx); in digest() local 546 el+=Pik(ii,kk)*Pjl(jj,ll)*(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in digest() 559 el+=Pjk(jj,kk)*Pil(ii,ll)*(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in digest()
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H A D | erichol.cpp | 194 const std::vector<double> * erip; in fill() local 216 erip=eri->getp(); in fill() 228 d(i*Nbf+j)=(*erip)[((ii*Nj+jj)*Ni+ii)*Nj+jj]; in fill() 386 const std::vector<double> * erip; in fill() local 416 erip=eri->getp(); in fill() 435 A(prodmap(i,j),kk*max_Nl+ll)=(*erip)[((ii*Nj+jj)*max_Nk+kk)*max_Nl+ll]; in fill()
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H A D | basis.cpp | 313 if(fabs((*erip)[i*Nbf+i]-(*erip)[0])>1000*DBL_EPSILON*(*erip)[0]) { in coulomb_normalize() 314 printf("%e != %e, diff %e\n",(*erip)[i*Nbf+i],(*erip)[0],(*erip)[i*Nbf+i]-(*erip)[0]); in coulomb_normalize() 327 cart[i].relnorm*=1.0/sqrt((*erip)[0]); in coulomb_normalize() 931 const std::vector<double> * erip; in coulomb_overlap() local 933 erip=eri.getp(); in coulomb_overlap() 939 S(i,j)=(*erip)[i*Nj+j]; in coulomb_overlap() 2407 const std::vector<double> * erip; in eri_screening() local 2424 erip=eri->getp(); in eri_screening() 2427 for(size_t k=0;k<erip->size();k++) in eri_screening() 2437 erip=eri->getp(); in eri_screening() [all …]
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H A D | eriscreen.cpp | 112 const std::vector<double> * erip; in calculate() local 149 erip=eri->getp(); in calculate() 153 digest[ith][i]->digest(shpairs,ip,jp,*erip,0); in calculate()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | erifit.cpp | 130 const std::vector<double> *erip=eri->getp(); in compute_ERIs() local 143 double mel=(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in compute_ERIs() 234 const std::vector<double> *erip=eri->getp(); in compute_diag_ERIs() local 241 eris(i,j)=(*erip)[((ii*Nj+jj)*Ni+ii)*Nj+jj]; in compute_diag_ERIs() 363 const std::vector<double> *erip=eri->getp(); in compute_cholesky_T() local 447 const std::vector<double> *erip=eri->getp(); in compute_fitint() local 458 double mel=(*erip)[(ii*Nj+jj)*Na+aa]; in compute_fitint() 520 const std::vector<double> *erip=eri->getp(); in compute_ERIfit() local 528 double mel=(*erip)[ii*Nj+jj]; in compute_ERIfit() 613 const std::vector<double> *erip=eri->getp(); in compute_diag_ERIfit() local [all …]
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H A D | eriworker.cpp | 447 const std::vector<double> * erip; in get_debug() local 449 erip=eri.getp(); in get_debug() 493 erip=eri.getp(); in get_debug() 561 const std::vector<double> * erip; in get_debug() local 563 erip=eri.getp(); in get_debug() 608 erip=eri.getp(); in get_debug() 676 const std::vector<double> * erip; in get_debug() local 678 erip=eri.getp(); in get_debug() 723 erip=eri.getp(); in get_debug() 792 erip=eri.getp(); in get_debug() [all …]
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H A D | density_fitting.cpp | 96 const std::vector<double> * erip; in fill() local 108 erip=eri->getp(); in fill() 118 ab(ai,aj)=(*erip)[ii*Nj+jj]; in fill() 119 ab(aj,ai)=(*erip)[ii*Nj+jj]; in fill() 202 const std::vector<double> * erip(eri->getp()); in compute_a_munu() local 209 amunu(a0+a,imunu)=(*erip)[a*Nnu*Nmu+imunu]; in compute_a_munu() 833 const std::vector<double> * erip; in forceJ() local 873 erip=deri->getp(ic); in forceJ() 881 double res=(*erip)[iia*Nb+iib]; in forceJ() 920 const std::vector<double> * erip; in forceJ() local [all …]
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H A D | eritable.cpp | 241 const std::vector<double> * erip; in fill() local 289 erip=eri->getp(); in fill() 293 ints[ioff+ii]=(*erip)[ii]; in fill()
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H A D | eri_digest.cpp | 462 const std::vector<double> *erip=deriw.getp(idx); in digest() local 470 el+=Pij(ii,jj)*Pkl(kk,ll)*(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in digest() 537 const std::vector<double> * erip=deriw.getp(idx); in digest() local 546 el+=Pik(ii,kk)*Pjl(jj,ll)*(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in digest() 559 el+=Pjk(jj,kk)*Pil(ii,ll)*(*erip)[((ii*Nj+jj)*Nk+kk)*Nl+ll]; in digest()
