/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/ |
H A D | periodic_table.f90 | 97 ptable(0) % amass = z 108 ptable(1) % amass = 1.00797_dbl 119 ptable(2) % amass = 4.00260_dbl 130 ptable(3) % amass = 6.93900_dbl 141 ptable(4) % amass = 9.01220_dbl 152 ptable(5) % amass = 10.81100_dbl 163 ptable(6) % amass = 12.01115_dbl 174 ptable(7) % amass = 14.00670_dbl 185 ptable(8) % amass = 15.99940_dbl 196 ptable(9) % amass = 18.99840_dbl [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/ |
H A D | periodic_table.f90 | 97 ptable(0) % amass = z 108 ptable(1) % amass = 1.00797_dbl 119 ptable(2) % amass = 4.00260_dbl 130 ptable(3) % amass = 6.93900_dbl 141 ptable(4) % amass = 9.01220_dbl 152 ptable(5) % amass = 10.81100_dbl 163 ptable(6) % amass = 12.01115_dbl 174 ptable(7) % amass = 14.00670_dbl 185 ptable(8) % amass = 15.99940_dbl 196 ptable(9) % amass = 18.99840_dbl [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/ |
H A D | periodic_table.F | 110 IF (PRESENT(amass)) amass = ptable(ielem_found)%amass 129 ptable(0)%amass = z 139 ptable(1)%amass = 1.00794_dp 159 ptable(3)%amass = 6.941_dp 179 ptable(5)%amass = 10.811_dp 189 ptable(6)%amass = 12.0107_dp 199 ptable(7)%amass = 14.0067_dp 209 ptable(8)%amass = 15.9994_dp 429 ptable(30)%amass = 65.38_dp 449 ptable(32)%amass = 72.64_dp [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/common/ |
H A D | periodic_table.F | 110 IF (PRESENT(amass)) amass = ptable(ielem_found)%amass 129 ptable(0)%amass = z 139 ptable(1)%amass = 1.00794_dp 159 ptable(3)%amass = 6.941_dp 179 ptable(5)%amass = 10.811_dp 189 ptable(6)%amass = 12.0107_dp 199 ptable(7)%amass = 14.0067_dp 209 ptable(8)%amass = 15.9994_dp 429 ptable(30)%amass = 65.38_dp 449 ptable(32)%amass = 72.64_dp [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/drdy/ |
H A D | tranf.F | 2 Subroutine drdy_tranf (iop,ndim,n3,amass,f) argument 6 Double Precision f(ndim,ndim),amass(n3) local 17 f(j,i) = f(j,i)/(amass(i)*amass(j)) 23 f(j,i) = f(j,i)*amass(i)*amass(j)
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H A D | trans.F | 2 Subroutine drdy_trans (iop,n3,amass,x,dx) argument 7 Double Precision x(n3),dx(n3),amass(n3) local 18 dx(i) = dx(i)*amass(i) 19 x(i) = x(i)/amass(i) 23 dx(i) = dx(i)/amass(i) 24 x(i) = x(i)*amass(i)
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H A D | pot2.F | 2 Subroutine drdy_pot2 (x,v,dx,fmat,hess,xs,amass, 11 * hess(maxbar),xs(ndim),amass(ndim) 14 Call drdy_trans (2,ndim,amass,x,dx) 19 Call drdy_trans (1,ndim,amass,x,dx) 21 Call drdy_tranf (1,maxdim,ndim,amass,fmat)
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H A D | potsp.F | 2 Subroutine drdy_potsp (x,vsp,dx,amass,natom,ndim) 9 Double Precision x(ndim),vsp,dx(ndim),amass(ndim) 13 Call drdy_trans (2,ndim,amass,x,dx) 18 Call drdy_trans (1,ndim,amass,x,dx)
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H A D | pot1.F | 2 Subroutine drdy_pot1 (x,v,dx,xs,amass,natom,ndim) 9 Double Precision x(ndim),v,dx(ndim),xs(ndim),amass(ndim) 13 Call drdy_trans (2,ndim,amass,x,dx) 18 Call drdy_trans (1,ndim,amass,x,dx)
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H A D | path2.F | 33 call drdy_pmlqa (n3tm,n3,nbar,x,dx,f,hess,amass,dels, 41 call drdy_pmclqa (n3tm,n3,nbar,x,dx,f,fold,hess,amass, 48 call drdy_pmcube (n3tm,n3,x,dx,f,fold,amass,dels,delsf, 51 call drdy_center (natom,n3,amass,x,scr1) 57 Call drdy_pot1 (x,v,dx,scr1,amass,natom,n3) 70 Call drdy_pot2 (x,v,dx,f,hess,scr1,amass,natom,n3,n3tm, 100 call drdy_potsp(x,vspc,scr1,amass,natom,n3)
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H A D | drdy_center.F | 2 Subroutine drdy_center (natom,n3,amass,x,xcm) 12 Double Precision x(n3),xcm(3),amass(n3) 27 t = amass(ii+1) 39 x(i) = x(i) - amass(i)*xcm(ii)/xmtot
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/drdy/ |
H A D | trans.F | 2 Subroutine drdy_trans (iop,n3,amass,x,dx) 7 Double Precision x(n3),dx(n3),amass(n3) 18 dx(i) = dx(i)*amass(i) 19 x(i) = x(i)/amass(i) 23 dx(i) = dx(i)/amass(i) 24 x(i) = x(i)*amass(i)
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H A D | tranf.F | 2 Subroutine drdy_tranf (iop,ndim,n3,amass,f) 6 Double Precision f(ndim,ndim),amass(n3) 17 f(j,i) = f(j,i)/(amass(i)*amass(j)) 23 f(j,i) = f(j,i)*amass(i)*amass(j)
