mirror of https://gitlab.com/QEF/q-e.git
- File mp_buffers.f90 and ptoolkit.f90 moved to Module directory
- Some common parameters that were defined in different places for different codes, has been move to Modules/parameters git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon
parent
b371f3eea6
commit
c5443ef48e
|
|
@ -649,7 +649,7 @@
|
|||
! nfft=1 add real part of qv(r) to real part of array vr(r)
|
||||
! nfft=2 add imaginary part of qv(r) to real part of array vr(r)
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: natx, nsx
|
||||
use parm
|
||||
use parmb
|
||||
#ifdef __PARA
|
||||
|
|
@ -703,7 +703,7 @@
|
|||
! add array qv(r) on box grid to array v(r) on dense grid
|
||||
! irb : position of the box in the dense grid
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, natx
|
||||
use parm
|
||||
use parmb
|
||||
#ifdef __PARA
|
||||
|
|
@ -758,7 +758,7 @@
|
|||
! nfft=1 (2): use real (imaginary) part of qv(r)
|
||||
! Parallel execution: remember to sum the contributions from other nodes
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, natx
|
||||
use parm
|
||||
use parmb
|
||||
#ifdef __PARA
|
||||
|
|
@ -940,7 +940,7 @@
|
|||
use ions_module
|
||||
!
|
||||
implicit none
|
||||
real(kind=8) tau(3,nax,nsp), cdm(3)
|
||||
real(kind=8) tau(3,natx,nsp), cdm(3)
|
||||
! local variables
|
||||
real(kind=8) tmas
|
||||
integer is,i,ia
|
||||
|
|
@ -1521,7 +1521,7 @@
|
|||
use dqgb_mod
|
||||
implicit none
|
||||
! input
|
||||
integer, intent(in) :: irb(3,nax,nsx)
|
||||
integer, intent(in) :: irb(3,natx,nsx)
|
||||
real(kind=8), intent(in):: rhovan(nat,nhx*(nhx+1)/2,nspin), &
|
||||
& rhor(nnr,nspin)
|
||||
complex(kind=8), intent(in):: eigrb(ngb,nas,nsp), rhog(ng,nspin)
|
||||
|
|
@ -2021,14 +2021,14 @@
|
|||
#endif
|
||||
implicit none
|
||||
! input
|
||||
integer, intent(in) :: irb(3,nax,nsx)
|
||||
integer, intent(in) :: irb(3,natx,nsx)
|
||||
complex(kind=8), intent(in):: eigrb(ngb,nas,nsp)
|
||||
real(kind=8), intent(in) :: vxc(nnr,nspin)
|
||||
! output
|
||||
real(kind=8), intent(inout):: fion1(3,nax,nsx)
|
||||
real(kind=8), intent(inout):: fion1(3,natx,nsx)
|
||||
! local
|
||||
integer iss, ix, ig, is, ia, nfft, irb3, imin3, imax3
|
||||
real(kind=8) fcc(3,nax,nsx), fac, boxdotgrid
|
||||
real(kind=8) fcc(3,natx,nsx), fac, boxdotgrid
|
||||
complex(kind=8) ci, facg
|
||||
external boxdotgrid
|
||||
!
|
||||
|
|
@ -2036,7 +2036,7 @@
|
|||
call tictac(21,0)
|
||||
ci = (0.d0,1.d0)
|
||||
fac = omega/dfloat(nr1*nr2*nr3*nspin)
|
||||
call zero(3*nax*nsp,fcc)
|
||||
call zero(3*natx*nsp,fcc)
|
||||
do is=1,nsp
|
||||
if (ifpcor(is).eq.0) go to 10
|
||||
#ifdef __PARA
|
||||
|
|
@ -2088,7 +2088,7 @@
|
|||
10 continue
|
||||
end do
|
||||
!
|
||||
call DAXPY(3*nax*nsp,1.d0,fcc,1,fion1,1)
|
||||
call DAXPY(3*natx*nsp,1.d0,fcc,1,fion1,1)
|
||||
!
|
||||
call tictac(21,1)
|
||||
return
|
||||
|
|
@ -2100,15 +2100,16 @@
|
|||
!
|
||||
! forces on ions, ionic term in real space (also stress if requested)
|
||||
!
|
||||
use parameters, only: nsx, natx
|
||||
use control_module, only: tpre
|
||||
use cnst
|
||||
use ions_module
|
||||
use parm
|
||||
implicit none
|
||||
! input
|
||||
real(kind=8) tau0(3,nax,nsx)
|
||||
real(kind=8) tau0(3,natx,nsx)
|
||||
! output
|
||||
real(kind=8) fion(3,nax,nsx), dsr(3,3), esr
|
||||
real(kind=8) fion(3,natx,nsx), dsr(3,3), esr
|
||||
! local variables
|
||||
integer i,j,k,l,m, ii, lax, inf
|
||||
real(kind=8) rlm(3), rckj, rlmn, arg, addesr, addpre, repand, fxx
|
||||
|
|
@ -2184,7 +2185,7 @@
|
|||
& ei2(-nr2:nr2,nas,nsp), &
|
||||
& ei3(-nr3:nr3,nas,nsp)
|
||||
! output
|
||||
real(kind=8) fion1(3,nax,nsx)
|
||||
real(kind=8) fion1(3,natx,nsx)
|
||||
! local
|
||||
integer ig, is, isa, ism, ia, ix, iss, isup, isdw
|
||||
real(kind=8) wz
|
||||
|
|
@ -3406,7 +3407,7 @@
|
|||
implicit none
|
||||
!
