src/basis/testbasis.F

26       integer rtdb, geom, basis, ngen,nprim, iang
70       basis = 0
71       if(.not.bas_create(basis,'xy basis')) then
75       basis = 0
76       if(.not.bas_create(basis,'wz basis')) then
80       basis = 0
81       if(.not.bas_create(basis,'ao basis')) then
87       status = bas_rtdb_load(rtdb,geom,basis,'ao basis')
88       status = bas_print(basis)
89       status = gbs_map_print(basis)
91       status = bas_continfo(basis,1,iang,nprim,ngen,sphcart)
101       status = bas_get_exponent(basis,1,exp)
102       status = bas_get_coeff(basis,1,coeff)
108       status = bas_ucontinfo(basis,1,type,nprim,ngen,sphcart)
118       status = bas_getu_exponent(basis,1,exp)
119       status = bas_getu_coeff(basis,1,coeff)
127       status = bas_setu_exponent(basis,1,exp,(nprim+1))
128       status = bas_setu_coeff(basis,1,coeff,(nprim*ngen)+1)
129       status = bas_setu_exponent(basis,1,exp,nprim)
130       status = bas_setu_coeff(basis,1,coeff,nprim*ngen)
133       status = bas_ucontinfo(basis,1,type,nprim,ngen,sphcart)
142       status = bas_getu_exponent(basis,1,exp)
143       status = bas_getu_coeff(basis,1,coeff)
153       if (.not. bas_add_ucnt(basis, 'H', 2, 3, 3, expnt_new,
156       if (.not. bas_print(basis)) write(LuOut,*) ' print ?'
161       if (.not. bas_add_ucnt(basis, 'Cl', 4, 2, 3, expnt_new,
164       if (.not. bas_print(basis)) write(LuOut,*) ' print ?'
171       status = bas_high_angular(basis,iang)
176       status = bas_name(basis,namename, nametrans)
177       write(LuOut,*)' handle         :  ',basis, status
186       status = bas_numbf(basis,nbf)
188         status = bas_bf2ce(basis,ibf,iat)
189         status = bas_bf2cn(basis,ibf,icont)
195       status = bas_geobas_build(basis)
196       write(LuOut,*)' basis handle ',basis
197       call bas_geomap_check(basis)
199       status = bas_nbf_cn_max(basis,nbf)
202       status = bas_nbf_ce_max(basis,nbf)
205       status = bas_ncoef_cn_max(basis,nbf)
208       status = bas_nprim_cn_max(basis,nbf)
231       integer basis, geom
243       basis = basisin + BASIS_HANDLE_OFFSET
252       write(LuOut,*)' ibs_cn2ucn ma handle :',ibs_cn2ucn(H_ibs,basis)
253       write(LuOut,*)' ibs_cn2ucn ma pointer:',ibs_cn2ucn(K_ibs,basis)
254       write(LuOut,*)' ibs_cn2ucn size      :',ibs_cn2ucn(SZ_ibs,basis)
256       write(LuOut,*)' ibs_cn2ce ma handle  :',ibs_cn2ce(H_ibs,basis)
257       write(LuOut,*)' ibs_cn2ce ma pointer :',ibs_cn2ce(K_ibs,basis)
258       write(LuOut,*)' ibs_cn2ce size       :',ibs_cn2ce(SZ_ibs,basis)
260       write(LuOut,*)' ibs_ce2uce ma handle :',ibs_ce2uce(H_ibs,basis)
261       write(LuOut,*)' ibs_ce2uce ma pointer:',ibs_ce2uce(K_ibs,basis)
262       write(LuOut,*)' ibs_ce2uce size      :',ibs_ce2uce(SZ_ibs,basis)
264       write(LuOut,*)' ibs_cn2bfr ma handle :',ibs_cn2bfr(H_ibs,basis)
265       write(LuOut,*)' ibs_cn2bfr ma pointer:',ibs_cn2bfr(K_ibs,basis)
266       write(LuOut,*)' ibs_cn2bfr size      :',ibs_cn2bfr(SZ_ibs,basis)
268       write(LuOut,*)' ibs_ce2cnr ma handle :',ibs_ce2cnr(H_ibs,basis)
269       write(LuOut,*)' ibs_ce2cnr ma pointer:',ibs_ce2cnr(K_ibs,basis)
270       write(LuOut,*)' ibs_ce2cnr size      :',ibs_ce2cnr(SZ_ibs,basis)
286         ucont = sf_ibs_cn2ucn(icont,basis)
287         ucont2 = int_mb(mb_ibs_cn2ucn(icont,basis))
298         cent_sf = sf_ibs_cn2ce(icont,basis)
299         cent_mb = int_mb(mb_ibs_cn2ce(icont,basis))
310         atom_sf = sf_ibs_ce2uce(inat,basis)
311         atom_mb = int_mb(mb_ibs_ce2uce(inat,basis))
323         bflo_sf = sf_ibs_cn2bfr(1,icont,basis)
324         bfhi_sf = sf_ibs_cn2bfr(2,icont,basis)
325         bflo_mb = int_mb(mb_ibs_cn2bfr(1,icont,basis))
326         bfhi_mb = int_mb(mb_ibs_cn2bfr(2,icont,basis))
339         cnlo_sf = sf_ibs_ce2cnr(1,inat,basis)
340         cnhi_sf = sf_ibs_ce2cnr(2,inat,basis)
341         cnlo_mb = int_mb(mb_ibs_ce2cnr(1,inat,basis))
342         cnhi_mb = int_mb(mb_ibs_ce2cnr(2,inat,basis))