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H A D | pot2.F | 2 Subroutine drdy_pot2 (x,v,dx,fmat,hess,xs,amass, 11 * hess(maxbar),xs(ndim),amass(ndim) 14 Call drdy_trans (2,ndim,amass,x,dx) 19 Call drdy_trans (1,ndim,amass,x,dx) 21 Call drdy_tranf (1,maxdim,ndim,amass,fmat)
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H A D | potsp.F | 2 Subroutine drdy_potsp (x,vsp,dx,amass,natom,ndim) 9 Double Precision x(ndim),vsp,dx(ndim),amass(ndim) 13 Call drdy_trans (2,ndim,amass,x,dx) 18 Call drdy_trans (1,ndim,amass,x,dx)
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H A D | pot1.F | 2 Subroutine drdy_pot1 (x,v,dx,xs,amass,natom,ndim) 9 Double Precision x(ndim),v,dx(ndim),xs(ndim),amass(ndim) 13 Call drdy_trans (2,ndim,amass,x,dx) 18 Call drdy_trans (1,ndim,amass,x,dx)
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H A D | path2.F | 33 call drdy_pmlqa (n3tm,n3,nbar,x,dx,f,hess,amass,dels, 41 call drdy_pmclqa (n3tm,n3,nbar,x,dx,f,fold,hess,amass, 48 call drdy_pmcube (n3tm,n3,x,dx,f,fold,amass,dels,delsf, 51 call drdy_center (natom,n3,amass,x,scr1) 57 Call drdy_pot1 (x,v,dx,scr1,amass,natom,n3) 70 Call drdy_pot2 (x,v,dx,f,hess,scr1,amass,natom,n3,n3tm, 100 call drdy_potsp(x,vspc,scr1,amass,natom,n3)
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H A D | drdy_center.F | 2 Subroutine drdy_center (natom,n3,amass,x,xcm) 12 Double Precision x(n3),xcm(3),amass(n3) 27 t = amass(ii+1) 39 x(i) = x(i) - amass(i)*xcm(ii)/xmtot
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Q/ |
H A D | pspw_Q.F | 140 real*8 psp_zv(*),amass(*) 176 call pspw_Q_cm(n1,ks1,amass,rion,rw1_cm) 383 real*8 psp_zv(*),amass(*) 482 real*8 amass(*) 629 subroutine pspw_Q_cm(n,ks,amass,rion,rcm) argument 632 real*8 amass(*),rion(3,*),rcm(3) local 644 rcm(1) = rcm(1) + amass(kk)*rion(1,kk) 645 rcm(2) = rcm(2) + amass(kk)*rion(2,kk) 647 m = m + amass(kk) 666 real*8 amass(*),rion(3,*),rcm(3) local [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Q/ |
H A D | pspw_Q.F | 140 real*8 psp_zv(*),amass(*) 176 call pspw_Q_cm(n1,ks1,amass,rion,rw1_cm) 383 real*8 psp_zv(*),amass(*) 480 real*8 amass(*) 627 subroutine pspw_Q_cm(n,ks,amass,rion,rcm) argument 630 real*8 amass(*),rion(3,*),rcm(3) local 642 rcm(1) = rcm(1) + amass(kk)*rion(1,kk) 643 rcm(2) = rcm(2) + amass(kk)*rion(2,kk) 645 m = m + amass(kk) 664 real*8 amass(*),rion(3,*),rcm(3) local [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | dynmat.f90 | 92 real(DP) :: amass(ntypx), amass_(ntypx), eps0(3,3), a0, omega, & variable 101 namelist /input/ amass, asr, axis, fildyn, filout, filmol, filxsf, & local 118 amass(:)=0.0d0 130 CALL mp_bcast(amass,ionode_id, world_comm) 169 IF (amass(nt) <= 0.0d0) amass(nt)=amass_(nt) 177 IF (amass(nt) <= 0.0d0) amass(nt)=amass_(nt)/amu_ry 198 CALL dyndiag(nat,ntyp,amass,ityp,dyn,w2,z) 210 CALL write_eigenvectors (nat,ntyp,amass,ityp,q_,w2,z,15)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/GRID_recover_example/ |
H A D | run_example_2 | 151 amass(1)=26.98, 152 amass(2)=74.92, 171 amass(1)=26.98, 172 amass(2)=74.92, 190 amass(1)=26.98, 191 amass(2)=74.92, 215 asr='simple', amass(1)=26.98, amass(2)=74.922, 285 asr='simple', dos=.true. amass(1)=26.98, amass(2)=74.922,
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H A D | run_example | 150 amass(1)=26.98, 151 amass(2)=74.92, 180 amass(1)=26.98, 181 amass(2)=74.92, 218 amass(1)=26.98, 219 amass(2)=74.92, 261 amass(1)=26.98, 262 amass(2)=74.92, 286 asr='simple', amass(1)=26.98, amass(2)=74.922, 354 asr='simple', dos=.true. amass(1)=26.98, amass(2)=74.922,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example18/ |
H A D | run_example | 141 amass(1) = 58.933194, 142 amass(2) = 15.999, 143 amass(3) = 6.94, 161 amass(1) = 58.933194, 162 amass(2) = 15.999, 163 amass(3) = 6.94,
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/dports/science/tinker/tinker/source/ |
H A D | mdinit.f | 49 real*8 amass,gmass local 352 amass = mass(i) 353 if (use(i) .and. amass.ne.0.0d0) then 354 speed = maxwell (amass,kelvin) 369 amass = mass(i) 370 if (use(i) .and. amass.ne.0.0d0) then 372 aalt(j,i) = -ekcal * derivs(j,i) / amass 387 amass = mass(i) 388 if (use(i) .and. amass.ne.0.0d0) then 389 speed = maxwell (amass,kelvin) [all …]
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