| /dports/science/tinker/tinker/source/ |
| H A D | vibrate.f | 33 integer ixyz,ihess
99 ihess = 0
103 ihess = ihess + 1
104 matrix(ihess) = hdiag(j,i)
108 ihess = ihess + 1
109 matrix(ihess) = h(k)
131 ihess = 0
135 ihess = ihess + 1
136 matrix(ihess) = hdiag(j,i) / mass(i)
140 ihess = ihess + 1
[all …]
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| H A D | vibrot.f | 29 integer i,j,ihess
76 ihess = 0
79 ihess = ihess + 1
80 matrix(ihess) = hrot(i,j)
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| H A D | newtrot.f | 291 integer i,j,ihess local
323 ihess = 0
326 hinit(i) = ihess + 1
329 ihess = ihess + 1
330 hindex(ihess) = j
331 h(ihess) = hrot(j,i)
334 hstop(i) = ihess
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| H A D | pss.f | 641 integer i,j,k,nfreq,ihess
669 ihess = 0
672 ihess = ihess + 1
673 matrix(ihess) = hdiag(j,i)
675 ihess = ihess + 1
676 matrix(ihess) = h(k)
708 integer i,j,ihess
726 ihess = 0
729 ihess = ihess + 1
730 matrix(ihess) = hrot(i,j)
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| H A D | pssrot.f | 403 integer i,j,ihess local
421 ihess = 0
424 ihess = ihess + 1
425 matrix(ihess) = hrot(i,j)
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| H A D | pssrigid.f | 448 integer ihess,nvar local
468 ihess = 0
471 ihess = ihess + 1
472 matrix(ihess) = hrigid(i,j)
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| H A D | scan.f | 430 integer i,j,ihess local
449 ihess = 0
452 ihess = ihess + 1
453 matrix(ihess) = hrot(i,j)
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| /dports/science/tinker/tinker/utility/ |
| H A D | vibrigid.f | 27 integer i,j,ihess,nvar
59 ihess = 0
62 ihess = ihess + 1
63 matrix(ihess) = hrigid(j,i)
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| /dports/math/gismo/gismo-21.12.0/src/gsCore/ |
| H A D | gsField.hpp | 84 return math::sqrt(ev.integral( ( ihess(f1,G) - ihess(f2,G)).sqNorm()*meas(G) ) ); in distanceH2()
86 return math::sqrt(ev.integral( (ihess(f1,G) - ihess(f2)).sqNorm()*meas(G) ) ); in distanceH2()
88 return math::sqrt(ev.integral( ( ihess(f1) - ihess(f2,G)).sqNorm()*meas(G) ) ); in distanceH2()
89 return math::sqrt(ev.integral( ( ihess(f1) - ihess(f2)).sqNorm()*meas(G) ) ); in distanceH2()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/vib/ |
| H A D | vib_vib.F | 46 integer nels, npri, ihess, icoord, ihesst, ihesstcp,
150 ihess = hess_ma ! simply reset ptr to dbl_mb
152 call vib_DTRNGL(dbl_mb(ihess),dbl_mb(ihesst),nat3,nat3)
162 call vib_DSQUAR(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
206 call vib_DSQUAR(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
218 & dbl_mb(ihess),dbl_mb(ihesst),dbl_mb(icoord),
226 > NAT3,dbl_mb(ihess),dbl_mb(imass))
239 call vib_eckart(dbl_mb(ihess),dbl_mb(ihessp),dbl_mb(ihesst),
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/vib/ |
| H A D | vib_vib.F | 46 integer nels, npri, ihess, icoord, ihesst, ihesstcp,
150 ihess = hess_ma ! simply reset ptr to dbl_mb
152 call vib_DTRNGL(dbl_mb(ihess),dbl_mb(ihesst),nat3,nat3)
162 call vib_DSQUAR(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
206 call vib_DSQUAR(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
218 & dbl_mb(ihess),dbl_mb(ihesst),dbl_mb(icoord),
226 > NAT3,dbl_mb(ihess),dbl_mb(imass))
239 call vib_eckart(dbl_mb(ihess),dbl_mb(ihessp),dbl_mb(ihesst),
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| /dports/science/tinker/tinker/other/ |
| H A D | agda.f | 684 integer i,j,k,ihess
703 ihess = 0
706 ihess = ihess + 1
707 matrix(ihess) = hdiag(j,i)
709 ihess = ihess + 1
710 matrix(ihess) = h(k)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ion/ |
| H A D | ion.fh | 44 integer ihesst(2),ihess(2),ihessp(2),rrq0(2),dq(2)
45 common / ION_HESS / ihesst,ihess,ihessp,rrq0,dq
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| H A D | ion.F | 4396 > BA_alloc_get(mt_dbl,nhess,'ihess',ihess(2),ihess(1))
4409 > nhess,dbl_mb(ihess(1))) .and.
