| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/selci/ |
| H A D | davids.F | 77 if (nroot.lt.0 .or. nroot.gt.nci) call errquit(' nroot ? ',nroot,
128 $ conv(nroot), de(nroot), ci(nci, nroot, maxvec),
193 $ nci,nroot*nvec,nroot)
212 dimension roots(nroot),ci(nci,nroot)
298 & roots(nroot),conv(nroot),de(nroot)
373 $ n,nroot*nvec,nroot)
376 $ n,nroot*nvec,nroot)
385 $ nroot*nvec,nroot)
393 $ nroot*nvec,nroot)
433 $ nroot*nnvec,nroot)
[all …]
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| H A D | tester.F | 23 $ ioconf(nintpo,nconmx),indxci(nconmx),roots(nroot),
24 $ ci(nci,nroot),ept(nroot),enew(nroot),vc(nfmax,nroot),
25 $ iocc(255), itemp(nintpo), irange(21), ptnorm(nroot)
26 dimension ptnorm_mp(nroot),ept_mp(nroot),roots_mp(nroot)
51 ide = selci_mptr(nroot)
52 idnorm = selci_mptr(nroot)
64 call selci_vadd(nroot, q(ide), 1, ept, 1, ept, 1)
69 call selci_vadd(nroot, q(ide), 1, ept_mp, 1, ept_mp, 1)
78 call selci_vadd(nroot, q(ide), 1, ept, 1, ept, 1)
83 call selci_vadd(nroot, q(ide), 1, ept, 1, ept, 1)
[all …]
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| H A D | stool.F | 4 & nroot,irange,nrange,iwpt, argument
15 & ept(nroot),enew(nroot),ptnorm(nroot),
16 & ept_mp(nroot),ptnorm_mp(nroot)
38 $ nroot, INPUT_ERR)
80 call dfill(nroot,0.0d0,ept,1)
81 call dfill(nroot,0.0d0,ept_mp,1)
82 call dfill(nroot,0.0d0,enew,1)
83 call dfill(nroot,0.0d0,ptnorm,1)
112 do i = 1,nroot
135 write(irest)(ept(ii),ii=1,nroot)
[all …]
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| H A D | ptidy.F | 4 $ nroot, ept, enew, irange, ptnorm, ptnorm_mp, ept_mp)
12 dimension ioconf(nintpo,nconmx), ept(nroot), enew(nroot),
13 & ptnorm(nroot), irange(21)
14 dimension ept_mp(nroot), ptnorm_mp(nroot)
25 if (nroot.gt.nnn) call errquit('PTIDY: hard dimension fail',nroot,
46 call snd(23, ept, mdtob(nroot), node0, isync)
47 call snd(24, enew, mdtob(nroot), node0, isync)
48 call snd(25, ptnorm, mdtob(nroot), node0, isync)
50 call snd(27, ptnorm_mp, mdtob(nroot), node0, isync)
51 call snd(28, ept_mp, mdtob(nroot), node0, isync)
[all …]
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| H A D | selci_select.F | 77 iroots = selci_mptr(nroot)
78 iroots_mp = selci_mptr(nroot)
79 iept = selci_mptr(nroot)
80 iept_mp = selci_mptr(nroot)
81 ienew = selci_mptr(nroot)
82 iptnrm = selci_mptr(nroot)
84 ici = selci_mptr(nci*nroot)
97 do 10 iroot = 0,nroot-1
162 do i = 1, nroot
215 do 20 iroot = 0,nroot-1
[all …]
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| H A D | restin.F | 4 & nroot,irange,nrange,iwpt,
12 & ept(nroot),enew(nroot),ptnorm(nroot),
13 & ept_mp(nroot),ptnorm_mp(nroot)
50 if (inroot.ne.nroot) goto 91911
60 read(irest)(ept(ii),ii=1,nroot)
61 read(irest)(ept_mp(ii),ii=1,nroot)
62 read(irest)(enew(ii),ii=1,nroot)
63 read(irest)(ptnorm(ii),ii=1,nroot)
64 read(irest)(ptnorm_mp(ii),ii=1,nroot)
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| H A D | selci.F | 69 integer nroot, iwpt
144 $ mt_int, 1, nroot)) nroot = 1
186 if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots))
187 $ call errquit('selci: failed to store CI roots',nroot,
189 if (.not. rtdb_put(rtdb,'selci:energy',mt_dbl,1,roots(nroot)))
