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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/
H A Dbs.awk13 if ($1=="lattice" && $2=="parameter" && nr==0 ) {alat= $5*0.52917720859}
16 print "* dup ",$4*alat,$5*alat,$6*alat}
17 if ($1=="a(2)" && nr==0) {print "* dup ",$4*alat,$5*alat,$6*alat}
18 if ($1=="a(3)" && nr==0) {print "* dup ",$4*alat,$5*alat,$6*alat;
36 $2, $(NF-3)*alat, $(NF-2)*alat, $(NF-1)*alat, $1)
H A Dqeout2axsf.sh23 alat=$( grep 'alat\|a_0' ${filename} | \
29 string=$( cat ${filename} | awk -v code=${code} -v alat=${alat} ' \
57 -v alat=${alat} -v niter=${niter} ' \
79 printf "\nalat = %12.8f Bohr\n" ${alat}
82 tail -n ${nat} ${filename}.axsf | awk -v alat=${alat} ' \
H A Dcell2ibrav.f9018 REAL(DP) :: a(3,3), omega, e(3,3), alat variable
26 READ(*,*,iostat=ios) alat
27 IF(ios/=0) alat=1._dp
30 CALL at2celldm (ibrav,alat,a(:,1), a(:,2), a(:,3),celldm)
45 WRITE(*,'(3f15.8)') e(:,1)/alat
46 WRITE(*,'(3f15.8)') e(:,2)/alat
47 WRITE(*,'(3f15.8)') e(:,3)/alat
52 WRITE(*,'("Discrepancy old/new in bohr = ", f12.6)') DSQRT(SUM((a*alat-e)**2))
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dxsf.f9020 real(DP) :: alat, tau (3, nat), at (3, 3) local
27 at1(j,i) = at(j,i)*alat*BOHR_RADIUS_ANGS
40 tau(1,n)*alat*BOHR_RADIUS_ANGS, &
41 tau(2,n)*alat*BOHR_RADIUS_ANGS, &
42 tau(3,n)*alat*BOHR_RADIUS_ANGS
54 (rho, nr1, nr2, nr3, nr1x, nr2x, nr3x, at, alat, ounit) argument
59 real(DP) :: alat, at (3, 3), rho(nr1x,nr2x,nr3x) local
76 WRITE(ounit,'(3f12.6)') (BOHR_RADIUS_ANGS*alat*at(i,2),i=1,3)
78 WRITE(ounit,'(3f12.6)') (BOHR_RADIUS_ANGS*alat*at(i,3),i=1,3)
123 real(DP) :: m1, m2, alat, x0(3), e1(3), e2(3), rho(2, nx, ny) local
[all …]
H A Dcell_base.f9031 REAL(DP) :: alat = 0.0_DP variable
191 alat = celldm( 1 )
198 celldm(1) = alat
200 at(:,:) = at(:,:) / alat
225 alat = celldm(1)
226 at(:,:) = at(:,:) / alat
236 tpiba = 2.0_DP * pi / alat
590 h(:,:) = at(:,:)*alat
592 ainv(1,:) = bg(:,1)/alat
593 ainv(2,:) = bg(:,2)/alat
[all …]
H A Dmm_dispersion.f9069 USE cell_base , ONLY : alat, omega
273 r_cut = lon_rcut / alat
298 FUNCTION energy_london ( alat , nat , ityp , at , bg , tau )
337 REAL ( DP ) , INTENT ( IN ) :: alat , tau (3, nat) , & local
370 dist = alat * sqrt ( dist2 ( nr ) )
408 FUNCTION force_london ( alat , nat , ityp , at , bg , tau )
441 REAL ( DP ) , INTENT ( IN ) :: alat , tau (3, nat) , & local
481 dist = alat * sqrt ( dist2 ( nr ) )
496 r ( ipol , nr ) * alat / dist )
597 dist = alat * sqrt ( dist2 ( nr ) )
[all …]
H A Dgenerate_function.f90152 length = ABS( at(axis,axis) * alat )
155 length = ABS( at(axis,axis) * alat )
160 spr2 = ( spread / alat )**2
255 length = ABS( at(axis,axis) * alat )
258 length = ABS( at(axis,axis) * alat )
263 spr2 = ( spread / alat )**2
376 dist = SQRT(SUM( r * r )) * alat
459 dist = SQRT(SUM( r * r )) * alat
708 USE cell_base, ONLY : at, bg, alat
760 axis = axis * alat
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dcube.f9062 WRITE(ounit,'(I5,3F12.6)') nr1, (alat*at(i,1)/dble(nr1),i=1,3)
