| /dports/biology/fasta3/fasta-36.3.8/src/ |
| H A D | apam.c | 412 int isq, have_lc; in init_ascii() local
438 for (isq = 1; isq <= nsq; isq++) { in init_ascii()
439 xascii[sq[isq]] = isq; in init_ascii()
440 if (sq[isq] >= 'a' && sq[isq] <= 'z') have_lc = 1; in init_ascii()
445 for (isq = 1; isq <= nsq; isq++) { in init_ascii()
446 if (sq[isq] >= 'A' && sq[isq] <= 'Z') xascii[sq[isq]-'A'+'a'] = isq; in init_ascii()
457 int isq, err_p_nsq_limit; in validate_novel_aa() local
469 for (isq = 'A'; isq <= 'Z'; isq++) { in validate_novel_aa()
470 if (xascii[isq] < NA && xascii[isq] > p_nsq) { in validate_novel_aa()
471 fprintf(stderr, " *** ERROR *** xascii['%c']:%d > %d\n",isq, xascii[isq], p_nsq); in validate_novel_aa()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_cafe_pmec.F | 1 subroutine argos_cafe_pmec(ipset,xw,nwmloc,xs,isq,isgm,nsaloc, argument
11 integer isq(msa),iwq(mwa),isgm(msa),lseq(mseq) local
28 ecorr=ecorr-chg(isq(i),1,ipset)*chg(isq(i),1,ipset)
34 ecorr=ecorr-chg(isq(i),1,icset)*chg(isq(i),1,icset)
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| H A D | argos_pme_energy.F | 2 + isq,isgm,nsaloc,epme)
11 integer isq(msa),isgm(msa)
17 call argos_cafe_pmecor(ipset,xw,nwmloc,xs,isq,isgm,
23 call argos_pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
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| H A D | argos_cafe_extern.F | 1 subroutine argos_cafe_extern(stimei,nums,fs,isq,numw,fw) argument
9 integer isq(msa)
14 call argos_cafe_external_field(nums,fs,isq,numw,fw,int_mb(i_iwq),
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| H A D | argos_pme_forces.F | 1 subroutine argos_pme_forces(fw,nwmloc,fs,isq,isgm,nsaloc) argument
10 integer isq(msa),isgm(msa)
12 call argos_pme_for(fw,nwmloc,fs,isq,isgm,nsaloc,int_mb(i_lnod),
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| H A D | argos_cafe_pmecor.F | 1 subroutine argos_cafe_pmecor(ipset,xw,nwmloc,xs,isq,isgm, argument
11 integer isq(msa),isgm(msa) local
13 call argos_cafe_pmec(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
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| H A D | argos_pme_chgrid.F | 1 subroutine argos_pme_chgrid(ipset,xw,nwmloc,xs,isq, argument
11 integer isq(msa),isgm(msa)
18 call argos_cafe_pmecor(ipset,xw,nwmloc,xs,isq,isgm,
24 call argos_pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
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| H A D | argos_cafe_fpme.F | 1 subroutine argos_cafe_fpme(fw,nwmloc,fs,isq,isgm,nsaloc,grid,mgz, argument
11 integer isq(msa),isgm(msa) local
17 + dbl_mb(i_pmes),fs,isq,isgm,nsaloc,
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| H A D | argos_cafe_external_field.F | 1 subroutine argos_cafe_external_field(nums,fs,isq,numw,fw,iwq,chg) argument
9 integer isq(msa),iwq(mwa)
32 fs(i,j)=fs(i,j)+chg(isq(i),1,iset)*efield*fvect(j)
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| H A D | argos_pme_for.F | 1 subroutine argos_pme_for(fw,nwmloc,fs,isq,isgm,nsaloc, argument
11 integer isq(msa),isgm(msa)
45 call argos_cafe_fpme(fw,nwmloc,fs,isq,isgm,nsaloc,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_cafe_pmec.F | 1 subroutine argos_cafe_pmec(ipset,xw,nwmloc,xs,isq,isgm,nsaloc, argument
11 integer isq(msa),iwq(mwa),isgm(msa),lseq(mseq)
28 ecorr=ecorr-chg(isq(i),1,ipset)*chg(isq(i),1,ipset)
34 ecorr=ecorr-chg(isq(i),1,icset)*chg(isq(i),1,icset)
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| H A D | argos_pme_energy.F | 2 + isq,isgm,nsaloc,epme)
11 integer isq(msa),isgm(msa)
17 call argos_cafe_pmecor(ipset,xw,nwmloc,xs,isq,isgm,
23 call argos_pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
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| H A D | argos_cafe_extern.F | 1 subroutine argos_cafe_extern(stimei,nums,fs,isq,numw,fw) argument
9 integer isq(msa)
14 call argos_cafe_external_field(nums,fs,isq,numw,fw,int_mb(i_iwq),
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| H A D | argos_pme_forces.F | 1 subroutine argos_pme_forces(fw,nwmloc,fs,isq,isgm,nsaloc) argument
10 integer isq(msa),isgm(msa)
12 call argos_pme_for(fw,nwmloc,fs,isq,isgm,nsaloc,int_mb(i_lnod),
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| H A D | argos_cafe_pmecor.F | 1 subroutine argos_cafe_pmecor(ipset,xw,nwmloc,xs,isq,isgm, argument
