| /dports/science/bagel/bagel-1.2.2/src/scf/sohf/ |
| H A D | sofock.cc | 58 shared_ptr<Matrix> J = make_shared<Matrix>(nbasis, nbasis); in form_sofock()
81 add_real_block(real, 0, 0, nbasis, nbasis, *rfockaa); in form_sofock()
82 add_real_block(imag, 0, 0, nbasis, nbasis, *ifockaa); in form_sofock()
83 add_real_block(real, 0, 0, nbasis, nbasis, *J); in form_sofock()
84 add_real_block(real, nbasis, nbasis, nbasis, nbasis, *rfockaa); in form_sofock()
85 add_real_block(-imag, nbasis, nbasis, nbasis, nbasis, *ifockaa); in form_sofock()
86 add_real_block(real, nbasis, nbasis, nbasis, nbasis, *J); in form_sofock()
88 add_real_block(real, 0, nbasis, nbasis, nbasis, *rfockab); in form_sofock()
89 add_real_block(imag, 0, nbasis, nbasis, nbasis, *ifockab); in form_sofock()
90 add_real_block(real, nbasis, 0, nbasis, nbasis, *rfockab->transpose()); in form_sofock()
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/mat1e/ |
| H A D | sohcore.cc | 34 : ZMatrix(2*geom->nbasis(), 2*geom->nbasis()), hcore_(h) { in BOOST_CLASS_EXPORT_IMPLEMENT()
40 const int nbasis = ndim()/2; in form_sohcore() local
47 add_real_block(real, 0, 0, nbasis, nbasis, *hcore_); in form_sohcore()
48 add_real_block(imag, 0, 0, nbasis, nbasis, *hcore_->hso()->soiaa()); in form_sohcore()
50 add_real_block(real, nbasis, nbasis, nbasis, nbasis, *hcore_); in form_sohcore()
51 add_real_block(-imag, nbasis, nbasis, nbasis, nbasis, *hcore_->hso()->soiaa()); in form_sohcore()
53 add_real_block(real, 0, nbasis, nbasis, nbasis, *hcore_->hso()->sorab()); in form_sohcore()
54 add_real_block(imag, 0, nbasis, nbasis, nbasis, *hcore_->hso()->soiab()); in form_sohcore()
56 add_real_block(-real, nbasis, 0, nbasis, nbasis, *hcore_->hso()->sorab()); in form_sohcore()
57 add_real_block( imag, nbasis, 0, nbasis, nbasis, *hcore_->hso()->soiab()); in form_sohcore()
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | ColumnBundleOperators.cu | 28 if(j<nbasis) reducedL_calc(j, nbasis, ncols, Y, LY, GGT, iGarr, k, detR); in reducedL_kernel()
32 { GpuLaunchConfig1D glc(reducedL_kernel, nbasis); in reducedL_gpu()
41 if(j<nbasis) reducedLinv_calc(j, nbasis, ncols, Y, LinvY, GGT, iGarr, k, detR); in reducedLinv_kernel()
54 if(j<nbasis) reducedLstress_calc(j, nbasis, ncols, Y, F, iGarr, k, result); in reducedLstress_kernel()
68 if(j<nbasis) precond_inv_kinetic_calc(j, nbasis, ncols, Y, KErollover, GGT, iGarr, k, invdetR); in precond_inv_kinetic_kernel()
81 if(j<nbasis) precond_inv_kinetic_band_calc(j, nbasis, ncols, Y, KEref, GGT, iGarr, k); in precond_inv_kinetic_band_kernel()
93 if(j<nbasis) translate_calc(j, nbasis, ncols, Y, iGarr, k, dr); in translate_kernel()
104 if(j<nbasis) translateColumns_calc(j, nbasis, ncols, Y, iGarr, k, dr); in translateColumns_kernel()
117 if(j<nbasis) reducedD_calc(j, nbasis, ncols, Y, DY, iGarr, kdotGe, Ge); in reducedD_kernel()
121 { GpuLaunchConfig1D glc(reducedD_kernel, nbasis); in reducedD_gpu()
[all …]
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| H A D | ColumnBundleOperators_internal.h | 27 __hostanddev__ void reducedL_calc(int j, int nbasis, int ncols, const complex* Y, complex* LY, in reducedL_calc() argument
30 LY[nbasis*i+j] = (-detR * GGT.metric_length_squared(iGarr[j]+k)) * Y[nbasis*i+j]; in reducedL_calc()
37 LinvY[nbasis*i+j] = (G2 ? -1./(detR*G2) : 0.) * Y[nbasis*i+j]; in reducedLinv_calc()
47 bandSum += F[i] * Y[nbasis*i+j].norm(); in reducedLstress_calc()
54 __hostanddev__ void precond_inv_kinetic_calc(int j, int nbasis, int ncols, complex* Ydata, in precond_inv_kinetic_calc() argument
