mirror of https://gitlab.com/QEF/q-e.git
iargc shouldn't be defined external (gfortran doesn't like it)
Same constants used in the rest of the code (please check!) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5434 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
3386dfcdb9
commit
e21bcf37ab
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@ -1,13 +1,13 @@
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PROGRAM X_Spectra
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#include "f_defs.h"
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USE kinds, only : DP
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USE constants, ONLY : degspin
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USE constants, ONLY : rytoev,pi,fpi
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USE io_global, ONLY : stdout,ionode,ionode_id ! Modules/io_global.f90
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USE io_files, ONLY : nd_nmbr, prefix, tmp_dir
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USE parser, ONLY : read_line
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USE cell_base, ONLY : bg, at, celldm
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USE global_version, ONLY : version_number
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use parameters, only : ntypx,lmaxx,npsx,lqmax
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use parameters, only : ntypx,lmaxx,lqmax
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USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
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USE ktetra, ONLY : nk1, nk2, nk3, k1, k2, k3, &
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ltetra, ntetra, tetra
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@ -64,11 +64,9 @@ PROGRAM X_Spectra
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!
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! ... local variables
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!
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real(kind=dp) ryd2eV, pi
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parameter(ryd2ev = 13.6058d0, pi = 3.141592653589793d0)
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logical terminator, show_status, wf_collect
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integer :: nargs,iiarg,ierr,ios,il,ibnd,ibnd_up,ibnd_dw,xm_r,nc_r,ncomp_max
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integer, external :: iargc
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integer :: iargc
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integer nt,nb,na,i,j,k,nrest,nline
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integer, allocatable :: ncalcv(:,:)
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INTEGER, ALLOCATABLE ::&
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@ -808,6 +806,7 @@ end program X_Spectra
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subroutine xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosity)
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USE constants, ONLY : fpi
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USE io_files, ONLY : nd_nmbr, prefix, tmp_dir, &
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nwordwfc, iunwfc
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USE io_global, ONLY : stdout ! Modules/io_global.f90
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@ -861,16 +860,15 @@ subroutine xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosi
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integer :: ipx,ipx_0,ipy,ipz,nline,nrest,npw_partial
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integer :: ncalcv(1,nks)
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integer :: paw_iltonhb(0:paw_lmaxkb,xspectra_paw_nhm, ntyp)
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real (dp) pref,prefb,pi,arg,v_of_0,xnorm_partial
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real (dp) pref,prefb,v_of_0,xnorm_partial
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real (dp) norm
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real (dp), allocatable :: aux(:)
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complex(kind=DP) :: ZDOTC
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complex(kind=DP), external :: ZDOTC
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complex(dp), allocatable :: paw_vkb_cplx(:,:)
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logical :: terminator
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real(dp) :: normps
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character(len=4) :: verbosity
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external ZDOTC
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external ZDSCAL
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complex(dp), allocatable :: psiwfc(:)
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@ -879,11 +877,8 @@ subroutine xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosi
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! Constant Definitions
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! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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pi=2.d0*dasin(1.d0)
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pref=sqrt(3.d0/2.d0)
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prefb=sqrt(3.d0)
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arg=sqrt(4.d0*pi)
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! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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! Variable allocation and initialization
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@ -1064,11 +1059,11 @@ subroutine xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosi
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pref*paw_vkb_cplx(1:npw,ipx+2)*cmplx(xepsilon(1), xepsilon(2))&
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+ pref*paw_vkb_cplx(1:npw,ipx+1)*cmplx(-xepsilon(1), xepsilon(2))&
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+prefb*paw_vkb_cplx(1:npw,ipx)*xepsilon(3) &
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)*xanes_dip(ip)/arg
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)*xanes_dip(ip)/sqrt(fpi)
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enddo
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psiwfc(1:npw)=psiwfc(1:npw)*sqrt(4*pi)/3.0
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psiwfc(1:npw)=psiwfc(1:npw)*sqrt(fpi)/3.0
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@ -1153,6 +1148,7 @@ subroutine xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,ver
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nwordwfc, iunwfc
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USE io_global, ONLY : stdout ! Modules/io_global.f90