190 $ call errquit('selci: failed to store CI energy',nroot,
212 call selci_select(dbl_mb(k_mem),lword,nroot,iwpt,stols(i),
225 $ call errquit('selci: failed to store CI roots',nroot,
228 $ mt_dbl, nroot, rootspt))
229 $ call errquit('selci: failed to store CI+PT roots',nroot,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/selci/ |
| H A D | davids.F | 78 if (nroot.lt.0 .or. nroot.gt.nci) call errquit(' nroot ? ',nroot,
129 $ conv(nroot), de(nroot), ci(nci, nroot, maxvec),
194 $ nci,nroot*nvec,nroot)
213 dimension roots(nroot),ci(nci,nroot)
299 & roots(nroot),conv(nroot),de(nroot)
374 $ n,nroot*nvec,nroot)
377 $ n,nroot*nvec,nroot)
386 $ nroot*nvec,nroot)
394 $ nroot*nvec,nroot)
434 $ nroot*nnvec,nroot)
[all …]
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| H A D | tester.F | 23 $ ioconf(nintpo,nconmx),indxci(nconmx),roots(nroot),
24 $ ci(nci,nroot),ept(nroot),enew(nroot),vc(nfmax,nroot),
25 $ iocc(255), itemp(nintpo), irange(21), ptnorm(nroot)
26 dimension ptnorm_mp(nroot),ept_mp(nroot),roots_mp(nroot)
51 ide = selci_mptr(nroot)
52 idnorm = selci_mptr(nroot)
64 call selci_vadd(nroot, q(ide), 1, ept, 1, ept, 1)
69 call selci_vadd(nroot, q(ide), 1, ept_mp, 1, ept_mp, 1)
78 call selci_vadd(nroot, q(ide), 1, ept, 1, ept, 1)
83 call selci_vadd(nroot, q(ide), 1, ept, 1, ept, 1)
[all …]
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| H A D | stool.F | 4 & nroot,irange,nrange,iwpt,
15 & ept(nroot),enew(nroot),ptnorm(nroot),
16 & ept_mp(nroot),ptnorm_mp(nroot)
38 $ nroot, INPUT_ERR)
80 call dfill(nroot,0.0d0,ept,1)
81 call dfill(nroot,0.0d0,ept_mp,1)
82 call dfill(nroot,0.0d0,enew,1)
83 call dfill(nroot,0.0d0,ptnorm,1)
112 do i = 1,nroot
135 write(irest)(ept(ii),ii=1,nroot)
[all …]
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| H A D | ptidy.F | 4 $ nroot, ept, enew, irange, ptnorm, ptnorm_mp, ept_mp)
12 dimension ioconf(nintpo,nconmx), ept(nroot), enew(nroot),
13 & ptnorm(nroot), irange(21)
14 dimension ept_mp(nroot), ptnorm_mp(nroot)
25 if (nroot.gt.nnn) call errquit('PTIDY: hard dimension fail',nroot,
46 call snd(23, ept, mdtob(nroot), node0, isync)
47 call snd(24, enew, mdtob(nroot), node0, isync)
48 call snd(25, ptnorm, mdtob(nroot), node0, isync)
50 call snd(27, ptnorm_mp, mdtob(nroot), node0, isync)
51 call snd(28, ept_mp, mdtob(nroot), node0, isync)
[all …]
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| H A D | selci_select.F | 79 iroots = selci_mptr(nroot)
80 iroots_mp = selci_mptr(nroot)
81 iept = selci_mptr(nroot)
82 iept_mp = selci_mptr(nroot)
83 ienew = selci_mptr(nroot)
84 iptnrm = selci_mptr(nroot)
86 ici = selci_mptr(nci*nroot)
99 do 10 iroot = 0,nroot-1
164 do i = 1, nroot
217 do 20 iroot = 0,nroot-1
[all …]
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| H A D | restin.F | 4 & nroot,irange,nrange,iwpt,
12 & ept(nroot),enew(nroot),ptnorm(nroot),
13 & ept_mp(nroot),ptnorm_mp(nroot)
50 if (inroot.ne.nroot) goto 91911
60 read(irest)(ept(ii),ii=1,nroot)
61 read(irest)(ept_mp(ii),ii=1,nroot)
62 read(irest)(enew(ii),ii=1,nroot)
63 read(irest)(ptnorm(ii),ii=1,nroot)
64 read(irest)(ptnorm_mp(ii),ii=1,nroot)
