/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/ |
H A D | bs.awk | 13 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, $1)
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H A D | qeout2axsf.sh | 23 alat=$( 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} ' \
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H A D | cell2ibrav.f90 | 18 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))
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | xsf.f90 | 20 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 …]
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H A D | cell_base.f90 | 31 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 …]
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H A D | mm_dispersion.f90 | 69 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 …]
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H A D | generate_function.f90 | 152 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | cube.f90 | 62 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 …]
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/dports/comms/predict/predict-2.2.7/default/ |
H A D | predict.db | 3 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | eip_silicon.F | 680 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | eip_silicon.F | 680 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 …]
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/dports/science/siesta/siesta-4.1.5/Util/Vibra/Src/ |
H A D | klines.f | 101 . 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | add_gatefield.f90 | 25 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 …]
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H A D | dynamics_module.f90 | 360 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 …]
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H A D | output_tau.f90 | 16 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | makov_payne.f90 | 23 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 …]
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H A D | smallbox.f90 | 36 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
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/dports/science/py-ase/ase-3.22.0/ase/io/ |
H A D | espresso.py | 521 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example19/reference/ |
H A D | diam.ahc.fine.out | 113 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 …]
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H A D | diam.ahc.coarse.out | 76 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/FFTXlib/ |
H A D | gen_test_params.py | 28 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]]
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/dports/science/cdcl/dcl-5.4.8-C/demo/grph1/scpack/ |
H A D | scpkt6.c | 42 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__()
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/dports/science/lammps/lammps-stable_29Sep2021/tools/createatoms/ |
H A D | createAtoms.f | 90 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 …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | get_kpoints_scale.f90 | 25 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_ahc_diam/ |
H A D | benchmark.out.git.inp=diam.ahc2.in.args=2 | 54 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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