/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/ |
H A D | r12ia_node0file.cc | 55 …ntsAcc_Node0File::R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char* filename, int num_te_types, in R12IntsAcc_Node0File() argument 57 R12IntsAcc(num_te_types, ni, nj, nx, ny) in R12IntsAcc_Node0File() 80 for(int oper_type=0; oper_type<num_te_types(); oper_type++) in ~R12IntsAcc_Node0File() 208 … distsize_t moffset = (distsize_t)local_ij_index*blksize_memgrp*num_te_types() + mem->offset(proc); in store_memorygrp() 209 for(int te_type=0; te_type < num_te_types(); te_type++) { in store_memorygrp() 223 … data = (double *) ((size_t)mem->localdata() + blksize_memgrp*num_te_types()*local_ij_index); in store_memorygrp() 224 for(int te_type=0; te_type < num_te_types(); te_type++) { in store_memorygrp()
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H A D | transform_12inds.cc | 140 const int num_te_types = tform_->num_te_types(); in run() local 151 …double **rsiq_ints = new double*[num_te_types]; // quarter-transformed integrals for each RS p… in run() 152 for(int te_type=0;te_type<num_te_types;te_type++) { in run() 185 for(int te_type=0;te_type<num_te_types;te_type++) { in run() 219 for(int te_type=0;te_type<num_te_types;te_type++) in run() 253 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 365 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 406 const size_t ijrs_start = (size_t)(num_te_types*ij_index + te_type) * memgrp_blksize; in run() 431 for(int te_type=0; te_type<num_te_types; te_type++) { in run()
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H A D | transform_123inds.cc | 148 const int num_te_types = tform_->num_te_types(); in run() local 160 …double **rsiq_ints = new double*[num_te_types]; // quarter-transformed integrals for each RS p… in run() 161 …double **rsix_ints = new double*[num_te_types]; // 2 quarter-transformed integrals for each RS… in run() 162 for(int te_type=0;te_type<num_te_types;te_type++) { in run() 200 for(int te_type=0;te_type<num_te_types;te_type++) { in run() 238 for(int te_type=0;te_type<num_te_types;te_type++) in run() 272 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 390 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 452 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 463 const size_t ijsx_start = (size_t)(num_te_types*ij_index + te_type) * memgrp_blksize; in run() [all …]
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H A D | transform_13inds.cc | 140 const int num_te_types = tform_->num_te_types(); in run() local 152 …double **rsiq_ints = new double*[num_te_types]; // quarter-transformed integrals for each RS p… in run() 153 for(int te_type=0;te_type<num_te_types;te_type++) { in run() 190 for(int te_type=0;te_type<num_te_types;te_type++) { in run() 226 for(int te_type=0;te_type<num_te_types;te_type++) in run() 260 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 368 for(int te_type=0; te_type<num_te_types; te_type++) { in run() 379 const size_t ijsq_start = (size_t)(num_te_types*ij_index + te_type) * memgrp_blksize; in run() 476 for(int te_type=0; te_type<num_te_types; te_type++) { in run()
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H A D | r12ia_memgrp.cc | 47 R12IntsAcc_MemoryGrp::R12IntsAcc_MemoryGrp(Ref<MemoryGrp>& mem, int num_te_types, int ni, int nj, i… in R12IntsAcc_MemoryGrp() argument 48 R12IntsAcc(num_te_types, ni, nj, nx, ny), blksize_memgrp_(blksize_) in R12IntsAcc_MemoryGrp() 69 for(int oper_type=0; oper_type<num_te_types(); oper_type++) in ~R12IntsAcc_MemoryGrp() 104 pairblk_[ij].offset_ = (distsize_t)local_ij_index*blksize_memgrp_*num_te_types() + in init() 138 blksize_memgrp_*num_te_types()*local_ij_index); in store_memorygrp()
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H A D | dualbasis_mp2.cc | 60 const int num_te_types = 1; in compute_dualEmp2_() local 77 ipjq_tform->set_num_te_types(num_te_types); in compute_dualEmp2_() 80 if (num_te_types != ijpq_acc->num_te_types()) in compute_dualEmp2_() 181 const int num_te_types = 1; in compute_dualEmp1_() local
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H A D | r12ia_mpiiofile.cc | 72 for(int oper_type=0; oper_type<num_te_types(); oper_type++) in ~R12IntsAcc_MPIIOFile() 94 nints_per_block_ = nxy_*num_te_types(); in init() 208 …PIIOFile_Ind::R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char* filename, int num_te_types, in R12IntsAcc_MPIIOFile_Ind() argument 210 R12IntsAcc_MPIIOFile(mem,filename,num_te_types,ni,nj,nx,ny) in R12IntsAcc_MPIIOFile_Ind() 268 …double *data = (double *) ((size_t)mem->localdata() + blksize_memgrp*num_te_types()*local_ij_index… in store_memorygrp() 269 for(int te_type=0; te_type < num_te_types(); te_type++) { in store_memorygrp()
