221
225
call int_init(rtdb,1, basis)
223
if (util_print('kinetic',print_never)) then
224
write(6,*) "===================================="
225
write(6,*) "Begin kinetic 1-e integrals"
226
write(6,*) "===================================="
227
call print_1eints(basis, basis, 'kinetic', oskel)
228
write(6,*) "===================================="
229
write(6,*) "End kinetic 1-e integrals"
230
write(6,*) "===================================="
232
if (util_print('potential',print_never)) then
233
write(6,*) "===================================="
234
write(6,*) "Begin potential 1-e integrals"
235
write(6,*) "===================================="
236
call print_1eints(basis, basis, 'potential', oskel)
237
write(6,*) "===================================="
238
write(6,*) "End potential 1-e integrals"
239
write(6,*) "===================================="
241
if (util_print('overlap',print_never)) then
242
write(6,*) "===================================="
243
write(6,*) "Begin overlap 1-e integrals"
244
write(6,*) "===================================="
245
call print_1eints(basis, basis, 'overlap', oskel)
246
write(6,*) "===================================="
247
write(6,*) "End overlap 1-e integrals"
248
write(6,*) "===================================="
250
if (util_print('ao2eints',print_never)) then
251
write(6,*) "===================================="
252
write(6,*) "Begin all 2-e integrals"
253
write(6,*) "===================================="
254
call print_aoints(basis)
255
write(6,*) "===================================="
256
write(6,*) "End all 2-e integrals"
257
write(6,*) "===================================="
260
if (util_print('allaoints',print_never)) ! Debug
261
$ call print_aoints(basis)
227
call print_integrals(basis,oskel) ! print integrals, if requested
263
229
call schwarz_init(geom, basis)
264
230
if ((nbf*nbf*3*8)/ga_nnodes() .lt. 2000000) ! Cache 1e if < 2MB/node
265
231
$ call int_1e_cache_ga(basis, oskel)
287
253
if (ga_nodeid().eq.0 .and. oprint) write(6,712) util_wallsec()
288
254
712 format(/' Starting SCF solution at ',f9.1,'s'/)
258
if (.not.rtdb_get(rtdb, 'scf:frozemb', mt_log, 1, frozemb))
261
g_frozemb = ga_create_atom_blocked(geom, basis, 'rohf: frozemb')
262
call ga_zero(g_frozemb)
263
call scf_frozemb(rtdb, geom, basis, nbf, g_frozemb)
290
266
if (scftype .eq. 'UHF') then
291
267
converged = uhf(rtdb, energy)