| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cell_optimize/ |
| H A D | force_fd.F | 21 integer r1(2),geom,nion
45 value = value.and.geom_ncent(geom,nion)
80 > BA_alloc_get(mt_dbl,(3*nion),
106 call dcopy(3*nion,0.0d0,0,dbl_mb(fvl(1)),1)
108 call dcopy(3*nion,0.0d0,0,dbl_mb(few(1)),1)
109 call dcopy(3*nion,0.0d0,0,dbl_mb(fxc(1)),1)
111 call dcopy(3*nion,0.0d0,0,dbl_mb(fQ(1)),1)
129 do i=1,(3*nion)
406 call write_force(nion,dbl_mb(few(1)),
445 subroutine write_force(nion,fion,name) argument
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cell_optimize/ |
| H A D | force_fd.F | 21 integer r1(2),geom,nion
45 value = value.and.geom_ncent(geom,nion)
80 > BA_alloc_get(mt_dbl,(3*nion),
106 call dcopy(3*nion,0.0d0,0,dbl_mb(fvl(1)),1)
108 call dcopy(3*nion,0.0d0,0,dbl_mb(few(1)),1)
109 call dcopy(3*nion,0.0d0,0,dbl_mb(fxc(1)),1)
111 call dcopy(3*nion,0.0d0,0,dbl_mb(fQ(1)),1)
129 do i=1,(3*nion)
406 call write_force(nion,dbl_mb(few(1)),
445 subroutine write_force(nion,fion,name) argument
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
| H A D | nwpw_born.F | 9 integer ii,nion
10 real*8 rion(3,nion),vradii(nion)
17 do jj=1,nion
235 integer nion
439 integer nion local
440 real*8 rion(3,nion),bradii(nion),q(nion)
458 do ii=1,nion
556 integer nion local
557 real*8 rion(3,nion),bradii(nion),q(nion)
619 real*8 q(nion),u(nion)
[all …]
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| H A D | nwpw_cdft.F | 57 nion = ion_nion()
66 do ii=1,nion
73 do ii=1,nion
85 do ii=1,nion
121 integer nion
300 integer nion
301 real*8 u(nion),q(nion)
311 do ii=1,nion
358 integer nion local
359 real*8 q(nion),ucdft(nion)
[all …]
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| H A D | MOTION_nframes.F | 16 subroutine MOTION_nframes(filename,nframes,nion,omega,unita) argument
19 integer nframes,nion local
26 nion = 0
31 if (nion1.gt.nion) nion = nion1
52 subroutine xyz_nframes(filename,nframes,nion) argument
55 integer nframes,nion local
60 nion = 0
66 if (nion1.gt.nion) nion = nion1
|
| H A D | nwpw_emachine.c | 492 if (arg1==(-9999)) arg1 = nion; in nwpw_emachine()
499 if (arg2==(-9999)) arg2 = nion; in nwpw_emachine()
506 if (arg3==(-9999)) arg3 = nion; in nwpw_emachine()
518 f = nwpw_emachine(ln1,code,fconst,nion,rion) + nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
522 f = nwpw_emachine(ln1,code,fconst,nion,rion) - nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
526 f = nwpw_emachine(ln1,code,fconst,nion,rion) * nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
530 f = nwpw_emachine(ln1,code,fconst,nion,rion) / nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
683 if (arg1==(-9999)) arg1 = nion; in nwpw_fmachine()
690 if (arg2==(-9999)) arg2 = nion; in nwpw_fmachine()
697 if (arg3==(-9999)) arg3 = nion; in nwpw_fmachine()
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/neb/ |
| H A D | neb_utils.F | 848 call dcopy(3*nion,dbl_mb(rcoords(1)+3*nion*(i-1)),1,
921 call dcopy(3*nion,dbl_mb(rcoords(1)+3*nion*(i-1)),1,
1310 integer nion local
1324 nfit = nion
1346 do i = 1, nion
1351 do i = 1, nion
1416 integer nion
1446 do i = 1, nion
1471 do i = 1, nion
1502 integer nion local
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ion/ |
| H A D | center.f | 10 integer i,nion
23 do i=1,nion
41 integer nion
56 do i=1,nion
89 do i=1,nion
107 integer nion