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H A D | transform_tbint.cc | 124 TwoBodyMOIntsTransform::set_num_te_types(const int num_te_types) in set_num_te_types() argument 127 if (num_te_types < 1 || num_te_types > TwoBodyInt::num_tbint_types) in set_num_te_types() 129 num_te_types_ = num_te_types; in set_num_te_types() 174 TwoBodyMOIntsTransform::num_te_types() const { return num_te_types_; } in num_te_types() function in TwoBodyMOIntsTransform
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H A D | r12ia_mpiiofile.h | 78 R12IntsAcc_MPIIOFile(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, 120 R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
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H A D | r12ia.h | 93 R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny); 103 int num_te_types() const { return num_te_types_; }; in num_te_types() function
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H A D | gbc_contribs.cc | 71 const int num_te_types = 2; in compute_B_gbc_1_() local 104 imjA_tform->set_num_te_types(num_te_types); in compute_B_gbc_1_() 111 iMfjA_tform->set_num_te_types(num_te_types); in compute_B_gbc_1_() 224 iMfja_tform->set_num_te_types(num_te_types); in compute_B_gbc_1_() 354 const int num_te_types = 2; // only integrals of r_{12} are needed in compute_B_gbc_2_() local 396 imjA_tform->set_num_te_types(num_te_types); in compute_B_gbc_2_() 403 kmlfA_tform->set_num_te_types(num_te_types); in compute_B_gbc_2_() 410 lfmkA_tform->set_num_te_types(num_te_types); in compute_B_gbc_2_() 513 kplfq_tform->set_num_te_types(num_te_types); in compute_B_gbc_2_()
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H A D | r12ia.cc | 48 R12IntsAcc::R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny) : in R12IntsAcc() argument 49 num_te_types_(num_te_types), ni_(ni), nj_(nj), nx_(nx), ny_(ny) in R12IntsAcc()
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H A D | transform_ijxy.cc | 184 int num_te_types = iacc->num_te_types(); in check_int_symm() local 208 for(int t=0; t<num_te_types; t++) { in check_int_symm()
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H A D | transform_ikjy.cc | 185 int num_te_types = iacc->num_te_types(); in check_int_symm() local 209 for(int t=0; t<num_te_types; t++) { in check_int_symm()
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H A D | transform_ixjy.cc | 192 int num_te_types = iacc->num_te_types(); in check_int_symm() local 216 for(int t=0; t<num_te_types; t++) { in check_int_symm()
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H A D | exchange.cc | 58 const int num_te_types = 1; in exchange_() local 75 mxny_tform->set_num_te_types(num_te_types); in exchange_()
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H A D | coulomb.cc | 58 const int num_te_types = 1; in coulomb_() local 75 mnxy_tform->set_num_te_types(num_te_types); in coulomb_()
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H A D | transform_tbint.h | 173 int num_te_types() const; 184 void set_num_te_types(const int num_te_types);
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H A D | compute_a_gebc_abs1.cc | 63 const int num_te_types = 4; in abs1_contrib_to_VXB_gebc_() local 80 ikjy_tform->set_num_te_types(num_te_types); in abs1_contrib_to_VXB_gebc_() 83 if (num_te_types != ijky_acc->num_te_types()) in abs1_contrib_to_VXB_gebc_()
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H A D | compute_a_gebc.cc | 67 const int num_te_types = 3; in obs_contrib_to_VXB_gebc_vbseqobs_() local 83 ipjq_tform->set_num_te_types(num_te_types); in obs_contrib_to_VXB_gebc_vbseqobs_() 86 if (num_te_types != ipjq_acc->num_te_types()) in obs_contrib_to_VXB_gebc_vbseqobs_()
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H A D | compute_vxb_a_symm.cc | 64 const int num_te_types = 3; in contrib_to_VXB_a_symm_() local 79 if (num_te_types != ijpq_acc->num_te_types()) in contrib_to_VXB_a_symm_()
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H A D | r12ia_node0file.h | 77 … R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int ni, int nj,
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H A D | r12ia_memgrp.h | 69 R12IntsAcc_MemoryGrp(Ref<MemoryGrp>&, int num_te_types, int ni, int nj, int nx, int ny);
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H A D | compute_vxb_a_asymm.cc | 64 const int num_te_types = 4; in contrib_to_VXB_a_asymm_() local 79 if (num_te_types != ijky_acc->num_te_types()) in contrib_to_VXB_a_asymm_()
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H A D | ebc_contribs.cc | 341 const int num_te_types = 2; in compute_A_simple_() local 379 iajBf_tform->set_num_te_types(num_te_types); in compute_A_simple_()
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