Home
last modified time | relevance | path

Searched refs:nsoc (Results 1 – 25 of 51) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mrpt/fci/
H A Dfci_mgraph.F27 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mrpt/fci/
H A Dfci_mgraph.F27 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 …]
/dports/science/madness/madness-ebb3fd7/src/apps/moldft/fci/
H A Dfci_mgraph.F27 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/hfx_tools/contraction/templates/
H A Dpart12 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
H A Dpart42 imax=nsoa*nsob*nsoc
H A Dpart34 jmax=nsoc
/dports/science/cp2k-data/cp2k-7.1.0/tools/hfx_tools/contraction/templates/
H A Dpart12 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
H A Dpart42 imax=nsoa*nsob*nsoc
H A Dpart34 jmax=nsoc
/dports/math/ecos/ecos-2.0.8/test/generated/
H A Dgenerated_tests.h21 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()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/
H A Dgenerated_tests.h21 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()
/dports/biology/molden/molden5.8/
H A Dcad2mol.f29 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 …]
/dports/math/ecos/ecos-2.0.8/src/
H A Dcone.c68 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 …]
H A Dpreproc.c100 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()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/src/
H A Dcone.c68 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 …]
/dports/math/ecos/ecos-2.0.8/test/generated/inv_pos/
H A Dinv_pos.c64 data->nsoc = 1; in qc_inv_pos2socp()
65 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_inv_pos2socp()
/dports/math/ecos/ecos-2.0.8/test/generated/norm/
H A Dnorm.c63 data->nsoc = 1; in qc_norm2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_norm2socp()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/inv_pos/
H A Dinv_pos.c64 data->nsoc = 1; in qc_inv_pos2socp()
65 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_inv_pos2socp()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/norm/
H A Dnorm.c63 data->nsoc = 1; in qc_norm2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_norm2socp()
/dports/math/ecos/ecos-2.0.8/test/generated/quad_over_lin/
H A Dquad_over_lin.c63 data->nsoc = 1; in qc_quad_over_lin2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_quad_over_lin2socp()
/dports/math/ecos/ecos-2.0.8/test/generated/sq_norm/
H A Dsq_norm.c63 data->nsoc = 2; in qc_sq_norm2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sq_norm2socp()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/quad_over_lin/
H A Dquad_over_lin.c63 data->nsoc = 1; in qc_quad_over_lin2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_quad_over_lin2socp()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/sq_norm/
H A Dsq_norm.c63 data->nsoc = 2; in qc_sq_norm2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sq_norm2socp()
/dports/math/ecos/ecos-2.0.8/test/generated/sum_sq/
H A Dsum_sq.c63 data->nsoc = 3; in qc_sum_sq2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sum_sq2socp()
/dports/math/py-ecos/ecos-python-2.0.8/ecos/test/generated/sum_sq/
H A Dsum_sq.c63 data->nsoc = 3; in qc_sum_sq2socp()
64 data->q = (idxint *) malloc(data->nsoc * sizeof(idxint)); in qc_sum_sq2socp()

123