61 Ydata[nbasis*i+j] *= precondFactor; in precond_inv_kinetic_calc()
70 Ydata[nbasis*i+j] *= (27.+x*(18.+x*(12.+x*8.))) / (27.+x*(18.+x*(12.+x*(8.+x*16)))); in precond_inv_kinetic_band_calc()
78 Y[nbasis*i+j] *= tFactor; in translate_calc()
84 Y[nbasis*i+j] *= cis(-2*M_PI*dot(iGarr[j]+k,dr[i])); in translateColumns_calc()
92 DYdata[nbasis*i+j] = Di*Ydata[nbasis*i+j]; in reducedD_calc()
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/paw_atom/ |
| H A D | paw_scattering.c | 45 int nbasis; in paw_init_paw_scattering() local
50 nbasis = paw_get_nbasis(); in paw_init_paw_scattering()
61 A = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_scattering()
62 B = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_scattering()
63 D = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_scattering()
72 int nbasis; in paw_end_paw_scattering() local
89 paw_dealloc_2d_array(nbasis,nbasis,A); in paw_end_paw_scattering()
90 paw_dealloc_2d_array(nbasis,nbasis,B); in paw_end_paw_scattering()
91 paw_dealloc_2d_array(nbasis,nbasis,D); in paw_end_paw_scattering()
109 int nbasis; in paw_solve_paw_scattering() local
[all …]
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| H A D | paw_matrix_elements.c | 39 int nbasis; in paw_generate_matrix_elements() local
59 nbasis = paw_get_nbasis(); in paw_generate_matrix_elements()
70 dH_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
71 dO_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
72 dH_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
73 dO_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
74 dT_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
75 dT_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
76 dV_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
77 dV_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
[all …]
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| H A D | paw_basis.c | 33 static int nbasis; variable
127 nbasis = a_nbasis; in paw_init_paw_basis()
309 tr_matrix = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_basis()
669 b = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_vanderbilt()
871 b = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
872 L = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
873 L_inv = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
874 U = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
875 U_inv = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
876 test_matrix = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/paw_atom/ |
| H A D | paw_scattering.c | 45 int nbasis; in paw_init_paw_scattering() local
50 nbasis = paw_get_nbasis(); in paw_init_paw_scattering()
61 A = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_scattering()
62 B = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_scattering()
63 D = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_scattering()
72 int nbasis; in paw_end_paw_scattering() local
89 paw_dealloc_2d_array(nbasis,nbasis,A); in paw_end_paw_scattering()
90 paw_dealloc_2d_array(nbasis,nbasis,B); in paw_end_paw_scattering()
91 paw_dealloc_2d_array(nbasis,nbasis,D); in paw_end_paw_scattering()
109 int nbasis; in paw_solve_paw_scattering() local
[all …]
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| H A D | paw_matrix_elements.c | 39 int nbasis; in paw_generate_matrix_elements() local
59 nbasis = paw_get_nbasis(); in paw_generate_matrix_elements()
70 dH_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
71 dO_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
72 dH_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