122 do i=1,nion
142 integer nion
157 do i=1,nion
191 do i=1,nion
[all …]
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| H A D | ion.F | 334 do i=1,nion
539 do i=nion+1,nion+nion_q
580 do i=nion+1,nion+nion_q
2193 real*8 fion(3,nion),r1(3,nion),r2(3,nion)
2332 real*8 fion(3,nion),r0(3,nion),r1(3,nion),r2(3,nion)
2403 if (iistart .ge.(nion-1)) iistart = nion-1
2404 if (iistride.ge.(nion-2)) iistride = nion-2
2711 real*8 fion1(3,nion),fion2(3,nion),v1(3,nion),v2(3,nion)
2824 real*8 fion(3,nion),r0(3,nion),r1(3,nion),r2(3,nion)
2958 real*8 fion(3,nion),r0(3,nion),r1(3,nion),r2(3,nion)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ion/ |
| H A D | center.f | 10 integer i,nion
23 do i=1,nion
41 integer nion
56 do i=1,nion
89 do i=1,nion
107 integer nion
122 do i=1,nion
142 integer nion
157 do i=1,nion
191 do i=1,nion
[all …]
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| H A D | ion.F | 328 do i=1,nion
529 do i=nion+1,nion+nion_q
570 do i=nion+1,nion+nion_q
2157 real*8 fion(3,nion),r1(3,nion),r2(3,nion)
2296 real*8 fion(3,nion),r0(3,nion),r1(3,nion),r2(3,nion)
2367 if (iistart .ge.(nion-1)) iistart = nion-1
2368 if (iistride.ge.(nion-2)) iistride = nion-2
2675 real*8 fion1(3,nion),fion2(3,nion),v1(3,nion),v2(3,nion)
2788 real*8 fion(3,nion),r0(3,nion),r1(3,nion),r2(3,nion)
2922 real*8 fion(3,nion),r0(3,nion),r1(3,nion),r2(3,nion)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/neb/ |
| H A D | neb_utils.F | 194 integer nion local
212 do ii=1,nion
968 call dcopy(3*nion,dbl_mb(rcoords(1)+3*nion*(i-1)),1,
1046 call dcopy(3*nion,dbl_mb(rcoords(1)+3*nion*(i-1)),1,
1327 integer k,nion local
1335 nion = n/3
1506 integer nion local
1520 nfit = nion
1612 integer nion local
1698 integer nion local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
| H A D | MOTION_nframes.F | 16 subroutine MOTION_nframes(filename,nframes,nion,omega,unita) argument
19 integer nframes,nion local
26 nion = 0
31 if (nion1.gt.nion) nion = nion1
52 subroutine xyz_nframes(filename,nframes,nion) argument
55 integer nframes,nion local
60 nion = 0
66 if (nion1.gt.nion) nion = nion1
|
| H A D | nwpw_emachine.c | 492 if (arg1==(-9999)) arg1 = nion; in nwpw_emachine()
499 if (arg2==(-9999)) arg2 = nion; in nwpw_emachine()
506 if (arg3==(-9999)) arg3 = nion; in nwpw_emachine()
518 f = nwpw_emachine(ln1,code,fconst,nion,rion) + nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
522 f = nwpw_emachine(ln1,code,fconst,nion,rion) - nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
526 f = nwpw_emachine(ln1,code,fconst,nion,rion) * nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
530 f = nwpw_emachine(ln1,code,fconst,nion,rion) / nwpw_emachine(ln2,code,fconst,nion,rion); in nwpw_emachine()
683 if (arg1==(-9999)) arg1 = nion; in nwpw_fmachine()
690 if (arg2==(-9999)) arg2 = nion; in nwpw_fmachine()
697 if (arg3==(-9999)) arg3 = nion; in nwpw_fmachine()
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/APC/ |
| H A D | pspw_atom_Efield_grad.F | 34 integer nion
50 nion = ion_nion()
51 value = BA_push_get(mt_dbl,9*nion,'efg',
65 call dcopy(9*nion,0.0d0,0,dbl_mb(efg_ion(1)),1)
66 call dcopy(9*nion,0.0d0,0,dbl_mb(efg_smoothr(1)),1)
68 call dcopy(9*nion,0.0d0,0,dbl_mb(efg_paw(1)),1)
69 call dcopy(9*nion,0.0d0,0,dbl_mb(efg(1)),1)
82 > nion,
116 integer nion
134 do ii=1,nion
