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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/
H A Dperiodic_table.f9097 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/
H A Dperiodic_table.f9097 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Dperiodic_table.F110 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/common/
H A Dperiodic_table.F110 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/drdy/
H A Dtranf.F2 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)
H A Dtrans.F2 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)
H A Dpot2.F2 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)
H A Dpotsp.F2 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)
H A Dpot1.F2 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)
H A Dpath2.F33 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)
H A Ddrdy_center.F2 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/drdy/
H A Dtrans.F2 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)
H A Dtranf.F2 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)
H A Dpot2.F2 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)
H A Dpotsp.F2 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)
H A Dpot1.F2 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)
H A Dpath2.F33 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)
H A Ddrdy_center.F2 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Q/
H A Dpspw_Q.F140 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Q/
H A Dpspw_Q.F140 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Ddynmat.f9092 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/GRID_recover_example/
H A Drun_example_2151 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,
H A Drun_example150 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,
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example18/
H A Drun_example141 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,
/dports/science/tinker/tinker/source/
H A Dmdinit.f49 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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