73 dO_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
74 dT_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
75 dT_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
76 dV_ae = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
77 dV_ps = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_matrix_elements()
[all …]
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| H A D | paw_basis.c | 33 static int nbasis; variable
127 nbasis = a_nbasis; in paw_init_paw_basis()
309 tr_matrix = paw_alloc_2d_array(nbasis,nbasis); in paw_init_paw_basis()
669 b = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_vanderbilt()
871 b = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
872 L = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
873 L_inv = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
874 U = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
875 U_inv = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
876 test_matrix = paw_alloc_2d_array(nbasis,nbasis); in paw_generate_projectors_blochl()
[all …]
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| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/analysis/ |
| H A D | average.py | 57 return mean.reshape(1,nbasis,nbasis), err.reshape(1,nbasis, nbasis)
59 return mean.reshape((2,nbasis,nbasis)), err.reshape((2, nbasis, nbasis))
61 return mean.reshape((1,2*nbasis,2*nbasis)), err.reshape((1,2*nbasis, 2*nbasis))
108 … return mean.reshape(2,nbasis,nbasis,nbasis,nbasis), err.reshape(2,nbasis,nbasis,nbasis,nbasis)
110 … return mean.reshape(3,nbasis,nbasis,nbasis,nbasis), err.reshape(3,nbasis,nbasis,nbasis,nbasis)
112 …return mean.reshape(2*nbasis,2*nbasis,2*nbasis,2*nbasis), err.reshape(2*nbasis,2*nbasis,2*nbasis, …
156 dm_size = nbasis*(2*nbasis-1) - nbasis*(nbasis-1) // 2
168 two_rdm[nbasis:,nbasis:] = two_rdm[:nbasis,:nbasis].copy()
408 return mean.reshape(1,nbasis,nbasis), err.reshape(1,nbasis, nbasis)
410 return mean.reshape((2,nbasis,nbasis)), err.reshape((2, nbasis, nbasis))
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/scf/dhf/ |
| H A D | population_analysis.h | 42 const int nbasis = geom->nbasis(); in population_analysis() local
43 const int norb = geom->nbasis(); in population_analysis()
44 assert(nbasis == coeff.ndim()/4); in population_analysis()
74 …ble val2 = blas::dot_product(left_ptr1+current_ao+nbasis, shell->nbasis(), right_ptr1+current_ao+n… in population_analysis()
75 … val3 = blas::dot_product(left_ptr1+current_ao+2*nbasis, shell->nbasis(), right_ptr1+current_ao+2*… in population_analysis()
76 … val4 = blas::dot_product(left_ptr1+current_ao+3*nbasis, shell->nbasis(), right_ptr1+current_ao+3*… in population_analysis()
80 …val2 += blas::dot_product(left_ptr2+current_ao+nbasis, shell->nbasis(), right_ptr2+current_ao+nbas… in population_analysis()
81 …val3 += blas::dot_product(left_ptr2+current_ao+2*nbasis, shell->nbasis(), right_ptr2+current_ao+2*… in population_analysis()
82 …val4 += blas::dot_product(left_ptr2+current_ao+3*nbasis, shell->nbasis(), right_ptr2+current_ao+3*… in population_analysis()
118 const int nbasis = geom->nbasis(); in population_analysis() local
[all …]
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| H A D | diracgrad.cc | 61 const int nbasis = geom_->nbasis(); in compute() local
64 shared_ptr<ZMatrix> nden = den->get_submatrix(0, 0, nbasis, nbasis); in compute()
65 *nden += *den->get_submatrix(nbasis, nbasis, nbasis, nbasis); in compute()
67 shared_ptr<ZMatrix> kden = den->get_submatrix(0, 2*nbasis, nbasis, nbasis); in compute()
68 *kden += *den->get_submatrix(nbasis, 3*nbasis, nbasis, nbasis); in compute()
