Home
last modified time | relevance | path

Searched refs:erip (Results 1 – 25 of 59) sorted by relevance

123

/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Derifit.cpp130 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 …]
H A Deriworker.cpp447 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 …]
H A Ddensity_fitting.cpp96 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 …]
H A Deritable.cpp241 const std::vector<double> * erip; in fill() local
289 erip=eri->getp(); in fill()
293 ints[ioff+ii]=(*erip)[ii]; in fill()
H A Deri_digest.cpp462 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()
H A Derichol.cpp194 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()
H A Dbasis.cpp313 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 …]
H A Deriscreen.cpp112 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Derifit.cpp130 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 …]
H A Deriworker.cpp447 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 …]
H A Ddensity_fitting.cpp96 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 …]
H A Deritable.cpp241 const std::vector<double> * erip; in fill() local
289 erip=eri->getp(); in fill()
293 ints[ioff+ii]=(*erip)[ii]; in fill()
H A Deri_digest.cpp462 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()
H A Derichol.cpp194 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()
H A Dbasis.cpp313 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 …]
H A Deriscreen.cpp112 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/
H A Dcasida.cpp540 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 …]
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/
H A Dcasida.cpp540 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/
H A Dtest_gmp2.py168 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)
/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/
H A Dcohomology395 echo "1.5 50 -10" > ${gpname}.erip
399 cmdsource="< ${gpname}.erip"
411 cmdsource="< ${gpname}.erip"
427 cmdsource="< ${gpname}.erip"
H A Dcohomology.gap324 echo "1.5 50 -10" > ${gpname}.erip
/dports/math/rocs/rocs-21.12.3/po/et/docs/rocs/
H A DapiRootedTreestructure.docbook8 >Andmestruktuuri omaduste dialoog võimaldab kasutada graafi taustaprogrammile eripäraseid seadistus…
H A DapiGraphstructure.docbook6 >Andmestruktuuri omaduste dialoog võimaldab kasutada graafi taustaprogrammile eripäraseid seadistus…
/dports/finance/odoo/odoo-19d77c2a03335eb95a686bd69a1b56b38e87d609/odoo/addons/sale_product_matrix/i18n/
H A Dtr.po134 msgstr "Grid alanının uygulanacak yeni bir matris içerip içermediği."
/dports/finance/odoo/odoo-19d77c2a03335eb95a686bd69a1b56b38e87d609/odoo/addons/purchase_product_matrix/i18n/
H A Dtr.po146 msgstr "Grid alanının uygulanacak yeni bir matris içerip içermediği."

123