/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mrpt/fci/ |
H A D | fci_mgraph.F | 27 do 10 nsoc = multi-1,nsmax,2 28 nspt = nsoc/2+1 31 do 20 is = 1,nsoc 42 do 50 irow = 1,nsoc+1 43 if(irow.ne.multi+(nsoc-multi+1)/2) mwt(irow,nsoc+1,nspt)=0 48 mnsdet(nsoc) = mwt(multi+(nsoc-multi+1)/2,nsoc+1,nspt) 50 do 52 i=(nsoc+1+multi)/2+1,nsoc+1 56 mnscsf(nsoc) = ncsf/(nsoc+1) 57 do 60 is = nsoc,1,-1 71 do 90 is = nsoc+1,2,-1 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mrpt/fci/ |
H A D | fci_mgraph.F | 27 do 10 nsoc = multi-1,nsmax,2 28 nspt = nsoc/2+1 31 do 20 is = 1,nsoc 42 do 50 irow = 1,nsoc+1 43 if(irow.ne.multi+(nsoc-multi+1)/2) mwt(irow,nsoc+1,nspt)=0 48 mnsdet(nsoc) = mwt(multi+(nsoc-multi+1)/2,nsoc+1,nspt) 50 do 52 i=(nsoc+1+multi)/2+1,nsoc+1 56 mnscsf(nsoc) = ncsf/(nsoc+1) 57 do 60 is = nsoc,1,-1 71 do 90 is = nsoc+1,2,-1 [all …]
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/dports/science/madness/madness-ebb3fd7/src/apps/moldft/fci/ |
H A D | fci_mgraph.F | 27 do 10 nsoc = multi-1,nsmax,2 28 nspt = nsoc/2+1 31 do 20 is = 1,nsoc 42 do 50 irow = 1,nsoc+1 43 if(irow.ne.multi+(nsoc-multi+1)/2) mwt(irow,nsoc+1,nspt)=0 48 mnsdet(nsoc) = mwt(multi+(nsoc-multi+1)/2,nsoc+1,nspt) 50 do 52 i=(nsoc+1+multi)/2+1,nsoc+1 56 mnscsf(nsoc) = ncsf/(nsoc+1) 57 do 60 is = nsoc,1,-1 71 do 90 is = nsoc+1,2,-1 [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/hfx_tools/contraction/templates/ |
H A D | part1 | 2 nsoa, nsob, nsoc, nsod, & 10 nsoa, nsob, nsoc, nsod 15 REAL(dp), DIMENSION(ncoc,nsoc*nl_c), INTENT(IN) :: sphi_c 18 REAL(dp), DIMENSION(nsoa*nl_a, nsob*nl_b,nsoc*nl_c,nsod*nl_d) :: primitives
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H A D | part4 | 2 imax=nsoa*nsob*nsoc
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H A D | part3 | 4 jmax=nsoc
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/dports/science/cp2k-data/cp2k-7.1.0/tools/hfx_tools/contraction/templates/ |
H A D | part1 | 2 nsoa, nsob, nsoc, nsod, & 10 nsoa, nsob, nsoc, nsod 15 REAL(dp), DIMENSION(ncoc,nsoc*nl_c), INTENT(IN) :: sphi_c 18 REAL(dp), DIMENSION(nsoa*nl_a, nsob*nl_b,nsoc*nl_c,nsod*nl_d) :: primitives
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H A D | part4 | 2 imax=nsoa*nsob*nsoc
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H A D | part3 | 4 jmax=nsoc
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/dports/math/ecos/ecos-2.0.8/test/generated/ |
H A D | generated_tests.h | 21 data->l, data->nsoc, data->q, 0, in test_norm() 51 data->l, data->nsoc, data->q, 0, in test_quad_over_lin() 81 data->l, data->nsoc, data->q, 0, in test_sq_norm() 111 data->l, data->nsoc, data->q, 0, in test_sum_sq() 141 data->l, data->nsoc, data->q, 0, in test_inv_pos()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/ |
H A D | generated_tests.h | 21 data->l, data->nsoc, data->q, 0, in test_norm() 51 data->l, data->nsoc, data->q, 0, in test_quad_over_lin() 81 data->l, data->nsoc, data->q, 0, in test_sq_norm() 111 data->l, data->nsoc, data->q, 0, in test_sum_sq() 141 data->l, data->nsoc, data->q, 0, in test_inv_pos()
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/dports/biology/molden/molden5.8/ |
H A D | cad2mol.f | 29 common /rundat/ irun,iwfn,nbf,ndoc,nsoc,maxit,nat,norb local 116 common /rundat/ irun,iwfn,nbf,ndoc,nsoc,maxit,nat,norb local 347 read(unit=line,fmt='(46x,i5)') nsoc 348 write(*,*) 'nsoc=',nsoc 356 if (nsoc .gt. 0) then 357 do i=ndoc+1,ndoc+1+nsoc 360 do i=ndoc+1+nsoc,nbf 401 common /rundat/ irun,iwfn,nbf,ndoc,nsoc,maxit,nat,norb local 437 common /rundat/ irun,iwfn,nbf,ndoc,nsoc,maxit,nat,norb local 554 common /rundat/ irun,iwfn,nbf,ndoc,nsoc,maxit,nat,norb local [all …]
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/dports/math/ecos/ecos-2.0.8/src/ |
