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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A D	wfn1_l2.F	193 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 211 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf, 246 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 248 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc3,nbf, 250 call dgemm('N','N',nbf,nbf,nbf,2.0d0,ov,nbf, 260 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 268 call dgemm('N','N',nbf,nbf,nbf,2.0d0,ov,nbf, 286 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 304 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf, 339 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, [all …]
H A D	wfn1_engrad_ana.F	321 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,densa,1, 327 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,densb,1, 338 call dgemv('N',nbfnbf,nbfnbf,hfwght,0.0d0,erix,nbfnbf,densa,1, 342 call dgemv('N',nbfnbf,nbfnbf,hfwght,0.0d0,erix,nbfnbf,densb,1, 367 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,d_ofa,nbf,0.0d0, 382 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,r_noa(1,1,nst),nbf, 384 call dgemm('T','N',nbf,nbf,nbf,1.0d0,r_ofa(1,1,nst),nbf,d_ofa,nbf, 386 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,r_ofa(1,1,nst),nbf, 409 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,d_ofb,nbf,0.0d0, 424 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,r_nob(1,1,nst),nbf, [all …]
H A D	wfn1_nxt2_2el_n_C_ef.F	32 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The 2-electron 110 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 112 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 126 call dgemm('t','n',nbf,nbf,nbf,1.0d0,na,nbf,ta,nbf,0.0d0, 128 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,na,nbf,0.0d0, 135 call dgemm('t','n',nbf,nbf,nbf,1.0d0,nb,nbf,ta,nbf,0.0d0, 137 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,nb,nbf,0.0d0, 144 call dgemm('t','n',nbf,nbf,nbf,1.0d0,nb,nbf,tb,nbf,0.0d0, 146 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,nb,nbf,0.0d0, 153 call dgemm('t','n',nbf,nbf,nbf,1.0d0,na,nbf,tb,nbf,0.0d0, [all …]
H A D	wfn1_energy_num_doit.F	`440 call dfill(nbfnbfnbfnbf,0.0d0,eri,1) 441 call dfill(nbfnbfnbfnbf,0.0d0,erix,1) 803 call dgemm('t','n',nbf,nbf,nbf,1.0d0,r_u,nbf, 1424 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1429 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1434 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1439 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1444 call dgemm('n','t',nbf,nbf,nbf,1.0d0,m1,nbf, 1461 call dgemm('n','t',nbf,nbf,nbf,1.0d0,m1,nbf, 1478 call dgemm('n','t',nbf,nbf,nbf,1.0d0,m1,nbf, [all …]`
H A D	wfn1_2el.F	169 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 218 call dfill(nbfnbf,0.0d0,da,1) 219 call dfill(nbfnbf,0.0d0,db,1) 234 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 236 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 410 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 468 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 496 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 542 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 619 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbf*nbf,da,1, [all …]
H A D	wfn1_nxt2_step.F	57 lwork = max(nbfnbf,3nbf) 138 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_aocc()),nbf, 179 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_bocc()),nbf, 208 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_anat()),nbf, 238 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_bnat()),nbf, 315 lwork = max(nbfnbf,3nbf) 351 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_aocc()),nbf, 358 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_bocc()),nbf, 365 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_anat()),nbf, 370 call dgemm('t','n',nbf,nbf,nbf,1.0d0,dbl_mb(k_exp),nbf, [all …]
