129
139
1 call errquit('tce_init: failed to read nocc',0,RTDB_ERR)
130
140
if (.not.rtdb_get(rtdb,'dft:mult',mt_int,1,mult))
131
141
1 call errquit('tce_init: failed to read mult',0,RTDB_ERR)
144
write(6,*)'ipol= ',ipol
132
148
if (ipol.eq.1) then
133
149
restricted = .true.
135
151
restricted = .false.
155
write(6,*)'restricter= ',restricted
156
write(6,*)'ROHF= ',rohf
137
160
else if (reference.eq.1) then
138
161
if (.not.rtdb_get(rtdb,'scf:nclosed',mt_int,1,nclosed))
139
162
1 call errquit('tce_init: failed to read nclosed',0,RTDB_ERR)
185
if(.not.rtdb_get(rtdb,'tce:mrcc',mt_int,1,imrcc)) imrcc = 0
186
if(imrcc .eq. 1) then
187
if (hftype.eq.'UHF') then
189
+ 'tce_init: tce mrcc works only with rhf and rohf',0,CALC_ERR)
192
c write(LuOut,'(A,I10,A,I10,A,I10,A,I10)') "Bnocc(1) ",nocc(1),
193
c + " nocc(2) ",nocc(2)," mult ",mult," nopen ",nopen
195
if(nodezero) write(LuOut,"('WARNING!!!!!!!!',
196
1 ' ROHF FOR MRCC CODE. OCC HAS BEEN CHANGED.')")
197
c nocc(1) = nclosed+(nopen/2)
200
nocc(1) = nclosed + nopen
203
ckbn Check whether number of electrons is even
204
if( mod((nocc(1) + nocc(2)),2) .ne. 0)
206
+ ('tce_init: Current tce mrcc works only with even number of e'
210
write(LuOut,'(A,A,I10,A,I10,A,I10,A,I10)')
212
+ " nocc(1) ",nocc(1),
213
+ " nocc(2) ",nocc(2)," mult ",mult," nopen ",nopen
219
c + write(LuOut,*)"nocc ",nocc(1),nocc(2),mult,restricted,ipol,rohf
220
call util_flush(LuOut)
1158
1221
2 (module.ne.'umbpt4'))
1159
1222
3 call errquit('tce_init: umbpt/umbpt4 module overridden',0,
1226
else if (model.eq.'bwccsd') then
1228
1 'State Specific Multireference Brillouin-Wigner CCSD theory'
1229
else if (model.eq.'mkccsd') then
1230
ctype='State Specific Multireference Mukherjee''s CCSD theory'
1162
1233
call errquit('tce_init: unknown theory',0,CAPMIS_ERR)