11 integer isq(msa),isgm(msa)
13 call argos_cafe_pmec(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
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| H A D | argos_pme_chgrid.F | 1 subroutine argos_pme_chgrid(ipset,xw,nwmloc,xs,isq, argument
11 integer isq(msa),isgm(msa)
18 call argos_cafe_pmecor(ipset,xw,nwmloc,xs,isq,isgm,
24 call argos_pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
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| H A D | argos_cafe_fpme.F | 1 subroutine argos_cafe_fpme(fw,nwmloc,fs,isq,isgm,nsaloc,grid,mgz, argument
11 integer isq(msa),isgm(msa)
17 + dbl_mb(i_pmes),fs,isq,isgm,nsaloc,
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| H A D | argos_cafe_external_field.F | 1 subroutine argos_cafe_external_field(nums,fs,isq,numw,fw,iwq,chg) argument
9 integer isq(msa),iwq(mwa)
32 fs(i,j)=fs(i,j)+chg(isq(i),1,iset)*efield*fvect(j)
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
| H A D | star_q.f90 | 33 integer, intent(out) :: nq, isq (48), imq local
72 isq (i) = 0
90 isq (isym) = iq
94 if (isq (isym) == 0) then
97 isq (isym) = nq
151 integer, intent(out) :: nq, isq (48), imq local
192 isq (i) = 0
209 isq (isym) = iq
213 if (isq (isym) == 0) then
216 isq (isym) = nq
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| /dports/biology/molden/molden5.8/ambfor/ |
| H A D | tors.f | 18 save isq
21 data isq / 1,2,4, 1,4,2, 2,1,4, 4,1,2, 2,4,1, 4,2,1/
58 iti(1) = iat(isq(1,k))
59 iti(2) = iat(isq(2,k))
61 iti(4) = iat(isq(3,k))
213 if (it(isq(1,k)).eq.gficon(1,j).and.
214 & it(isq(2,k)).eq.gficon(2,j).and.
215 & it(isq(3,k)).eq.gficon(4,j)) then
219 iti(1) = iat(isq(1,k))
220 iti(2) = iat(isq(2,k))
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/ |
| H A D | pme_grid.F | 1 subroutine pme_chgrid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,epme) argument
10 integer isq(msa),isgm(msa)
22 call pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
97 integer isq(msa),isgm(msa)
108 call pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
135 subroutine pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc, argument
147 integer isq(msa),isgm(msa)
185 call cf_chgrid(lset,ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
367 subroutine pme_forces(fw,nwmloc,fs,isq,isgm,nsaloc) argument
376 integer isq(msa),isgm(msa)
[all …]
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| H A D | cf_grid.F | 48 integer isq(msa),isgm(msa)
62 + xs,dbl_mb(i_pmes),isq,isgm,nsaloc,
158 charge=chg(isq(isa),1,ipset)
160 charge=chg(isq(isa),1,lseq(isgm(isa)))
431 integer isq(msa),isgm(msa)
437 + dbl_mb(i_pmes),fs,isq,isgm,nsaloc,
509 charge=chg(isq(isa),1,iset)
511 charge=chg(isq(isa),1,lseq(isgm(isa)))
558 integer isq(msa),isgm(msa)
592 ecorr=ecorr-chg(isq(i),1,ipset)*chg(isq(i),1,ipset)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/ |
| H A D | pme_grid.F | 1 subroutine pme_chgrid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,epme) argument
10 integer isq(msa),isgm(msa)
22 call pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
97 integer isq(msa),isgm(msa)
108 call pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
135 subroutine pme_grid(ipset,xw,nwmloc,xs,isq,isgm,nsaloc, argument
147 integer isq(msa),isgm(msa)
185 call cf_chgrid(lset,ipset,xw,nwmloc,xs,isq,isgm,nsaloc,
367 subroutine pme_forces(fw,nwmloc,fs,isq,isgm,nsaloc) argument
376 integer isq(msa),isgm(msa)
[all …]
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| H A D | cf_grid.F | 48 integer isq(msa),isgm(msa)
62 + xs,dbl_mb(i_pmes),isq,isgm,nsaloc,
158 charge=chg(isq(isa),1,ipset)
160 charge=chg(isq(isa),1,lseq(isgm(isa)))
411 integer isq(msa),isgm(msa)
417 + dbl_mb(i_pmes),fs,isq,isgm,nsaloc,
489 charge=chg(isq(isa),1,iset)
491 charge=chg(isq(isa),1,lseq(isgm(isa)))
538 integer isq(msa),isgm(msa)
572 ecorr=ecorr-chg(isq(i),1,ipset)*chg(isq(i),1,ipset)
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
| H A D | rotate_dvscf_star.f90 | 27 INTEGER :: nq, isq (48), imq, iq_ local
37 call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. )
43 CALL write_dfile_star(drho_star, fildrho, nsym, xq, u, nq, sxq, isq, &
49 CALL write_dfile_star(dvscf_star, fildvscf, nsym, xq, u, nq, sxq, isq, &
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