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USE kinds, only : DP
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USE constants, only : pi
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use parameters, only : ntypx
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USE radial_grids, ONLY : ndmx
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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@ -1202,16 +1198,15 @@ subroutine xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,ver
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integer ncalcv(1,nks)
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integer paw_iltonhb(0:paw_lmaxkb,xspectra_paw_nhm, ntyp) !CG
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real (dp) pref,prefb,pi,arg,v_of_0,xnorm_partial
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real (dp) pref,prefb,v_of_0,xnorm_partial
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real (dp) norm,prefm2,prefm1,prefm0
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real (dp), allocatable :: aux(:)
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complex(kind=dp), allocatable :: psi(:)
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complex(kind=DP) :: ZDOTC
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complex(kind=DP), external :: ZDOTC
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complex(dp), allocatable :: paw_vkb_cplx(:,:)
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logical terminator
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real(dp) :: normps
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external ZDOTC
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external ZDSCAL
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complex(dp), allocatable :: psiwfc(:)
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@ -1224,7 +1219,6 @@ subroutine xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,ver
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! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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pi=2.d0*dasin(1.d0)
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prefm2=sqrt(3.0/40.0)/3.0
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prefm1=prefm2
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prefm0=2.0*sqrt(1.0/40.0)/3.0
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@ -1531,6 +1525,7 @@ end subroutine xanes_quadrupole
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subroutine lanczos (a,b,psi,ncalcv, terminator)
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USE kinds, only : DP
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USE constants, only : rytoev
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use wvfct, only: npwx,nbndx, nbnd,npw,igk,g2kin
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!use wavefunctions_module, ONLY : psic
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use becmod, ONLY:becp,rbecp
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@ -1553,8 +1548,7 @@ subroutine lanczos (a,b,psi,ncalcv, terminator)
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logical converge
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logical iconv
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integer ibnd,j,i,m
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real(kind=dp) norm,error,xemin_ryd,xemax_ryd,ryd2eV,xgamma_ryd
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parameter(ryd2ev = 13.6058d0)
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real(kind=dp) norm,error,xemin_ryd,xemax_ryd,xgamma_ryd
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complex(kind=dp):: ac,bc
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real(kind=dp), allocatable :: comp(:)
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complex(kind=dp), allocatable :: hpsi(:),u(:)
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@ -1572,9 +1566,9 @@ subroutine lanczos (a,b,psi,ncalcv, terminator)
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a(:)=0.d0
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b(:)=0.d0
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xemax_ryd=xemax/Ryd2eV
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xemin_ryd=xemin/Ryd2eV
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xgamma_ryd=xgamma/Ryd2eV
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xemax_ryd=xemax/rytoev
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xemin_ryd=xemin/rytoev
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xgamma_ryd=xgamma/rytoev
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iconv=.false.
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@ -1920,6 +1914,7 @@ end subroutine read_core_abs
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subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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USE kinds, only : DP
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USE constants, ONLY : rytoev, pi
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USE xspectra, only : xang_mom,xemax,xemin,xiabs,xnepoint,xgamma,xonly_plot
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!*apsi USE uspp_param, ONLY : psd !psd(ntypx) label for the atoms
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USE klist, ONLY : nelec, &
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@ -1944,8 +1939,7 @@ subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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integer ncalcv(1,nks)
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real(dp) a(xnitermax,1,nks),b(xnitermax,1,nks)
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real (dp) xnorm(1,nks)
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real(kind=dp) ryd2eV,alpha2,pi,core_energy
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parameter(ryd2ev = 13.6058d0)
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real(kind=dp) alpha2,core_energy
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integer :: i,ik,n,icoord !loops
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integer :: lmax
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real (dp) :: mygetK,e_1s,energy,de,mod_xgamma,xemax_ryd,xemin_ryd,xgamma_ryd
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@ -1959,8 +1953,6 @@ subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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! constant and initialization
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! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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pi=2.d0*dasin(1.d0)
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if(xonly_plot) then
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e_1s=core_energy !the K-edge in eV.