H A D | cone.c | 68 for( l=0; l < C->nsoc; l++ ){ in bring2cone() 88 for( l=0; l < C->nsoc; l++ ){ in bring2cone() 110 for( l=0; l < C->nsoc; l++ ){ in unitInitialization() 158 for( l=0; l < C->nsoc; l++ ){ in updateScalings() 249 for(l=0;l<C->nsoc;l++) in evalSymmetricBarrierValue() 286 for( l=0; l < C->nsoc; l++ ){ in scale() 333 for( l=0; l < C->nsoc; l++ ){ in scale2add() 371 for( l=0; l < C->nsoc; l++ ){ in scale2add() 426 for( l=0; l < C->nsoc; l++ ){ in unscale() 469 for( i=0; i < C->nsoc; i++ ){ in conicProduct() [all …]
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H A D | preproc.c | 100 nK += 2*C->nsoc; in createKKT_U() 114 for( i=0; i<C->nsoc; i++ ){ in createKKT_U() 154 for( l=0; l<C->nsoc; l++){ in createKKT_U() 269 for( l=0; l < C->nsoc; l++ ){ in createKKT_U() 337 for( l=0; l < C->nsoc; l++ ){ in createKKT_U() 390 exp_cone_strt += 2*C->nsoc; in createKKT_U() 496 for( i=0; i < w->C->nsoc; i++ ){ in ECOS_cleanup() 507 if( w->C->nsoc > 0 ){ in ECOS_cleanup() 686 mywork->C->nsoc = ncones; in ECOS_setup()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/src/ |
H A D | cone.c | 68 for( l=0; l < C->nsoc; l++ ){ in bring2cone() 88 for( l=0; l < C->nsoc; l++ ){ in bring2cone() 110 for( l=0; l < C->nsoc; l++ ){ in unitInitialization() 158 for( l=0; l < C->nsoc; l++ ){ in updateScalings() 249 for(l=0;l<C->nsoc;l++) in evalSymmetricBarrierValue() 286 for( l=0; l < C->nsoc; l++ ){ in scale() 333 for( l=0; l < C->nsoc; l++ ){ in scale2add() 371 for( l=0; l < C->nsoc; l++ ){ in scale2add() 426 for( l=0; l < C->nsoc; l++ ){ in unscale() 469 for( i=0; i < C->nsoc; i++ ){ in conicProduct() [all …]
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/dports/math/ecos/ecos-2.0.8/test/generated/inv_pos/ |
H A D | inv_pos.c | 64 data->nsoc = 1; in qc_inv_pos2socp() 65 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_inv_pos2socp()
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/dports/math/ecos/ecos-2.0.8/test/generated/norm/ |
H A D | norm.c | 63 data->nsoc = 1; in qc_norm2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_norm2socp()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/inv_pos/ |
H A D | inv_pos.c | 64 data->nsoc = 1; in qc_inv_pos2socp() 65 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_inv_pos2socp()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/norm/ |
H A D | norm.c | 63 data->nsoc = 1; in qc_norm2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_norm2socp()
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/dports/math/ecos/ecos-2.0.8/test/generated/quad_over_lin/ |
H A D | quad_over_lin.c | 63 data->nsoc = 1; in qc_quad_over_lin2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_quad_over_lin2socp()
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/dports/math/ecos/ecos-2.0.8/test/generated/sq_norm/ |
H A D | sq_norm.c | 63 data->nsoc = 2; in qc_sq_norm2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sq_norm2socp()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/quad_over_lin/ |
H A D | quad_over_lin.c | 63 data->nsoc = 1; in qc_quad_over_lin2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_quad_over_lin2socp()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/sq_norm/ |
H A D | sq_norm.c | 63 data->nsoc = 2; in qc_sq_norm2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sq_norm2socp()
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/dports/math/ecos/ecos-2.0.8/test/generated/sum_sq/ |
H A D | sum_sq.c | 63 data->nsoc = 3; in qc_sum_sq2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sum_sq2socp()
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/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/sum_sq/ |
H A D | sum_sq.c | 63 data->nsoc = 3; in qc_sum_sq2socp() 64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sum_sq2socp()
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