63 WRITE(ounit,'(I5,3F12.6)') nr2, (alat*at(i,2)/dble(nr2),i=1,3)
77 inpos = alat * matmul( at, tpos )
102 real(dp), intent(in) :: alat, tau(3,nat) local
124 write(stdout,'(5X,''Bounding box= ['',F12.4,'','',F12.4,'']'')') bbmin(1)*alat, bbmax(1)*alat
125 write(stdout,'(5X,'' ['',F12.4,'','',F12.4,'']'')') bbmin(2)*alat, bbmax(2)*alat
126 write(stdout,'(5X,'' ['',F12.4,'','',F12.4,'']'')') bbmin(3)*alat, bbmax(3)*alat
150 write(ounit,'(i5,3f12.6)') natoms, x0(:)*alat
151 write(ounit,'(i5,3f12.6)') nx, alat*m1*e1(:)/dble(nx)
152 write(ounit,'(i5,3f12.6)') ny, alat*m2*e2(:)/dble(ny)
[all …]
/dports/comms/predict/predict-2.2.7/default/
H A Dpredict.db3 No alat, alon
12 No alat, alon
31 No alat, alon
55 No alat, alon
84 No alat, alon
93 No alat, alon
107 No alat, alon
116 No alat, alon
140 No alat, alon
149 No alat, alon
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Deip_silicon.F680 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
681 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
682 rxyz0(3, iat) = MODULO(MODULO(rxyz0(3, iat), alat(3)), alat(3))
706 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
707 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
708 rxyz0(3, iat) = MODULO(MODULO(rxyz0(3, iat), alat(3)), alat(3))
1846 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
1847 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
1872 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
1873 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Deip_silicon.F680 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
681 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
682 rxyz0(3, iat) = MODULO(MODULO(rxyz0(3, iat), alat(3)), alat(3))
706 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
707 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
708 rxyz0(3, iat) = MODULO(MODULO(rxyz0(3, iat), alat(3)), alat(3))
1846 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
1847 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
1872 rxyz0(1, iat) = MODULO(MODULO(rxyz0(1, iat), alat(1)), alat(1))
1873 rxyz0(2, iat) = MODULO(MODULO(rxyz0(2, iat), alat(2)), alat(2))
[all …]
/dports/science/siesta/siesta-4.1.5/Util/Vibra/Src/
H A Dklines.f101 . alat,
129 alat = fdf_physical( 'LatticeConstant', 0.d0, 'Bohr' )
130 if (alat .eq. 0.d0) then
143 ucell(1,i) = fdf_bvalues(pline,1) * alat
144 ucell(2,i) = fdf_bvalues(pline,2) * alat
145 ucell(3,i) = fdf_bvalues(pline,3) * alat
152 ucell(i,i) = alat
186 kpoint(1,nk) = fdf_bvalues(pline,2) * pi / alat
187 kpoint(2,nk) = fdf_bvalues(pline,3) * pi / alat
188 kpoint(3,nk) = fdf_bvalues(pline,4) * pi / alat
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dadd_gatefield.f9025 USE cell_base, ONLY : alat, at, omega, bg
94 area = ABS((at(1,1)*at(2,2)-at(2,1)*at(1,2))*alat**2)
109 …ion_dipole = ion_dipole+zvia*(mopopla(zgate,tvectb,.true.)+1/6)*(alat/bmod)*(fpi/omega) !the linea…