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H A D | erichol.cpp | 194 const std::vector<double> * erip; in fill() local 216 erip=eri->getp(); in fill() 228 d(i*Nbf+j)=(*erip)[((ii*Nj+jj)*Ni+ii)*Nj+jj]; in fill() 386 const std::vector<double> * erip; in fill() local 416 erip=eri->getp(); in fill() 435 A(prodmap(i,j),kk*max_Nl+ll)=(*erip)[((ii*Nj+jj)*max_Nk+kk)*max_Nl+ll]; in fill()
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H A D | basis.cpp | 313 if(fabs((*erip)[i*Nbf+i]-(*erip)[0])>1000*DBL_EPSILON*(*erip)[0]) { in coulomb_normalize() 314 printf("%e != %e, diff %e\n",(*erip)[i*Nbf+i],(*erip)[0],(*erip)[i*Nbf+i]-(*erip)[0]); in coulomb_normalize() 327 cart[i].relnorm*=1.0/sqrt((*erip)[0]); in coulomb_normalize() 931 const std::vector<double> * erip; in coulomb_overlap() local 933 erip=eri.getp(); in coulomb_overlap() 939 S(i,j)=(*erip)[i*Nj+j]; in coulomb_overlap() 2407 const std::vector<double> * erip; in eri_screening() local 2424 erip=eri->getp(); in eri_screening() 2427 for(size_t k=0;k<erip->size();k++) in eri_screening() 2437 erip=eri->getp(); in eri_screening() [all …]
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H A D | eriscreen.cpp | 112 const std::vector<double> * erip; in calculate() local 149 erip=eri->getp(); in calculate() 153 digest[ith][i]->digest(shpairs,ip,jp,*erip,0); in calculate()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/ |
H A D | casida.cpp | 540 const std::vector<double> * erip; in coulomb_fit() local 552 erip=eri.getp(); in coulomb_fit() 580 const std::vector<double> * erip; in coulomb_fit() local 592 erip=eri.getp(); in coulomb_fit() 596 for(size_t i=0;i<(*erip).size();i++) in coulomb_fit() 597 if(fabs((*erip)[i])>max) in coulomb_fit() 598 max=(*erip)[i]; in coulomb_fit() 614 const std::vector<double> * erip; in coulomb_fit() local 652 erip=eri.getp(); in coulomb_fit() 677 munu_wrk[ispin](mu*Norb+nu,inda)+=c*(*erip)[(af*Nmu+muf)*Nnu+nuf]; in coulomb_fit() [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/ |
H A D | casida.cpp | 540 const std::vector<double> * erip; in coulomb_fit() local 552 erip=eri.getp(); in coulomb_fit() 580 const std::vector<double> * erip; in coulomb_fit() local 592 erip=eri.getp(); in coulomb_fit() 596 for(size_t i=0;i<(*erip).size();i++) in coulomb_fit() 597 if(fabs((*erip)[i])>max) in coulomb_fit() 598 max=(*erip)[i]; in coulomb_fit() 614 const std::vector<double> * erip; in coulomb_fit() local 652 erip=eri.getp(); in coulomb_fit() 677 munu_wrk[ispin](mu*Norb+nu,inda)+=c*(*erip)[(af*Nmu+muf)*Nnu+nuf]; in coulomb_fit() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/ |
H A D | test_gmp2.py | 168 erip = eri - eri.transpose(0,3,2,1) 171 eris.oovv = erip[:nocc,nocc:,:nocc,nocc:].transpose(0,2,1,3) 177 vhf = numpy.einsum('ijkl,lk->ij', erip, dm)
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/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/ |
H A D | cohomology | 395 echo "1.5 50 -10" > ${gpname}.erip 399 cmdsource="< ${gpname}.erip" 411 cmdsource="< ${gpname}.erip" 427 cmdsource="< ${gpname}.erip"
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H A D | cohomology.gap | 324 echo "1.5 50 -10" > ${gpname}.erip
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/dports/math/rocs/rocs-21.12.3/po/et/docs/rocs/ |
H A D | apiRootedTreestructure.docbook | 8 >Andmestruktuuri omaduste dialoog võimaldab kasutada graafi taustaprogrammile eripäraseid seadistus…
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H A D | apiGraphstructure.docbook | 6 >Andmestruktuuri omaduste dialoog võimaldab kasutada graafi taustaprogrammile eripäraseid seadistus…
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/dports/finance/odoo/odoo-19d77c2a03335eb95a686bd69a1b56b38e87d609/odoo/addons/sale_product_matrix/i18n/ |
H A D | tr.po | 134 msgstr "Grid alanının uygulanacak yeni bir matris içerip içermediği."
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/dports/finance/odoo/odoo-19d77c2a03335eb95a686bd69a1b56b38e87d609/odoo/addons/purchase_product_matrix/i18n/ |
H A D | tr.po | 146 msgstr "Grid alanının uygulanacak yeni bir matris içerip içermediği."
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