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| H A D | selci.F | 69 integer nroot, iwpt
144 $ mt_int, 1, nroot)) nroot = 1
186 if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots))
187 $ call errquit('selci: failed to store CI roots',nroot,
189 if (.not. rtdb_put(rtdb,'selci:energy',mt_dbl,1,roots(nroot)))
190 $ call errquit('selci: failed to store CI energy',nroot,
212 call selci_select(dbl_mb(k_mem),lword,nroot,iwpt,stols(i),
225 $ call errquit('selci: failed to store CI roots',nroot,
228 $ mt_dbl, nroot, rootspt))
229 $ call errquit('selci: failed to store CI+PT roots',nroot,
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft_grad/ |
| H A D | tddft_grad_gxc.F | 121 do ir = 1, nroot
142 scrmat(ir+(kbf-1)*nroot+(lbf-1)*nroot*nbf) = t
143 scrmat(ir+(lbf-1)*nroot+(kbf-1)*nroot*nbf) = t
149 scrmat(ir+(kbf-1)*nroot+(kbf-1)*nroot*nbf) = t
157 do ir = 1, nroot
174 scrmat(ir+(lbf-1)*nroot*ipol+(kbf-1)*nroot*ipol*nbf) = t
175 scrmat(ir+(kbf-1)*nroot*ipol+(lbf-1)*nroot*ipol*nbf) = t
181 scrmat(ir+(kbf-1)*nroot*ipol+(kbf-1)*nroot*ipol*nbf) = t
204 scrmat(ir+(ipol-1)*nroot+(lbf-1)*nroot*ipol
206 scrmat(ir+(ipol-1)*nroot+(kbf-1)*nroot*ipol
[all …]
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| H A D | tddft_grad_compute_r.F | 133 idim(1) = nroot*ipol
259 ahi(1) = nroot*ipol
335 idim(1) = nroot
338 ichnk(1) = nroot
353 do ir=1,nroot
390 do ir=1,nroot
437 idim(1) = nroot
440 ichnk(1) = nroot
455 do ir=1,nroot
492 do ir=1,nroot
[all …]
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| H A D | tddft_grad_compute_energy.F | 7 + nroot,o_eig,g_mo,g_xpy,g_xmy,kfac,lhashf,otriplet)
104 do ir = 1,nroot
110 idim(1) = nroot*ipol
113 ichnk(1) = nroot*ipol
125 + nroot,1.0d0,0.0d0,"ib",g_mo,g_xpy,"ib",g_x)
144 ahi(1) = nroot*ipol
205 idim(1) = nroot
208 ichnk(1) = nroot
228 do ir=1,nroot
255 do ir=1,nroot
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft_grad/ |
| H A D | tddft_grad_gxc.F | 121 do ir = 1, nroot
142 scrmat(ir+(kbf-1)*nroot+(lbf-1)*nroot*nbf) = t
143 scrmat(ir+(lbf-1)*nroot+(kbf-1)*nroot*nbf) = t
149 scrmat(ir+(kbf-1)*nroot+(kbf-1)*nroot*nbf) = t
157 do ir = 1, nroot
174 scrmat(ir+(lbf-1)*nroot*ipol+(kbf-1)*nroot*ipol*nbf) = t
175 scrmat(ir+(kbf-1)*nroot*ipol+(lbf-1)*nroot*ipol*nbf) = t
181 scrmat(ir+(kbf-1)*nroot*ipol+(kbf-1)*nroot*ipol*nbf) = t
204 scrmat(ir+(ipol-1)*nroot+(lbf-1)*nroot*ipol
206 scrmat(ir+(ipol-1)*nroot+(kbf-1)*nroot*ipol
[all …]
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| H A D | tddft_grad_compute_r.F | 133 idim(1) = nroot*ipol
259 ahi(1) = nroot*ipol
335 idim(1) = nroot
338 ichnk(1) = nroot
353 do ir=1,nroot
390 do ir=1,nroot
437 idim(1) = nroot
440 ichnk(1) = nroot
455 do ir=1,nroot
492 do ir=1,nroot
[all …]
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| H A D | tddft_grad_compute_energy.F | 7 + nroot,o_eig,g_mo,g_xpy,g_xmy,kfac,lhashf,otriplet)
104 do ir = 1,nroot
110 idim(1) = nroot*ipol
113 ichnk(1) = nroot*ipol
125 + nroot,1.0d0,0.0d0,"ib",g_mo,g_xpy,"ib",g_x)
144 ahi(1) = nroot*ipol
205 idim(1) = nroot
208 ichnk(1) = nroot
228 do ir=1,nroot
255 do ir=1,nroot
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/integral/rys/interpolate/ |