115 etotgatefield = etotgatefield - e2 * (nelec-ionic_charge) * gateamp * (alat/bmod) / 6.0
176 (- (nelec-ionic_charge) * gateamp * (alat/bmod) / 6.0)
242 value = gateamp * e2 * ( mopopla(zgate,gatearg,.true.) + 1.0/6.0 ) * (alat/bmod) &
245 value = gateamp * e2 * ( mopopla(zgate,gatearg,.true.) + 1.0/6.0 ) * (alat/bmod) &
255 value = gateamp * e2 * ( mopopla(zgate,gatearg,.true.) + 1.0/6.0 ) * (alat/bmod) &
259 value = gateamp * e2 * ( mopopla(zgate,gatearg,.true.) + 1.0/6.0 ) * (alat/bmod) &
267 value = gateamp * e2 * ( mopopla(zgate,gatearg,.true.) + 1.0/6.0 ) * (alat/bmod)
[all …]
H A Ddynamics_module.f90360 ekin = ekin*alat**2
361 kstress = kstress * alat**2 / omega
378 alat = chi**(1.D0/3.D0) * alat
528 vel(:,:) = vel(:,:) / alat
693 USE cell_base, ONLY : alat
817 USE cell_base, ONLY : alat
1008 USE cell_base, ONLY : alat
1165 USE cell_base, ONLY : alat
1175 tau(:,ia) = pbc( tau(:,ia) * alat ) / alat
1338 USE cell_base, ONLY : alat
[all …]
H A Doutput_tau.f9016 USE cell_base, ONLY : alat, at, bg, omega, cell_units
52 WRITE( stdout, '(/"CELL_PARAMETERS (alat=",f12.8,")")') alat
56 WRITE( stdout, '(3F14.9)') ( ( at(i,k) * alat, i = 1, 3), k = 1, 3 )
60 ( ( at(i,k) * alat * bohr_radius_angs, i = 1, 3), k = 1, 3 )
62 WRITE( stdout, '(/"CELL_PARAMETERS (alat=",f12.8,")")') alat
78 tau_out(:,:) = tau_out(:,:) * alat
90 tau_out(:,:) = tau_out(:,:) * alat * bohr_radius_angs
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dmakov_payne.f9023 USE cell_base, ONLY : at, bg, omega, alat, ibrav
125 rgx(i)=DBLE(i-1)*usunx*alat
128 rgy(i)=DBLE(i-1)*usuny*alat
131 rgz(i)=DBLE(i-1)*usunz*alat
157 rgx(i)=(rgx(i)-R0(1))-alat*anint( (rgx(i)-R0(1))/alat )
160 rgy(i)=(rgy(i)-R0(2))-alat*anint( (rgy(i)-R0(2))/alat )
163 rgz(i)=(rgz(i)-R0(3))-alat*anint( (rgz(i)-R0(3))/alat )
202 charge_el=charge_el*alat**3/DBLE(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)
203 dipole_el=dipole_el*alat**3/DBLE(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)
243 corr1 = - 2.8373D0 / alat * charge**2 / 2.0D0
[all …]
H A Dsmallbox.f9036 SUBROUTINE small_box_set( alat, omega, at, rat1, rat2, rat3, tprint ) argument
40 REAL(DP), INTENT(IN) :: alat, omega, at(3,3), rat1, rat2, rat3 local
43 alatb = alat * rat1
46 atb(:,1) = at(:,1)*alat * rat1 / alatb
47 atb(:,2) = at(:,2)*alat * rat2 / alatb
48 atb(:,3) = at(:,3)*alat * rat3 / alatb
/dports/science/py-ase/ase-3.22.0/ase/io/
H A Despresso.py521 alat = None
522 cell, cell_alat = get_cell_parameters(card_lines, alat=alat)
540 card_lines, n_atoms=data['system']['nat'], cell=cell, alat=alat)
596 alat = system['a']
633 a_prime = alat / 3**0.5
695 return alat, cell
796 if alat is None:
920 elif alat is None:
923 cell_units = alat
924 elif alat is None:
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example19/reference/
H A Ddiam.ahc.fine.out113 lattice parameter (alat) = 6.6400 a.u.
129 crystal axes: (cart. coord. in units of alat)
214 lattice parameter (alat) = 6.6400 a.u.
