| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/ |
| H A D | tce_mrcc_heff.F | 238 1 orbspin(2)+1)
240 1 orbspin(1)+1)
422 1 orbspin(3)+1)
637 if((orbspin(1).ne.orbspin(4)).or.
638 1 (orbspin(2).ne.orbspin(5)).or.
639 2 (orbspin(3).ne.orbspin(6))) then
649 1 ((orbindex(5).eq.orbindex(6)).and.(orbspin(5).eq.orbspin(6)))
885 if((orbspin(1).ne.orbspin(5)).or.
886 1 (orbspin(2).ne.orbspin(6)).or.
887 2 (orbspin(3).ne.orbspin(7)).or.
[all …]
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| H A D | tce_mrcc_c2_offset.F | 32 integer orbspin(4)
148 orbindex(1) = (1 - orbspin(1)+
150 orbindex(2) = (1 - orbspin(2)+
152 orbindex(3) = (1 - orbspin(3)+
154 orbindex(4) = (1 - orbspin(4)+
210 t = orbspin(1)
211 orbspin(1) = orbspin(2)
212 orbspin(2) = t
224 t = orbspin(3)
225 orbspin(3) = orbspin(4)
[all …]
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| H A D | tce_mrcc_print.F | 74 integer orbspin(2),orbindex(2) local
117 orbindex(1) = (1 - orbspin(1)+
119 orbindex(2) = (1 - orbspin(2)+
127 if(orbspin(1).eq.0) then
133 if(orbspin(2).eq.0) then
183 integer orbspin(4),orbindex(4) local
242 orbindex(1) = (1 - orbspin(1)+
250 if(orbspin(1).eq.0) then
256 if(orbspin(2).eq.0) then
262 if(orbspin(3).eq.0) then
[all …]
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| H A D | tce_mrcc_c1_offset.F | 34 integer orbspin(2)
130 orbspin(2) = int_mb(k_spinm(iref)+h6b-1)-1
131 orbspin(1) = int_mb(k_spinm(iref)+p5b-1)-1
141 orbindex(1) = (1 - orbspin(1)+
143 orbindex(2) = (1 - orbspin(2)+
147 orbindexnew(1) = moindexes(orbindex(1),orbspin(1)+1,iref)
148 orbindexnew(2) = moindexes(orbindex(2),orbspin(2)+1,iref)
164 pnew = orbinblck(orbindexnew(1),orbspin(1)+1,irefnew)
168 hoff = offsetinblck(orbindexnew(2),orbspin(2)+1,irefnew)
169 poff = offsetinblck(orbindexnew(1),orbspin(1)+1,irefnew)
[all …]
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| H A D | tce_mrcc_mo2e.F | 59 integer orbspin,orbindex local
222 orbspin = int_mb(k_spin+pb-1)-1
226 orbindex = moindexes(orbindex,orbspin+1,1)
227 newpb = orbinblck(orbindex,orbspin+1,1)
229 orbspin = int_mb(k_spin+qb-1)-1
233 orbindex = moindexes(orbindex,orbspin+1,1)
234 newqb = orbinblck(orbindex,orbspin+1,1)
236 orbspin = int_mb(k_spin+rb-1)-1
241 newrb = orbinblck(orbindex,orbspin+1,1)
243 orbspin = int_mb(k_spin+sb-1)-1
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/ |
| H A D | tce_mrcc_heff.F | 238 1 orbspin(2)+1)
240 1 orbspin(1)+1)
422 1 orbspin(3)+1)
637 if((orbspin(1).ne.orbspin(4)).or.
638 1 (orbspin(2).ne.orbspin(5)).or.
639 2 (orbspin(3).ne.orbspin(6))) then
649 1 ((orbindex(5).eq.orbindex(6)).and.(orbspin(5).eq.orbspin(6)))
885 if((orbspin(1).ne.orbspin(5)).or.
886 1 (orbspin(2).ne.orbspin(6)).or.
887 2 (orbspin(3).ne.orbspin(7)).or.