70 *kden -= *den->get_submatrix(2*nbasis, 2*nbasis, nbasis, nbasis); in compute()
71 *kden -= *den->get_submatrix(3*nbasis, 3*nbasis, nbasis, nbasis); in compute()
72 shared_ptr<ZMatrix> lden = eden->get_submatrix(2*nbasis, 2*nbasis, nbasis, nbasis); in compute()
73 *lden +=*eden->get_submatrix(3*nbasis, 3*nbasis, nbasis, nbasis); in compute()
78 *sden +=*eden->get_submatrix(nbasis, nbasis, nbasis, nbasis); in compute()
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | gradtask.cc | 49 const size_t sblock = shell_[1]->nbasis()*shell_[2]->nbasis()*shell_[3]->nbasis(); in compute()
60 …0,2,1,1,1,1,1>(db2->data(), db1->data(), shell_[1]->nbasis(), shell_[3]->nbasis(), shell_[2]->nbas… in compute()
86 const size_t sblock = shell_[2]->nbasis()*shell_[3]->nbasis(); in compute()
208 …3_[0]->get_block(offset_[2], shell_[1]->nbasis(), offset_[1], shell_[2]->nbasis(), offset_[0], she… in compute_smalleri()
209 …3_[1]->get_block(offset_[2], shell_[1]->nbasis(), offset_[1], shell_[2]->nbasis(), offset_[0], she… in compute_smalleri()
210 …3_[2]->get_block(offset_[2], shell_[1]->nbasis(), offset_[1], shell_[2]->nbasis(), offset_[0], she… in compute_smalleri()
211 …3_[3]->get_block(offset_[2], shell_[1]->nbasis(), offset_[1], shell_[2]->nbasis(), offset_[0], she… in compute_smalleri()
212 …3_[4]->get_block(offset_[2], shell_[1]->nbasis(), offset_[1], shell_[2]->nbasis(), offset_[0], she… in compute_smalleri()
213 …3_[5]->get_block(offset_[2], shell_[1]->nbasis(), offset_[1], shell_[2]->nbasis(), offset_[0], she… in compute_smalleri()
239 btas::Range range(shell_[2]->nbasis(), shell_[3]->nbasis(), 1); in compute_smalleri()
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
| H A D | jvltest.F | 171 double precision rint(nbasis,nbasis,nbasis,nbasis)
256 double precision rint(nbasis,nbasis,nbasis,nbasis)
463 double precision rint(nbasis,nbasis,nbasis,nbasis)
521 double precision rint(nbasis,nbasis,nbasis,nbasis)
602 double precision rint(nbasis,nbasis,nbasis,nbasis)
695 double precision rint(nbasis,nbasis,nbasis,nbasis)
864 double precision rint(nbasis,nbasis,nbasis,nbasis)
940 double precision rint(nbasis,nbasis,nbasis,nbasis)
1014 double precision rint(nbasis,nbasis,nbasis,nbasis)
1090 double precision rint(nbasis,nbasis,nbasis,nbasis)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
| H A D | jvltest.F | 171 double precision rint(nbasis,nbasis,nbasis,nbasis)
256 double precision rint(nbasis,nbasis,nbasis,nbasis)
463 double precision rint(nbasis,nbasis,nbasis,nbasis)
521 double precision rint(nbasis,nbasis,nbasis,nbasis)
602 double precision rint(nbasis,nbasis,nbasis,nbasis)
695 double precision rint(nbasis,nbasis,nbasis,nbasis)
864 double precision rint(nbasis,nbasis,nbasis,nbasis)
940 double precision rint(nbasis,nbasis,nbasis,nbasis)
1014 double precision rint(nbasis,nbasis,nbasis,nbasis)
1090 double precision rint(nbasis,nbasis,nbasis,nbasis)
[all …]
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| /dports/science/elmerfem/elmerfem-release-9.0/fem/src/ |
| H A D | H1Basis.F90 | 343 nbasis = nbasis + 2
366 nbasis = nbasis + 2
406 nbasis = nbasis+pmax-1
448 nbasis = nbasis+pmax-1
472 nbasis = nbasis + 3
536 nbasis = nbasis + 3
805 nbasis = nbasis + 4
840 nbasis = nbasis + 4
1089 nbasis = nbasis + 4
1183 nbasis = nbasis + 4
[all …]
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| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
| H A D | fileIO.f90 | 217 allocate(amocoeff(nbasis,nbasis))
218 allocate(bmocoeff(nbasis,nbasis))
221 MOocc(nbasis+1:nbasis+nbelec)=1D0