H A D	wfn1_l1.F	`139 call dgemm('T','N',nbf,nbf,nbf,-1.0d0,dc3,nbf, 140 + ov,nbf,0.0d0,dc1,nbf) 141 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf,dc3,nbf, 166 call dgemm('N','N',nbf,nbf,nbf,-2.0d0,ov,nbf, 167 + dc3,nbf,0.0d0,dc2,nbf) 185 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc2,nbf, 197 call dgemm('T','N',nbf,nbf,nbf,-1.0d0,dc3,nbf, 198 + ov,nbf,0.0d0,dc1,nbf) 199 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf,dc3,nbf, 221 call dgemm('N','N',nbf,nbf,nbf,-2.0d0,ov,nbf, [all …]`
H A D	wfn1_nxt2_2el_n_X_ef.F	95 double precision erix(nbf,nbf,nbf,nbf) !< [Input] The 2-electron 139 double precision t4(nbf,nbf,nbf,nbf) !< [Scratch] Derivative 176 call dfill(nbfnbf,0.0d0,da,1) 177 call dfill(nbfnbf,0.0d0,db,1) 192 call dgemv('N',nbfnbf,nbfnbf,1.0d0,erix,nbfnbf,da,1, 194 call dgemv('N',nbfnbf,nbfnbf,1.0d0,erix,nbfnbf,db,1, 243 call dgemm('t','n',nbf,nbf,nbf,1.0d0,na,nbf,ta,nbf,0.0d0,t1,nbf) 244 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,na,nbf,0.0d0,t2,nbf) 251 call daxpy(nbf*nbf,-1.0d0,t2,1,fa,1) 253 call dgemm('t','n',nbf,nbf,nbf,1.0d0,nb,nbf,tb,nbf,0.0d0,t1,nbf) [all …]
H A D	wfn1_linesearch.F	53 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The Coulomb 179 call dgemm('n','n',nbf,nbf,nbf,1.0d0,r_noa(1,1,ist),nbf,rnoa,nbf, 181 call dgemm('n','n',nbf,nbf,nbf,1.0d0,r_nob(1,1,ist),nbf,rnob,nbf, 185 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnoa,nbf, 190 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf,rofa,nbf,0.0d0, 194 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnob,nbf, 199 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf,rofb,nbf,0.0d0, 253 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnoa,nbf, 258 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf,rofa,nbf,0.0d0, 262 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnob,nbf, [all …]
H A D	wfn1_nxt2_canon_occ.F	30 double precision statein(8nbfnbf+2nbf) !< [Input] The initial state 33 double precision stateout(8nbfnbf+2nbf) !< [Input] The final state 59 lwork = max(nbfnbf,3nbf) 423 call dsyev('v','u',nbf,dbl_mb(k_exp),nbf,dbl_mb(k_m1+nbf), 501 double precision stateout(8nbfnbf+2nbf) !< [Input] The final state 527 lwork = max(nbfnbf,3*nbf) 616 call dgemm('n','n',nbf,nbf,nbf,1.0d0,dbl_mb(k_m2),nbf, 677 call dsyev('v','u',nbf,dbl_mb(k_exp),nbf,dbl_mb(k_m1+nbf), 683 call dgemm('n','n',nbf,nbf,nbf,1.0d0,dbl_mb(k_m2),nbf, 698 call hess_hssout(stateout(wfn1_nxt_aocc()),nbf,nbf,nbf) [all …]
H A D	wfn1_2el_orb_self.F	`53 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 93 call dfill(nbfnbf,0.0d0,da,1) 106 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 111 Ea(ir) = Ea(ir) - ddot(nbfnbf,da,1,d_fa,1) 121 call dfill(nbfnbf,0.0d0,db,1) 134 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 178 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 218 call dfill(nbfnbf,0.0d0,da,1) 231 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 244 call dfill(nbfnbf,0.0d0,db,1) [all …]`
H A D	wfn1_2el_orb.F	`52 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 102 call dfill(nbfnbf,0.0d0,da,1) 103 call dfill(nbfnbf,0.0d0,db,1) 118 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 120 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 130 call dfill(nbfnbf,0.0d0,da,1) 182 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 232 call dfill(nbfnbf,0.0d0,da,1) 233 call dfill(nbfnbf,0.0d0,db,1) 248 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A D	wfn1_l2.F	193 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 211 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf, 246 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 248 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc3,nbf, 250 call dgemm('N','N',nbf,nbf,nbf,2.0d0,ov,nbf, 260 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 268 call dgemm('N','N',nbf,nbf,nbf,2.0d0,ov,nbf, 286 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, 304 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf, 339 call dgemm('N','N',nbf,nbf,nbf,1.0d0,ov,nbf, [all …]