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else
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@ -1970,11 +1962,11 @@ subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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endif
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e_1s=e_1s/Ryd2eV !This is in Rydberg
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e_1s=e_1s/rytoeV !This is in Rydberg
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alpha2=4.d0*pi/137.04
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desmooth=cut_desmooth/ryd2ev ! This is in rydberg
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desmooth=cut_desmooth/rytoev ! This is in rydberg
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!
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! small output
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@ -1987,7 +1979,7 @@ subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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write( stdout,"(' Nb of energy points:',1x,i5)") xnepoint
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write( stdout,"(' Maximum energy (in eV):',1x,g20.12)") xemax !check
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write( stdout,"(' Minimum energy (in eV):',1x,g20.12)") xemin !check
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write( stdout,"(' Binding energy of the 1s level (in eV):',1x,g20.12)") -e_1s*Ryd2eV
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write( stdout,"(' Binding energy of the 1s level (in eV):',1x,g20.12)") -e_1s*rytoeV
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if( ionode ) then
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open (unit=277,file='xanes.dat',form='formatted',status='unknown')
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@ -2009,9 +2001,9 @@ subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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! I convert in Rydberg most of the relevant quantities
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!
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xemax_ryd=xemax/Ryd2eV+ef
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xemin_ryd=xemin/Ryd2eV+ef
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xgamma_ryd=xgamma/Ryd2eV
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xemax_ryd=xemax/rytoeV+ef
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xemin_ryd=xemin/rytoeV+ef
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xgamma_ryd=xgamma/rytoeV
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write(stdout,*) 'xemin(ryd)=',xemin_ryd
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write(stdout,*) 'xemax(ryd)=',xemax_ryd
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if (trim(gamma_mode).eq.'constant') then
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@ -2166,13 +2158,13 @@ subroutine plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy)
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do n=1,xnepoint
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energy=xemin_ryd+de*(n-1)
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Intensity_coord(:,n,:)=Intensity_coord(:,n,:)*(energy+e_1s)*alpha2 !
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write(277,'(2f14.8)') (energy-ef)*ryd2eV, Intensity_coord(1,n,1)
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write(277,'(2f14.8)') (energy-ef)*rytoeV, Intensity_coord(1,n,1)
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enddo
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elseif(nspin.eq.2) then
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do n=1,xnepoint
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energy=xemin_ryd+de*(n-1)
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Intensity_coord(:,n,:)=Intensity_coord(:,n,:)*(energy+e_1s)*alpha2 !
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write(277,'(4f14.8)') (energy-ef)*ryd2eV, &
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write(277,'(4f14.8)') (energy-ef)*rytoev, &
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Intensity_coord(1,n,1)+Intensity_coord(1,n,2),&
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Intensity_coord(1,n,1),Intensity_coord(1,n,2)
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enddo
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@ -2193,6 +2185,7 @@ end subroutine plot_xanes_dipole
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subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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USE kinds, only : DP
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USE constants, only: pi, rytoev
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USE xspectra, only : xang_mom,xemax,xemin,xiabs,xnepoint,xgamma,xonly_plot
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!*apsi USE uspp_param, ONLY : psd !psd(ntypx) label for the atoms
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USE klist, ONLY : nelec, &
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@ -2217,8 +2210,7 @@ subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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integer ncalcv(1,nks)
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real(dp) a(xnitermax,1,nks),b(xnitermax,1,nks)
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real (dp) xnorm(1,nks)
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real(kind=dp) ryd2eV,alpha2,pi,constantqua
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parameter(ryd2ev = 13.6058d0)
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real(kind=dp) alpha2,constantqua
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integer :: i,ik,n,icoord !loops
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integer :: lmax
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real (dp) :: mygetK,e_1s,energy,de,mod_xgamma,xemax_ryd,xemin_ryd,xgamma_ryd
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@ -2231,7 +2223,6 @@ subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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! constant and initialization
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! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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pi=2.d0*dasin(1.d0)
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constantqua=pi/(137.04*137.04*137.04)
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if(xonly_plot) then
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e_1s=core_energy !the K-edge in eV.