4436 call ion_dsquar(dbl_mb(ihesst(1)),dbl_mb(ihess(1)),nat3,nat3)
4438 > dbl_mb(ihess(1)),dbl_mb(ihessp(1)),
4446 > nhess,dbl_mb(ihess(1))))
4520 value = value.and.BA_free_heap(ihess(2))
4563 > dbl_mb(ihess(1)),
4623 > dbl_mb(ihess(1)),
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ion/ |
| H A D | ion.fh | 46 integer ihesst(2),ihess(2),ihessp(2),rrq0(2),dq(2)
47 common / ION_HESS / ihesst,ihess,ihessp,rrq0,dq
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| H A D | ion.F | 4470 > BA_alloc_get(mt_dbl,nhess,'ihess',ihess(2),ihess(1))
4483 > nhess,dbl_mb(ihess(1))) .and.
4510 call ion_dsquar(dbl_mb(ihesst(1)),dbl_mb(ihess(1)),nat3,nat3)
4512 > dbl_mb(ihess(1)),dbl_mb(ihessp(1)),
4520 > nhess,dbl_mb(ihess(1))))
4594 value = value.and.BA_free_heap(ihess(2))
4637 > dbl_mb(ihess(1)),
4697 > dbl_mb(ihess(1)),
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| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | optimizer.f90 | 163 integer :: id,ihess,error local
299 call open_file(ihess, 'hessian', 'r')
300 if (ihess == -1) then
304 call read_hessian(ihess, nat3, h, error)
1119 integer, intent(in) :: ihess local
1127 call getline(ihess, line, error)
1129 read(ihess, *, iostat=error) &
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/md_xs/ |
| H A D | md_xs.F | 40 integer ihesst(2),ihess(2),ihessp(2),dq0(2),dq1(2)
136 > BA_push_get(mt_dbl,nhess,'ihess',ihess(2),ihess(1))
157 call md_xs_dsquar(dbl_mb(ihesst(1)),dbl_mb(ihess(1)),nat3,nat3)
310 value = value.and.BA_pop_stack(ihess(2))
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/md_xs/ |
| H A D | md_xs.F | 40 integer ihesst(2),ihess(2),ihessp(2),dq0(2),dq1(2)
136 > BA_push_get(mt_dbl,nhess,'ihess',ihess(2),ihess(1))
157 call md_xs_dsquar(dbl_mb(ihesst(1)),dbl_mb(ihess(1)),nat3,nat3)
310 value = value.and.BA_pop_stack(ihess(2))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/grid/ |
| H A D | grid_quadv0.F | 84 & lhess, ihess, lrq, irq,
402 if (.not.MA_Push_Get(MT_dbl,1,'hesdum',lhess,ihess))
759 & dbl_mb(irho), dbl_mb(idelrho), dbl_mb(ihess),
820 & dbl_mb(irho), dbl_mb(idelrho), dbl_mb(ihess),
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/grid/ |
| H A D | grid_quadv0.F | 84 & lhess, ihess, lrq, irq,
402 if (.not.MA_Push_Get(MT_dbl,1,'hesdum',lhess,ihess))
759 & dbl_mb(irho), dbl_mb(idelrho), dbl_mb(ihess),
820 & dbl_mb(irho), dbl_mb(idelrho), dbl_mb(ihess),
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| /dports/biology/molden/molden5.8/ |
| H A D | runjob.f | 6 common /gauopt/ ito,imo,ibo,itotc,imult,ibatch,ihess,itime, local
490 common /gauopt/ ito,imo,ibo,itotc,imult,ibatch,ihess,itime, local
509 common /gauopt/ ito,imo,ibo,itotc,imult,ibatch,ihess,itime, local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/mepgs/ |
| H A D | mepgs_drv.F | 3577 integer nels, npri, ihess, icoord, ihesst, ihesstcp,
3673 ihess = hess_ma ! simply reset ptr to dbl_mb
3675 call vib_dtrngl(dbl_mb(ihess),dbl_mb(ihesst),nat3,nat3)
3685 call vib_dsquar(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
3720 call vib_dsquar(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
3727 & dbl_mb(ihess),dbl_mb(ihesst),dbl_mb(icoord),
3738 call vib_eckart( dbl_mb(ihess), dbl_mb(ihessp), dbl_mb(ihesst),
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/mepgs/ |
| H A D | mepgs_drv.F | 3563 integer nels, npri, ihess, icoord, ihesst, ihesstcp,
3659 ihess = hess_ma ! simply reset ptr to dbl_mb
3661 call vib_dtrngl(dbl_mb(ihess),dbl_mb(ihesst),nat3,nat3)
3671 call vib_dsquar(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
3706 call vib_dsquar(dbl_mb(ihesst),dbl_mb(ihess),nat3,nat3)
3713 & dbl_mb(ihess),dbl_mb(ihesst),dbl_mb(icoord),
3724 call vib_eckart( dbl_mb(ihess), dbl_mb(ihessp), dbl_mb(ihesst),
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_input.F | 32 integer itload,ihess,latom,icomm,nfanal,iport,iguide,icentr
191 ihess=0
1060 ihess=1
1904 if(.not.rtdb_put(irtdb,'md:ihess',mt_int,1,ihess))
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