H A D	wfn1_engrad_ana.F	321 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,densa,1, 327 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,densb,1, 338 call dgemv('N',nbfnbf,nbfnbf,hfwght,0.0d0,erix,nbfnbf,densa,1, 342 call dgemv('N',nbfnbf,nbfnbf,hfwght,0.0d0,erix,nbfnbf,densb,1, 367 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,d_ofa,nbf,0.0d0, 382 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,r_noa(1,1,nst),nbf, 384 call dgemm('T','N',nbf,nbf,nbf,1.0d0,r_ofa(1,1,nst),nbf,d_ofa,nbf, 386 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,r_ofa(1,1,nst),nbf, 409 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,d_ofb,nbf,0.0d0, 424 call dgemm('N','N',nbf,nbf,nbf,1.0d0,tfock,nbf,r_nob(1,1,nst),nbf, [all …]
H A D	wfn1_nxt2_2el_n_C_ef.F	32 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The 2-electron 110 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 112 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 126 call dgemm('t','n',nbf,nbf,nbf,1.0d0,na,nbf,ta,nbf,0.0d0, 128 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,na,nbf,0.0d0, 135 call dgemm('t','n',nbf,nbf,nbf,1.0d0,nb,nbf,ta,nbf,0.0d0, 137 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,nb,nbf,0.0d0, 144 call dgemm('t','n',nbf,nbf,nbf,1.0d0,nb,nbf,tb,nbf,0.0d0, 146 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,nb,nbf,0.0d0, 153 call dgemm('t','n',nbf,nbf,nbf,1.0d0,na,nbf,tb,nbf,0.0d0, [all …]
H A D	wfn1_energy_num_doit.F	`440 call dfill(nbfnbfnbfnbf,0.0d0,eri,1) 441 call dfill(nbfnbfnbfnbf,0.0d0,erix,1) 803 call dgemm('t','n',nbf,nbf,nbf,1.0d0,r_u,nbf, 1424 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1429 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1434 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1439 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf, 1444 call dgemm('n','t',nbf,nbf,nbf,1.0d0,m1,nbf, 1461 call dgemm('n','t',nbf,nbf,nbf,1.0d0,m1,nbf, 1478 call dgemm('n','t',nbf,nbf,nbf,1.0d0,m1,nbf, [all …]`
H A D	wfn1_2el.F	169 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 218 call dfill(nbfnbf,0.0d0,da,1) 219 call dfill(nbfnbf,0.0d0,db,1) 234 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 236 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 410 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 468 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 496 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 542 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 619 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbf*nbf,da,1, [all …]
H A D	wfn1_nxt2_step.F	57 lwork = max(nbfnbf,3nbf) 138 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_aocc()),nbf, 179 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_bocc()),nbf, 208 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_anat()),nbf, 238 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_bnat()),nbf, 315 lwork = max(nbfnbf,3nbf) 351 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_aocc()),nbf, 358 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_bocc()),nbf, 365 call dgemm('n','n',nbf,nbf,nbf,1.0d0,statein(wfn1_nxt_anat()),nbf, 370 call dgemm('t','n',nbf,nbf,nbf,1.0d0,dbl_mb(k_exp),nbf, [all …]
