Home
last modified time | relevance | path

Searched refs:k_t2 (Results 1 – 25 of 52) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/
H A Dtddft_patch.F23 integer m,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
44 call ga_get(g_a,anlo,anhi,l,l,dbl_mb(k_t2),adim)
45 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
58 if (.not.ma_push_get(mt_dbl,bdim,'Temp',l_t2,k_t2))
61 call ga_get(g_b,bnlo,bnhi,l,l,dbl_mb(k_t2),bdim)
62 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
101 integer n,chi,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
114 if (.not.ma_push_get(mt_dbl,bdim*m,'Temp2',l_t2,k_t2))
117 call ga_get(g_b,bnlo,bnhi,l,l+m-1,dbl_mb(k_t2),bdim)
118 call tga_add_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim,m)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_guess_t2.F28 integer l_t2,k_t2
63 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
67 call get_hash_block(d_mo2e,dbl_mb(k_t2),size,
71 call get_hash_block_i(d_mo2e,dbl_mb(k_t2),size,
82 dbl_mb(k_t2+i-1) = dbl_mb(k_t2+i-1)
92 1 call ma_print_compact(dbl_mb(k_t2),size,1,'t2')
93 call put_hash_block(d_t2,dbl_mb(k_t2),size,
140 integer l_t2,k_t2
166 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
175 dbl_mb(k_t2+i-1) = 0.0d0
[all …]
H A Dtce_mbpt2.F23 integer l_t2,k_t2
91 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
93 call get_hash_block(d_t2,dbl_mb(k_t2),size,
96 mbpt2 = ddot(size,dbl_mb(k_t2),1,dbl_mb(k_v2),1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/
H A Dtddft_patch.F23 integer m,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
44 call ga_get(g_a,anlo,anhi,l,l,dbl_mb(k_t2),adim)
45 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
58 if (.not.ma_push_get(mt_dbl,bdim,'Temp',l_t2,k_t2))
61 call ga_get(g_b,bnlo,bnhi,l,l,dbl_mb(k_t2),bdim)
62 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
101 integer n,chi,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
114 if (.not.ma_push_get(mt_dbl,bdim*m,'Temp2',l_t2,k_t2))
117 call ga_get(g_b,bnlo,bnhi,l,l+m-1,dbl_mb(k_t2),bdim)
118 call tga_add_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim,m)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_guess_t2.F28 integer l_t2,k_t2
63 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
67 call get_hash_block(d_mo2e,dbl_mb(k_t2),size,
71 call get_hash_block_i(d_mo2e,dbl_mb(k_t2),size,
82 dbl_mb(k_t2+i-1) = dbl_mb(k_t2+i-1)
92 1 call ma_print_compact(dbl_mb(k_t2),size,1,'t2')
93 call put_hash_block(d_t2,dbl_mb(k_t2),size,
140 integer l_t2,k_t2
166 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
175 dbl_mb(k_t2+i-1) = 0.0d0
[all …]
H A Dtce_mbpt2.F23 integer l_t2,k_t2
89 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
91 call get_hash_block(d_t2,dbl_mb(k_t2),size,
94 mbpt2 = ddot(size,dbl_mb(k_t2),1,dbl_mb(k_v2),1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_dot.F31 integer l_t2, k_t2 !< Memory handle for temporary matrix local
43 if (.not.ma_push_get(MT_DBL,nbf*nbf,"T2",l_t2,k_t2))
50 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
53 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
58 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
61 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
H A Dwfn1_nxt2_energy_gradient.F71 integer l_t2, k_t2 !< Scratch matrix
125 if (.not.ma_push_get(MT_DBL,nbf*nbf,'T2',l_t2,k_t2))
198 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2))
208 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2),
H A Dwfn1_nxt2_hf_fock.F67 integer l_t2, k_t2 !< Scratch matrix
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_dot.F31 integer l_t2, k_t2 !< Memory handle for temporary matrix
43 if (.not.ma_push_get(MT_DBL,nbf*nbf,"T2",l_t2,k_t2))
50 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
53 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
58 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
61 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
H A Dwfn1_nxt2_energy_gradient.F71 integer l_t2, k_t2 !< Scratch matrix
125 if (.not.ma_push_get(MT_DBL,nbf*nbf,'T2',l_t2,k_t2))
198 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2))
208 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2),
H A Dwfn1_nxt2_hf_fock.F67 integer l_t2, k_t2 !< Scratch matrix