[all …]
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| H A D | tce_mrcc_c2_offset.F | 32 integer orbspin(4)
148 orbindex(1) = (1 - orbspin(1)+
150 orbindex(2) = (1 - orbspin(2)+
152 orbindex(3) = (1 - orbspin(3)+
154 orbindex(4) = (1 - orbspin(4)+
210 t = orbspin(1)
211 orbspin(1) = orbspin(2)
212 orbspin(2) = t
224 t = orbspin(3)
225 orbspin(3) = orbspin(4)
[all …]
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| H A D | tce_mrcc_print.F | 74 integer orbspin(2),orbindex(2) local
117 orbindex(1) = (1 - orbspin(1)+
119 orbindex(2) = (1 - orbspin(2)+
127 if(orbspin(1).eq.0) then
133 if(orbspin(2).eq.0) then
183 integer orbspin(4),orbindex(4) local
242 orbindex(1) = (1 - orbspin(1)+
250 if(orbspin(1).eq.0) then
256 if(orbspin(2).eq.0) then
262 if(orbspin(3).eq.0) then
[all …]
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| H A D | tce_mrcc_c1_offset.F | 34 integer orbspin(2)
130 orbspin(2) = int_mb(k_spinm(iref)+h6b-1)-1
131 orbspin(1) = int_mb(k_spinm(iref)+p5b-1)-1
141 orbindex(1) = (1 - orbspin(1)+
143 orbindex(2) = (1 - orbspin(2)+
147 orbindexnew(1) = moindexes(orbindex(1),orbspin(1)+1,iref)
148 orbindexnew(2) = moindexes(orbindex(2),orbspin(2)+1,iref)
164 pnew = orbinblck(orbindexnew(1),orbspin(1)+1,irefnew)
168 hoff = offsetinblck(orbindexnew(2),orbspin(2)+1,irefnew)
169 poff = offsetinblck(orbindexnew(1),orbspin(1)+1,irefnew)
[all …]
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| H A D | tce_mrcc_mo2e.F | 59 integer orbspin,orbindex
222 orbspin = int_mb(k_spin+pb-1)-1
226 orbindex = moindexes(orbindex,orbspin+1,1)
227 newpb = orbinblck(orbindex,orbspin+1,1)
229 orbspin = int_mb(k_spin+qb-1)-1
233 orbindex = moindexes(orbindex,orbspin+1,1)
234 newqb = orbinblck(orbindex,orbspin+1,1)
236 orbspin = int_mb(k_spin+rb-1)-1
241 newrb = orbinblck(orbindex,orbspin+1,1)
243 orbspin = int_mb(k_spin+sb-1)-1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/ccsd_t/ |
| H A D | tce_mrcc_ccsdpt_subg.F | 76 integer orbspin(6),orbindex(6),off(6),blck(6)
245 orbspin(1) = int_mb(k_spin+t_p4b-1)-1
246 orbspin(2) = int_mb(k_spin+t_p5b-1)-1
247 orbspin(3) = int_mb(k_spin+t_p6b-1)-1
248 orbspin(4) = int_mb(k_spin+t_h1b-1)-1
273 if(isactive(orbindex(1),orbspin(1)+1).and.
274 1 isactive(orbindex(2),orbspin(2)+1) .and.
275 2 isactive(orbindex(3),orbspin(3)+1) .and.
276 3 isactive(orbindex(4),orbspin(4)+1) .and.
277 4 isactive(orbindex(5),orbspin(5)+1) .and.
[all …]
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| H A D | tce_mrcc_ccsdpt.F | 76 integer orbspin(6),orbindex(6),off(6),blck(6)
201 orbspin(1) = int_mb(k_spin+t_p4b-1)-1
202 orbspin(2) = int_mb(k_spin+t_p5b-1)-1
203 orbspin(3) = int_mb(k_spin+t_p6b-1)-1
204 orbspin(4) = int_mb(k_spin+t_h1b-1)-1
205 orbspin(5) = int_mb(k_spin+t_h2b-1)-1
206 orbspin(6) = int_mb(k_spin+t_h3b-1)-1
208 orbindex(1) = (1-orbspin(1)+int_mb(k_mo_indexm(iref)+
210 orbindex(2) = (1-orbspin(2)+int_mb(k_mo_indexm(iref)+
222 blck(j) = orbinblck(orbindex(j),orbspin(j)+1,1)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/ccsd_t/ |
| H A D | tce_mrcc_ccsdpt_subg.F | 76 integer orbspin(6),orbindex(6),off(6),blck(6)
245 orbspin(1) = int_mb(k_spin+t_p4b-1)-1
246 orbspin(2) = int_mb(k_spin+t_p5b-1)-1
247 orbspin(3) = int_mb(k_spin+t_p6b-1)-1
248 orbspin(4) = int_mb(k_spin+t_h1b-1)-1
273 if(isactive(orbindex(1),orbspin(1)+1).and.