H A D	wfn1_l1.F	`139 call dgemm('T','N',nbf,nbf,nbf,-1.0d0,dc3,nbf, 140 + ov,nbf,0.0d0,dc1,nbf) 141 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf,dc3,nbf, 166 call dgemm('N','N',nbf,nbf,nbf,-2.0d0,ov,nbf, 167 + dc3,nbf,0.0d0,dc2,nbf) 185 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc2,nbf, 197 call dgemm('T','N',nbf,nbf,nbf,-1.0d0,dc3,nbf, 198 + ov,nbf,0.0d0,dc1,nbf) 199 call dgemm('N','N',nbf,nbf,nbf,1.0d0,dc1,nbf,dc3,nbf, 221 call dgemm('N','N',nbf,nbf,nbf,-2.0d0,ov,nbf, [all …]`
H A D	wfn1_nxt2_2el_n_X_ef.F	95 double precision erix(nbf,nbf,nbf,nbf) !< [Input] The 2-electron 139 double precision t4(nbf,nbf,nbf,nbf) !< [Scratch] Derivative 176 call dfill(nbfnbf,0.0d0,da,1) 177 call dfill(nbfnbf,0.0d0,db,1) 192 call dgemv('N',nbfnbf,nbfnbf,1.0d0,erix,nbfnbf,da,1, 194 call dgemv('N',nbfnbf,nbfnbf,1.0d0,erix,nbfnbf,db,1, 243 call dgemm('t','n',nbf,nbf,nbf,1.0d0,na,nbf,ta,nbf,0.0d0,t1,nbf) 244 call dgemm('n','n',nbf,nbf,nbf,1.0d0,t1,nbf,na,nbf,0.0d0,t2,nbf) 251 call daxpy(nbf*nbf,-1.0d0,t2,1,fa,1) 253 call dgemm('t','n',nbf,nbf,nbf,1.0d0,nb,nbf,tb,nbf,0.0d0,t1,nbf) [all …]
H A D	wfn1_linesearch.F	53 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The Coulomb 179 call dgemm('n','n',nbf,nbf,nbf,1.0d0,r_noa(1,1,ist),nbf,rnoa,nbf, 181 call dgemm('n','n',nbf,nbf,nbf,1.0d0,r_nob(1,1,ist),nbf,rnob,nbf, 185 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnoa,nbf, 190 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf,rofa,nbf,0.0d0, 194 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnob,nbf, 199 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf,rofb,nbf,0.0d0, 253 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnoa,nbf, 258 call dgemm('n','n',nbf,nbf,nbf,1.0d0,m1,nbf,rofa,nbf,0.0d0, 262 call dgemm('t','n',nbf,nbf,nbf,1.0d0,rnob,nbf, [all …]
H A D	wfn1_nxt2_canon_occ.F	30 double precision statein(8nbfnbf+2nbf) !< [Input] The initial state 33 double precision stateout(8nbfnbf+2nbf) !< [Input] The final state 59 lwork = max(nbfnbf,3nbf) 423 call dsyev('v','u',nbf,dbl_mb(k_exp),nbf,dbl_mb(k_m1+nbf), 501 double precision stateout(8nbfnbf+2nbf) !< [Input] The final state 527 lwork = max(nbfnbf,3*nbf) 616 call dgemm('n','n',nbf,nbf,nbf,1.0d0,dbl_mb(k_m2),nbf, 677 call dsyev('v','u',nbf,dbl_mb(k_exp),nbf,dbl_mb(k_m1+nbf), 683 call dgemm('n','n',nbf,nbf,nbf,1.0d0,dbl_mb(k_m2),nbf, 698 call hess_hssout(stateout(wfn1_nxt_aocc()),nbf,nbf,nbf) [all …]
H A D	wfn1_2el_orb_self.F	`53 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 93 call dfill(nbfnbf,0.0d0,da,1) 106 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 111 Ea(ir) = Ea(ir) - ddot(nbfnbf,da,1,d_fa,1) 121 call dfill(nbfnbf,0.0d0,db,1) 134 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,db,1, 178 double precision eri(nbf,nbf,nbf,nbf) !< [Input] The actual 218 call dfill(nbfnbf,0.0d0,da,1) 231 call dgemv('N',nbfnbf,nbfnbf,1.0d0,eri,nbfnbf,da,1, 244 call dfill(nbfnbf,0.0d0,db,1) [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/
H A D	dft_densmso.F	`45 call ga_dadd_patch( 1.d0, g_fock, 1, nbf, 1, nbf, 46 & 1.d0, g_fs,1, nbf, 1, nbf, 47 & g_fs,1, nbf, 1, nbf) 48 call ga_dadd_patch(1.d0, g_fock, 1, nbf, 1, nbf, 64 call ga_dadd_patch(1.d0, g_so(1), 1, nbf, 1, nbf, 148 call ga_copy_patch('n',g_a(1), 1, nbf, 1, nbf, 346 double precision vtmp(nbf,nbf) 347 integer a(2nbf,2nbf,2) 352 call dcopy(nbf*nbf,0d0,0,vtmp,1) 359 call daxpy(nbf,1d0,a(1+nbf,j+nbf,2),1,vtmp(1,j),1) [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/
H A D	dft_densmso.F	`45 call ga_dadd_patch( 1.d0, g_fock, 1, nbf, 1, nbf, 46 & 1.d0, g_fs,1, nbf, 1, nbf, 47 & g_fs,1, nbf, 1, nbf) 48 call ga_dadd_patch(1.d0, g_fock, 1, nbf, 1, nbf, 64 call ga_dadd_patch(1.d0, g_so(1), 1, nbf, 1, nbf, 148 call ga_copy_patch('n',g_a(1), 1, nbf, 1, nbf, 345 double precision vtmp(nbf,nbf) 346 integer a(2nbf,2nbf,2) 352 call dcopy(nbf*nbf,0d0,0,vtmp,1) 359 call daxpy(nbf,1d0,a(1+nbf,j+nbf,2),1,vtmp(1,j),1) [all …]`

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