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@ -2240,9 +2231,9 @@ subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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e_1s=mygetK(upf(xiabs)%psd) !mygetK gets the K-edge in eV.
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!</CG>
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endif
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e_1s=e_1s/Ryd2eV !This is in Rydberg
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e_1s=e_1s/rytoeV !This is in Rydberg
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desmooth=cut_desmooth/ryd2ev ! This is in rydberg
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desmooth=cut_desmooth/rytoev ! This is in rydberg
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alpha2=4.d0*pi/137.04
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@ -2257,7 +2248,7 @@ subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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write( stdout,"(' Nb of energy points:',1x,i5)") xnepoint
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write( stdout,"(' Maximum energy (in eV):',1x,g20.12)") xemax !check
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write( stdout,"(' Minimum energy (in eV):',1x,g20.12)") xemin !check
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write( stdout,"(' Binding energy of the 1s level (in eV):',1x,g20.12)") -e_1s*Ryd2eV
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write( stdout,"(' Binding energy of the 1s level (in eV):',1x,g20.12)") -e_1s*rytoev
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if( ionode ) then
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@ -2278,9 +2269,9 @@ subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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! I convert in Rydberg most of the relevant quantities
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!
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xemax_ryd=xemax/Ryd2eV+ef
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xemin_ryd=xemin/Ryd2eV+ef
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xgamma_ryd=xgamma/Ryd2eV
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xemax_ryd=xemax/rytoev+ef
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xemin_ryd=xemin/rytoev+ef
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xgamma_ryd=xgamma/rytoev
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write(stdout,*) 'xemin(ryd)=',xemin_ryd
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write(stdout,*) 'xemax(ryd)=',xemax_ryd
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@ -2437,13 +2428,13 @@ subroutine plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy)
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do n=1,xnepoint
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energy=xemin_ryd+de*(n-1)
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Intensity_tot(n,:)=Intensity_tot(n,:)*(energy+e_1s)*(energy+e_1s)*(energy+e_1s)*constantqua !normalized
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write(277,'(2f14.8)') (energy-ef)*ryd2eV,Intensity_tot(n,:)
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write(277,'(2f14.8)') (energy-ef)*rytoev,Intensity_tot(n,:)
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enddo
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elseif(nspin.eq.2) then
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do n=1,xnepoint
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energy=xemin_ryd+de*(n-1)
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Intensity_tot(n,:)=Intensity_tot(n,:)*(energy+e_1s)*(energy+e_1s)*(energy+e_1s)*constantqua !normalized
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write(277,'(4f14.8)') (energy-ef)*ryd2eV,Intensity_tot(n,1)+Intensity_tot(n,2),&
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write(277,'(4f14.8)') (energy-ef)*rytoev,Intensity_tot(n,1)+Intensity_tot(n,2),&
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Intensity_tot(n,1),Intensity_tot(n,2)
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enddo
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endif
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@ -2650,6 +2641,7 @@ end function green
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subroutine check_paw_projectors(xiabs)
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USE kinds, only : DP
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USE constants, only : pi
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USE paw_gipaw, only : &
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paw_lmaxkb, &
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paw_recon
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@ -2666,12 +2658,10 @@ subroutine check_paw_projectors(xiabs)
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integer xiabs
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! internal
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integer :: nr,nrc,ip,jp,lmax,l,ip_l,jtyp,n1,n2,nrs,ndm,ih,jh
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real(dp) :: pi,overlap,rexx,overlap2
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real(dp) :: overlap,rexx,overlap2
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real (dp), allocatable :: aux(:),f(:,:)
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real(dp) , allocatable :: s(:,:),e(:),v(:,:)
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pi=2.d0*dasin(1.d0)
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allocate(aux(rgrid(xiabs)%mesh)) !allocation too big, it needs only up to msh
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allocate(f(rgrid(xiabs)%mesh,2)) !allocation too big, it needs only up to msh
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Loading…
Reference in New Issue