274 1 isactive(orbindex(2),orbspin(2)+1) .and.
275 2 isactive(orbindex(3),orbspin(3)+1) .and.
276 3 isactive(orbindex(4),orbspin(4)+1) .and.
277 4 isactive(orbindex(5),orbspin(5)+1) .and.
[all …]
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| H A D | tce_mrcc_ccsdpt.F | 76 integer orbspin(6),orbindex(6),off(6),blck(6)
201 orbspin(1) = int_mb(k_spin+t_p4b-1)-1
202 orbspin(2) = int_mb(k_spin+t_p5b-1)-1
203 orbspin(3) = int_mb(k_spin+t_p6b-1)-1
204 orbspin(4) = int_mb(k_spin+t_h1b-1)-1
205 orbspin(5) = int_mb(k_spin+t_h2b-1)-1
206 orbspin(6) = int_mb(k_spin+t_h3b-1)-1
208 orbindex(1) = (1-orbspin(1)+int_mb(k_mo_indexm(iref)+
210 orbindex(2) = (1-orbspin(2)+int_mb(k_mo_indexm(iref)+
222 blck(j) = orbinblck(orbindex(j),orbspin(j)+1,1)
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/ |
| H A D | gcisd.py | 161 norb = len(orbspin)
173 orbspin = orbspin[~frozen_mask]
174 nmo = len(orbspin)
185 norb = len(orbspin)
405 orbspin = orbspin[self.get_frozen_mask()]
407 return from_ucisdvec(civec, nocc, orbspin=orbspin)
415 orbspin = orbspin[self.get_frozen_mask()]
422 orbspin = orbspin[self.get_frozen_mask()]
429 orbspin = orbspin[self.get_frozen_mask()]
465 eri[eris.orbspin[:,None]!=eris.orbspin,:,:] = 0
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
| H A D | addons.py | 19 def spatial2spin(tx, orbspin=None): argument
25 return spatial2spin((tx,tx), orbspin)
38 if orbspin is None:
40 orbspin[1::2] = 1
44 idxoa = numpy.where(orbspin[:nocc] == 0)[0]
45 idxob = numpy.where(orbspin[:nocc] == 1)[0]
46 idxva = numpy.where(orbspin[nocc:] == 0)[0]
47 idxvb = numpy.where(orbspin[nocc:] == 1)[0]
53 t1 = lib.tag_array(t1, orbspin=orbspin)
76 t2 = lib.tag_array(t2, orbspin=orbspin)
[all …]
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| H A D | gccsd.py | 111 return spatial2spin(t1, orbspin), spatial2spin(t2, orbspin)
165 self.t1 = lib.tag_array(self.t1, orbspin=eris.orbspin)
166 self.t2 = lib.tag_array(self.t2, orbspin=eris.orbspin)
279 orbspin = orbspin[self.get_frozen_mask()]
286 orbspin = orbspin[self.get_frozen_mask()]
336 self.orbspin = mo_coeff.orbspin[mo_idx]
342 self.orbspin = orbspin[mo_idx]
373 orbspin = eris.orbspin
384 sym_forbid = (orbspin[:,None] != orbspin).ravel()
417 orbspin = eris.orbspin
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
| H A D | test_uccsd_lambda.py | 51 orbspin = eri1.orbspin
75 t1 = addons.spin2spatial(t1r, orbspin)
76 t2 = addons.spin2spatial(t2r, orbspin)
77 l1 = addons.spin2spatial(l1r, orbspin)
189 orbspin[1::2] = 1
190 orbspin[nocc-1] = 0
191 orbspin[nocc ] = 1
193 idxa = numpy.where(orbspin == 0)[0]
194 idxb = numpy.where(orbspin == 1)[0]
209 mo_e[orbspin==0] = mf.mo_energy[0]
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/ |
| H A D | test_gcisd.py | 268 eri[eris.orbspin[:,None]!=eris.orbspin,:,:] = 0
269 eri[:,:,eris.orbspin[:,None]!=eris.orbspin] = 0
271 h1e[eris.orbspin[:,None]!=eris.orbspin] = 0
354 mf.mo_coeff = lib.tag_array(numpy.eye(nmo) + 0j, orbspin=orbspin)
405 orbspin = mf.mo_coeff.orbspin
406 sym_forbid = (orbspin[:,None] != orbspin)
475 orbspin = mf.mo_coeff.orbspin