| H A D | main.cc | 220 for (int nroot=1; nroot!=52; ++nroot) { in main() local
221 nbox_[nroot] = NBOX; in main()
224 for (int nroot=1; nroot!=52; ++nroot) { // this is the outer most loop. in main() local
238 const int n=nroot*2; in main()
255 aroot.push_back(b[nroot+j]*b[nroot+j]); in main()
256 aweight.push_back(a[(nroot+j)*(nroot*2)]*a[(nroot+j)*(nroot*2)]*(sqrt(pi)).toDouble()); in main()
261 vector<mpreal> dx(nroot*2); in main()
262 vector<mpreal> dw(nroot*2); in main()
519 constexpr double x[" << nroot*nbox1*ndeg + nroot*nbox2 <<"] = {"; in main()
523 constexpr double w[" << nroot*nbox1*ndeg + nroot*nbox2 <<"] = {"; in main()
[all …]
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| /dports/science/bagel/bagel-1.2.2/src/integral/comprys/interpolate/ |
| H A D | complex_main.cc | 288 for (int nroot = 1; nroot <= RYS_MAX; nroot++){ in main() local
325 …cout << "Absolute error too high! T = " << Ts[i/nroot] << ", root " << i%nroot+1 << " of " << nroo… in main()
332 …cout << "Relative error too high! T = " << Ts[i/nroot] << ", root " << i%nroot+1 << "of " << nroot… in main()
341 … fails for " << nroot << "-root case = " << failcount[nroot-1] << ", failure rate = " << setprecis… in main()
344 for (int nroot = 1; nroot <= RYS_MAX; nroot++) { in main() local
345 … fails for " << nroot << "-root case = " << failcount[nroot-1] << ", failure rate = " << setprecis… in main()
355 for (int nroot = 1; nroot <= RYS_MAX; nroot++){ in main() local
428 for (int nroot = 1; nroot <= RYS_MAX; nroot++){ in main() local
474 for (int nroot=1; nroot <= RYS_MAX; ++nroot) { in main() local
535 aroot.push_back(b[nroot+j]*b[nroot+j]); in main()
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
| H A D | ga_it_proj.F | 29 if (nroot .gt. max_proj) call errquit
32 nroot_proj = nroot
35 if (.not. ga_create(MT_DBL, n, nroot, 'ga_project', 0, nroot,
47 do iroot = nroot,1,-1
50 if (nroot_proj .ne. nroot) then
52 write(6,1) nroot_proj, nroot
110 integer iroot, n, nroot
117 nroot = nroot_proj
123 do iroot = 1, nroot
135 do iroot = 1, nroot
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
| H A D | ga_it_proj.F | 29 if (nroot .gt. max_proj) call errquit
32 nroot_proj = nroot
35 if (.not. ga_create(MT_DBL, n, nroot, 'ga_project', 0, nroot,
47 do iroot = nroot,1,-1
50 if (nroot_proj .ne. nroot) then
52 write(6,1) nroot_proj, nroot
110 integer iroot, n, nroot
117 nroot = nroot_proj
123 do iroot = 1, nroot
135 do iroot = 1, nroot
[all …]
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| /dports/science/tinker/tinker/source/ |
| H A D | vibbig.f | 127 nroot = min(nroot,maxroot)
476 call project (nvar,nconv,ivb1,nroot,nroot)
563 rho(k,nroot+1) = rho(k,nroot+1) / sum
564 rhok(k,nroot+1) = rhok(k,nroot+1) / sum
577 rho(k,i+nroot) = rho(k,i+nroot)-sum*rho(k,j+nroot)
578 rhok(k,i+nroot) = rhok(k,i+nroot)-sum*rhok(k,j+nroot)
598 freq(i+nroot) = funit * sign(1.0d0,h(i+nroot,i+nroot))
839 rho(k,j+nroot) = rho(k,j+nroot)
862 rho(k,nroot+1) = rho(k,nroot+1) / sum
876 rho(k,i+nroot) = rho(k,i+nroot)-sum*rho(k,j+nroot)
[all …]
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