228 crystal axes: (cart. coord. in units of alat)
315 lattice parameter (alat) = 6.6400 a.u.
331 crystal axes: (cart. coord. in units of alat)
410 lattice parameter (alat) = 6.6400 a.u.
424 crystal axes: (cart. coord. in units of alat)
527 crystal axes: (cart. coord. in units of alat)
620 crystal axes: (cart. coord. in units of alat)
[all …]
H A Ddiam.ahc.coarse.out76 lattice parameter (alat) = 6.6400 a.u.
92 crystal axes: (cart. coord. in units of alat)
179 lattice parameter (alat) = 6.6400 a.u.
193 crystal axes: (cart. coord. in units of alat)
280 lattice parameter (alat) = 6.6400 a.u.
296 crystal axes: (cart. coord. in units of alat)
377 lattice parameter (alat) = 6.6400 a.u.
391 crystal axes: (cart. coord. in units of alat)
494 crystal axes: (cart. coord. in units of alat)
589 crystal axes: (cart. coord. in units of alat)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/FFTXlib/
H A Dgen_test_params.py28 alat = match_alat.findall(data) variable
32 if len(alat[0]) == 0 or len(nbnd[0]) == 0 or len(ewfc[0]) == 0 or len(erho[0]) == 0:
34 alat = alat[0][0]; nbnd=nbnd[0][0]; ewfc=ewfc[0][0];erho=erho[0][0] variable
43 a1 = [float(x)*float(alat) for x in lines[i+1].split()[3:6]]
44 a2 = [float(x)*float(alat) for x in lines[i+2].split()[3:6]]
45 a3 = [float(x)*float(alat) for x in lines[i+3].split()[3:6]]
/dports/science/cdcl/dcl-5.4.8-C/demo/grph1/scpack/
H A Dscpkt6.c42 static real alat[37], alon[37]; in MAIN__() local
61 alat[j - 1] = (j - 1) * 180.f / 36 + 0.f; in MAIN__()
92 yp[0] = alat[j - 1]; in MAIN__()
95 yp[1] = alat[j]; in MAIN__()
98 yp[2] = alat[j]; in MAIN__()
103 yp[0] = alat[j]; in MAIN__()
106 yp[1] = alat[j - 1]; in MAIN__()
109 yp[2] = alat[j - 1]; in MAIN__()
/dports/science/lammps/lammps-stable_29Sep2021/tools/createatoms/
H A DcreateAtoms.f90 vol=alat(1)*alat(2)*alat(3)
91 xnorm=sqrt((xrot(1)*alat(2)*alat(3))**2+
92 * (xrot(2)*alat(1)*alat(3))**2+
93 * (xrot(3)*alat(1)*alat(2))**2)
94 ynorm=sqrt((yrot(1)*alat(2)*alat(3))**2+
95 * (yrot(2)*alat(1)*alat(3))**2+
96 * (yrot(3)*alat(1)*alat(2))**2)
97 znorm=sqrt((zrot(1)*alat(2)*alat(3))**2+
98 * (zrot(2)*alat(1)*alat(3))**2+
99 * (zrot(3)*alat(1)*alat(2))**2)
[all …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dget_kpoints_scale.f9025 real(dp) :: alat local
34 alat = fdf_get( 'LatticeConstant', 0.0_dp, 'Bohr' )
35 if (alat .eq. 0.0_dp) then
44 trim(block_string) // ":", alat, " Bohr"
49 rcell(i,i) = pi/alat
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_ahc_diam/
H A Dbenchmark.out.git.inp=diam.ahc2.in.args=254 lattice parameter (alat) = 6.6400 a.u.
70 crystal axes: (cart. coord. in units of alat)
159 lattice parameter (alat) = 6.6400 a.u.
173 crystal axes: (cart. coord. in units of alat)
294 lattice parameter (alat) = 6.6400 a.u.
310 crystal axes: (cart. coord. in units of alat)
390 lattice parameter (alat) = 6.6400 a.u.
404 crystal axes: (cart. coord. in units of alat)
541 crystal axes: (cart. coord. in units of alat)
635 crystal axes: (cart. coord. in units of alat)
[all …]

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