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis/
H A Dt2_2_y2.F27 integer l_t2,k_t2
70 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
75 dbl_mb(k_t2+i-1)=0.0d0
82 call get_hash_block(d_t2,dbl_mb(k_t2),size,
92 dbl_mb(k_y2+ipos-1)=dbl_mb(k_t2+i-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis/
H A Dt2_2_y2.F27 integer l_t2,k_t2
70 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
75 dbl_mb(k_t2+i-1)=0.0d0
82 call get_hash_block(d_t2,dbl_mb(k_t2),size,
92 dbl_mb(k_y2+ipos-1)=dbl_mb(k_t2+i-1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/uccsdt/
H A Ddraftt2s.F9 & max_lenia, symkc, lenkc, l_t2, k_t2, symia,
51 if(.not.ma_push_get(mt_dbl,max_lenia,'t2',l_t2,k_t2))
93 call ga_get(g_t2,1,lenia,kc,kc,dbl_mb(k_t2),1)
146 ma = k_t2 + ov_off(a,symia,spini,spina)
171 mb = k_t2 + ov_off(b,symib,spini,spinb)
195 if(.not.ma_push_get(mt_dbl,max_lenke,'t2',l_t2,k_t2))
225 call ga_get(g_t2,1,lenke,ia,ia,dbl_mb(k_t2),1)
278 mc = k_t2 + ov_off(c,symmc,spinm,spinc)
370 mc = k_t2 + ov_off(c,symmc,spinm,spinc)
397 if(.not.ma_push_get(mt_dbl,max_lenje,'t2',l_t2,k_t2))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/uccsdt/
H A Ddraftt2s.F9 & max_lenia, symkc, lenkc, l_t2, k_t2, symia,
51 if(.not.ma_push_get(mt_dbl,max_lenia,'t2',l_t2,k_t2))
93 call ga_get(g_t2,1,lenia,kc,kc,dbl_mb(k_t2),1)
146 ma = k_t2 + ov_off(a,symia,spini,spina)
171 mb = k_t2 + ov_off(b,symib,spini,spinb)
195 if(.not.ma_push_get(mt_dbl,max_lenke,'t2',l_t2,k_t2))
225 call ga_get(g_t2,1,lenke,ia,ia,dbl_mb(k_t2),1)
278 mc = k_t2 + ov_off(c,symmc,spinm,spinc)
370 mc = k_t2 + ov_off(c,symmc,spinm,spinc)
397 if(.not.ma_push_get(mt_dbl,max_lenje,'t2',l_t2,k_t2))
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/
H A Dtce_jacobi_sub_t2.F26 integer l_t2,k_t2
84 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
86 call get_hash_block(d_t2,dbl_mb(k_t2),size,
111 1 denom,dbl_mb(k_t2+i-1),dbl_mb(k_r2+i-1)
141 1 -mrccshift*dbl_mb(k_t2+i-1))
150 1 -mrccshift*dbl_mb(k_t2+i-1))
H A Dtce_mrcc_jacobi_t2.F26 integer l_t2,k_t2
90 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
92 call get_hash_block(d_t2,dbl_mb(k_t2),size,
121 cit = dbl_mb(k_r2+i-1)-(mrccshift*dbl_mb(k_t2+i-1))
H A Dtce_mrcc_c1.F26 integer l_t2,k_t2 local
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/
H A Dtce_jacobi_sub_t2.F26 integer l_t2,k_t2
84 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
86 call get_hash_block(d_t2,dbl_mb(k_t2),size,
111 1 denom,dbl_mb(k_t2+i-1),dbl_mb(k_r2+i-1)
141 1 -mrccshift*dbl_mb(k_t2+i-1))
150 1 -mrccshift*dbl_mb(k_t2+i-1))
H A Dtce_mrcc_jacobi_t2.F26 integer l_t2,k_t2
90 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
92 call get_hash_block(d_t2,dbl_mb(k_t2),size,
121 cit = dbl_mb(k_r2+i-1)-(mrccshift*dbl_mb(k_t2+i-1))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd_t/
H A Dlr_ccsd_t.F528 integer l_t2,k_t2
551 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
554 call get_hash_block(d_t2,dbl_mb(k_t2),size,
572 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
577 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
591 call get_hash_block(d_t2,dbl_mb(k_t2),size,
609 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
614 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsd_t/
H A Dlr_ccsd_t.F528 integer l_t2,k_t2
551 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2))
554 call get_hash_block(d_t2,dbl_mb(k_t2),size,
572 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
577 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
591 call get_hash_block(d_t2,dbl_mb(k_t2),size,
609 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
614 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/lrh/
H A Dtce_loc_j2.F39 integer l_t2,k_t2
126 if (.not.ma_push_get(mt_dbl,tsize,'t2',l_t2,k_t2))
128 call get_hash_block(d_t2,dbl_mb(k_t2),tsize,
154 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1)
161 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/lrh/
H A Dtce_loc_j2.F39 integer l_t2,k_t2
126 if (.not.ma_push_get(mt_dbl,tsize,'t2',l_t2,k_t2))
128 call get_hash_block(d_t2,dbl_mb(k_t2),tsize,
154 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1)
161 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1)

123