476 sym_forbid = (orbspin[:,None] != orbspin)
513 orbspin = mf.mo_coeff.orbspin
566 myci1.mo_coeff = lib.tag_array(numpy.eye(norb), orbspin=orbspin)
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
| H A D | gmp2.py | 247 self.orbspin = mo_coeff.orbspin[mo_idx]
253 self.orbspin = orbspin[mo_idx]
254 mo_coeff = lib.tag_array(mo_coeff, orbspin=self.orbspin)
276 orbspin = eris.orbspin
282 orbo = lib.tag_array(orbo, orbspin=orbspin[:nocc])
283 orbv = lib.tag_array(orbv, orbspin=orbspin[nocc:])
301 sym_forbid = (orbspin[:nocc,None] != orbspin[nocc:])
322 orbspin = eris.orbspin
362 sym_forbid = orbspin[:nocc,None] != orbspin[nocc:]
406 orbspin = mf.mo_coeff.orbspin variable
[all …]
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| H A D | dfgmp2.py | 54 orbspin = eris.orbspin
56 if orbspin is None:
63 if orbspin is None:
66 if orbspin is not None:
67 sym_forbid = (orbspin[:nocc,None] != orbspin[nocc:]).flatten()
73 if orbspin is None:
87 def loop_ao2mo(self, mo_coeff, nocc, orbspin): argument
90 if orbspin is None:
101 if orbspin is None:
121 if orbspin is None:
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
| H A D | kccsd.py | 259 t1 = lib.tag_array(t1, orbspin=orbspin)
286 t2 = lib.tag_array(t2, orbspin=orbspin)
397 self.t1 = lib.tag_array(self.t1, orbspin=eris.orbspin)
398 self.t2 = lib.tag_array(self.t2, orbspin=eris.orbspin)
439 orbspin = [self.mo_coeff[k].orbspin[idx]
451 orbspin = [self.mo_coeff[k].orbspin[idx]
464 return spin2spatial(t1, orbspin), spin2spatial(t2, orbspin)
523 mo = lib.tag_array(mo, orbspin=orbspin)
524 eris.orbspin.append(orbspin)
532 mo = lib.tag_array(mo, orbspin=orbspin)
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/ |
| H A D | test_kuccsd.py | 100 orbspin = numpy.zeros((len(kpts),nmo[0]+nmo[1]), dtype=int)
101 orbspin[:,1::2] = 1
104 r1 = kccsd.spatial2spin(t1, orbspin, kconserv)
105 r1 = kccsd.spin2spatial(r1, orbspin, kconserv)
109 r2 = kccsd.spatial2spin(t2, orbspin, kconserv)
110 r2 = kccsd.spin2spatial(r2, orbspin, kconserv)
176 orbspin = numpy.zeros((len(kpts),nmo[0]+nmo[1]), dtype=int)
177 orbspin[:,1::2] = 1
194 kconserv, kshift, orbspin=orbspin)
208 orbspin[:,1::2] = 1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/uss/ |
| H A D | tce_uss_offdiagonal_4.F | 40 integer orbspin(8),aorbspin(8) local
191 orbindex(2) = (1-orbspin(2)+
197 orbindex(4) = (1-orbspin(4)+
200 orbindex(5) = (1-orbspin(5)+
203 orbindex(6) = (1-orbspin(6)+
206 orbindex(7) = (1-orbspin(7)+
209 orbindex(8) = (1-orbspin(8)+
223 iexspin(1) = orbspin(1)+1
224 iexspin(2) = orbspin(2)+1
225 iexspin(3) = orbspin(3)+1
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/uss/ |
| H A D | tce_uss_offdiagonal_4.F | 40 integer orbspin(8),aorbspin(8)
191 orbindex(2) = (1-orbspin(2)+
197 orbindex(4) = (1-orbspin(4)+
200 orbindex(5) = (1-orbspin(5)+
203 orbindex(6) = (1-orbspin(6)+
206 orbindex(7) = (1-orbspin(7)+
209 orbindex(8) = (1-orbspin(8)+
223 iexspin(1) = orbspin(1)+1
224 iexspin(2) = orbspin(2)+1
225 iexspin(3) = orbspin(3)+1
[all …]
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