274 allocate(CObasa(nbasis,nbasis))
371 allocate(Dbas(3,nbasis,nbasis))
376 allocate(Magbas(3,nbasis,nbasis))
510 allocate(sbas(nbasis,nbasis))
1274 nbasis=nbasis+6
1276 nbasis=nbasis+10
1278 nbasis=nbasis+15
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
| H A D | lcao_wvfnc.F | 102 if ((nbasis.lt.ne(1)).or.(nbasis.lt.ne(2))) then
125 > ga_create(mt_dbl,nbasis,nbasis,'smatrix',
128 > ga_create(mt_dbl,nbasis,nbasis,'kematrix',
131 > ga_create(mt_dbl,nbasis,nbasis,'vlmatrix',
134 > ga_create(mt_dbl,nbasis,nbasis,'vnlmatrix',
140 > ga_create(mt_dbl,nbasis,nbasis,'vhxc_new',
143 > ga_create(mt_dbl,nbasis,nbasis,'hmatrix1',
146 > ga_create(mt_dbl,nbasis,nbasis,'psimatrix1',
154 > ga_create(mt_dbl,nbasis,nbasis,'vhxc_new2',
157 > ga_create(mt_dbl,nbasis,nbasis,'hmatrix2',
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| H A D | lcao_diis.F | 34 nbasis = nbasis0
37 call lcao_mlist_init(maxsize,ispin,nbasis)
94 scal = 1.0d0/dble(nbasis*nbasis)
133 value = ga_create(mt_dbl,nbasis,nbasis,
134 > 'err_indx1',nbasis,0,err_indx1(1))
137 > ga_create(mt_dbl,nbasis,nbasis,
138 > 'errt',nbasis,0,err_indx1(2))
140 value = value.and.ga_create(mt_dbl,nbasis,nbasis,
141 > 'err_indx1',nbasis,0,err_indx2(1))
144 > ga_create(mt_dbl,nbasis,nbasis,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
| H A D | lcao_wvfnc.F | 102 if ((nbasis.lt.ne(1)).or.(nbasis.lt.ne(2))) then
125 > ga_create(mt_dbl,nbasis,nbasis,'smatrix',
128 > ga_create(mt_dbl,nbasis,nbasis,'kematrix',
131 > ga_create(mt_dbl,nbasis,nbasis,'vlmatrix',
134 > ga_create(mt_dbl,nbasis,nbasis,'vnlmatrix',
140 > ga_create(mt_dbl,nbasis,nbasis,'vhxc_new',
143 > ga_create(mt_dbl,nbasis,nbasis,'hmatrix1',
146 > ga_create(mt_dbl,nbasis,nbasis,'psimatrix1',
154 > ga_create(mt_dbl,nbasis,nbasis,'vhxc_new2',
157 > ga_create(mt_dbl,nbasis,nbasis,'hmatrix2',
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/ |
| H A D | compare.F | 38 nbasis = 0
45 call read_basis(nbasis,name,find,8,cc,ee)
54 nbasis = nbasis + 1
88 nbasis = 0
104 nbasis = nbasis + 1
141 integer pmax,cmax,ip,ig,nprim,ng,nbasis
150 nbasis = 0
165 nbasis = nbasis + 1
231 integer pmax,cmax,ip,ig,nprim,ng,nbasis
241 nbasis = 0
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/ |
| H A D | compare.F | 38 nbasis = 0
45 call read_basis(nbasis,name,find,8,cc,ee)
54 nbasis = nbasis + 1
88 nbasis = 0
104 nbasis = nbasis + 1
141 integer pmax,cmax,ip,ig,nprim,ng,nbasis
150 nbasis = 0
165 nbasis = nbasis + 1
231 integer pmax,cmax,ip,ig,nprim,ng,nbasis
241 nbasis = 0
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/wfn/ |
| H A D | localization.cc | 153 const int nbasis = geom_->nbasis(); in localize_space() local
159 VectorB eigenvalues(nbasis); in localize_space()
165 auto U = make_shared<Matrix>(nbasis, nbasis); U->unit(); in localize_space()
257 int nbasis = 0; in common_init() local
261 const int start = nbasis; in common_init()
262 nbasis += atom->nbasis(); in common_init()
263 if (start != nbasis) in common_init()
277 nbasis += geom_->atoms()[atom]->nbasis(); in common_init()
280 if (basisstart != nbasis) in common_init()
290 assert(nbasis == geom_->nbasis()); in common_init()
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| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | chempot.F | 144 nb = nbasis
345 do j = 1,nbasis
872 . listh(maxnh), numh(nbasis), listhptr(nbasis)
914 do i=1,nbasis
919 do i=1,nbasis
928 do j=1,nbasis
1111 . listh(maxnh), numh(nbasis), listhptr(nbasis)
1155 do i=1,nbasis
1160 do i=1,nbasis
1255 do i=1,nbasis
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