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/ |
| H A D | pspw_Efield_grad.F | 35 integer nion
51 nion = ion_nion()
52 value = BA_push_get(mt_dbl,9*nion,'efg',
66 call dcopy(9*nion,0.0d0,0,dbl_mb(efg_ion(1)),1)
69 call dcopy(9*nion,0.0d0,0,dbl_mb(efg_paw(1)),1)
70 call dcopy(9*nion,0.0d0,0,dbl_mb(efg(1)),1)
83 > nion,
111 subroutine pspw_final_Efield_grad(unit,nion,efg, argument
116 integer nion
134 do ii=1,nion
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
| H A D | psi_history.F | 183 nion = ion_nion()
197 do ii=1,nion
210 do ii=1,nion
229 do ii=1,nion
244 do ii=1,nion
417 nion = ion_nion()
428 do ii=1,nion
663 integer nion,rion(2) local
677 nion = ion_nion()
681 do i=1,nion
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | psi_history.F | 183 nion = ion_nion()
197 do ii=1,nion
210 do ii=1,nion
229 do ii=1,nion
244 do ii=1,nion
417 nion = ion_nion()
428 do ii=1,nion
663 integer nion,rion(2)
677 nion = ion_nion()
681 do i=1,nion
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_mult/ |
| H A D | paw_mult_energy.F | 54 integer nion local
57 nion=ion_nion()
59 do ii=1,nion
106 integer indx,lmax,nion local
109 nion=ion_nion()
113 do ii=1,nion
172 nion = ion_nion()
178 do ii=1,nion
186 do jj=1,nion
196 > + ill*nion
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_mult/ |
| H A D | paw_mult_energy.F | 54 integer nion local
57 nion=ion_nion()
59 do ii=1,nion
106 integer indx,lmax,nion local
109 nion=ion_nion()
113 do ii=1,nion
172 nion = ion_nion()
178 do ii=1,nion
186 do jj=1,nion
196 > + ill*nion
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/ |
| H A D | pspw_charge.F | 83 do i=1,nion
94 nion = 0
268 do i=1,nion
517 do ii=1,nion
748 do j=1,nion
784 do j=1,nion
840 do j=1,nion
1267 integer nion local
1295 do j=1,nion
1373 integer nion local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/ |
| H A D | pspw_charge.F | 83 do i=1,nion
94 nion = 0
268 do i=1,nion
516 do ii=1,nion
747 do j=1,nion
783 do j=1,nion
839 do j=1,nion
1256 integer nion
1284 do j=1,nion
1362 integer nion
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/analysis/APC/ |
| H A D | band_atom_Efield.F | 37 integer ii,i,j,k,l,n,npack0,nfft3d,nion
61 nion = ion_nion()
89 call dcopy(3*nion,0.0d0,0,dbl_mb(Ee(1)),1)
103 do ii=1,nion
127 call dcopy(3*nion,0.0d0,0,dbl_mb(Ea(1)),1)
129 do ii=1,nion
137 do ii=1,nion
146 call band_print_atom_Efield(luout,nion,dbl_mb(E1(1)),
177 subroutine band_print_atom_Efield(unit,nion,E1,Ea,Ee) argument
180 integer nion local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/analysis/APC/ |
| H A D | band_Efield.F | 37 integer ii,i,j,k,l,n,npack0,nfft3d,nion
61 nion = ion_nion()
89 call dcopy(3*nion,0.0d0,0,dbl_mb(Ee(1)),1)
103 do ii=1,nion
127 call dcopy(3*nion,0.0d0,0,dbl_mb(Ea(1)),1)
129 do ii=1,nion
137 do ii=1,nion
146 call band_print_Efield(luout,nion,dbl_mb(E1(1)),
177 subroutine band_print_Efield(unit,nion,E1,Ea,Ee) argument
180 integer nion local
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/fractional/ |
| H A D | fractional.F | 25 integer nion,rion(2)
53 value = geom_ncent(geom,nion)
58 call dcopy(3*nion,0.0d0,0,dbl_mb(rion(1)),1)
61 do i=1,nion
87 do i=1,nion
108 do i=1,nion
167 integer nion,rion(2)
195 value = geom_ncent(geom,nion)
203 do i=1,nion
239 do i=1,nion
[all …]
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