|
||||
integer ibrav
|
||||
real(kind=8) tau(3,nax,nsx), celldm(6), ecut
|
||||
real(kind=8) tau(3,natx,nsx), celldm(6), ecut
|
||||
!
|
||||
integer idum, ik, k, iss, i, in, is, ia
|
||||
integer good_fft_dimension, good_fft_order
|
||||
|
|
@ -3673,10 +3674,10 @@
|
|||
use parmb
|
||||
implicit none
|
||||
! input
|
||||
real(kind=8), intent(in):: tau0(3,nax,nsx)
|
||||
real(kind=8), intent(in):: tau0(3,natx,nsx)
|
||||
! output
|
||||
integer, intent(out):: irb(3,nax,nsx)
|
||||
real(kind=8), intent(out):: taub(3,nax,nsx)
|
||||
integer, intent(out):: irb(3,natx,nsx)
|
||||
real(kind=8), intent(out):: taub(3,natx,nsx)
|
||||
! local
|
||||
real(kind=8) x(3), xmod
|
||||
integer nr(3), nrb(3), xint, is, ia, i
|
||||
|
|
@ -4044,15 +4045,15 @@
|
|||
!
|
||||
implicit none
|
||||
! input
|
||||
integer irb(3,nax,nsx)
|
||||
integer irb(3,natx,nsx)
|
||||
complex(kind=8) eigrb(ngb,nas,nsp)
|
||||
real(kind=8) vr(nnr,nspin), rhovan(nat,nhx*(nhx+1)/2,nspin)
|
||||
! output
|
||||
real(kind=8) deeq(nat,nhx,nhx,nspin), fion(3,nax,nsp)
|
||||
real(kind=8) deeq(nat,nhx,nhx,nspin), fion(3,natx,nsp)
|
||||
! local
|
||||
integer isup,isdw,iss, iv,ijv,jv, ik, nfft, isa, ia, is, ig
|
||||
integer irb3, imin3, imax3
|
||||
real(kind=8) fvan(3,nax,nsx), fac, fac1, fac2, boxdotgrid
|
||||
real(kind=8) fvan(3,natx,nsx), fac, fac1, fac2, boxdotgrid
|
||||
complex(kind=8) ci, facg1, facg2
|
||||
external boxdotgrid
|
||||
!
|
||||
|
|
@ -4060,7 +4061,7 @@
|
|||
ci=(0.d0,1.d0)
|
||||
fac=omegab/float(nr1b*nr2b*nr3b)
|
||||
call zero(nat*nhx*nhx*nspin,deeq)
|
||||
call zero(3*nax*nsx,fvan)
|
||||
call zero(3*natx*nsx,fvan)
|
||||
!
|
||||
! calculation of deeq_i,lm = \int V_eff(r) q_i,lm(r) dr
|
||||
!
|
||||
|
|
@ -4252,9 +4253,9 @@
|
|||
end do
|
||||
end if
|
||||
#ifdef __PARA
|
||||
call reduce(3*nax*nvb,fvan)
|
||||
call reduce(3*natx*nvb,fvan)
|
||||
#endif
|
||||
call DAXPY(3*nax*nvb,-1.d0,fvan,1,fion,1)
|
||||
call DAXPY(3*natx*nvb,-1.d0,fvan,1,fion,1)
|
||||
!
|
||||
10 call tictac(11,1)
|
||||
!
|
||||
|
|
@ -4275,7 +4276,7 @@
|
|||
!
|
||||
implicit none
|
||||
real(kind=8) bec(nhsa,n), becdr(nhsa,n,3), lambda(nx,nx)
|
||||
real(kind=8) fion(3,nax,nsp)
|
||||
real(kind=8) fion(3,natx,nsp)
|
||||
!
|
||||
integer k, is, ia, iv, jv, i, j, inl
|
||||
real(kind=8) tt, SSUM
|
||||
|
|
@ -4350,7 +4351,7 @@
|
|||
real(kind=8) deeq(nat,nhx,nhx,nspin), bec(nhsa,n), becdr(nhsa,n,3),&
|
||||
& c(2,ngw,n)
|
||||
complex(kind=8) eigr(ngw,nas,nsp)
|
||||
real(kind=8) fion(3,nax,nsx)
|
||||
real(kind=8) fion(3,natx,nsx)
|
||||
!
|
||||
integer k, is, ia, isa, iss, inl, iv, jv, i
|
||||
real(kind=8) tmpbec(nhx,n), tmpdr(nhx,n) ! automatic arrays
|
||||
|
|
@ -4838,7 +4839,7 @@
|
|||
use control_module
|
||||
!
|
||||
implicit none
|
||||
real(kind=8) taub(3,nax,nsx)
|
||||
real(kind=8) taub(3,natx,nsx)
|
||||
complex(kind=8) eigrb(ngb,nas,nsp)
|
||||
! local
|
||||
integer i,j,k, is, ia, ig
|
||||
|
|
@ -4964,7 +4965,7 @@
|
|||
use control_module
|
||||
!
|
||||
implicit none
|
||||
real(kind=8) tau0(3,nax,nsx)
|
||||
real(kind=8) tau0(3,natx,nsx)
|
||||
!
|
||||
complex(kind=8) ei1(-nr1:nr1,nas,nsp), ei2(-nr2:nr2,nas,nsp), &
|
||||
& ei3(-nr3:nr3,nas,nsp), eigr(ngw,nas,nsp)
|
||||
|
|
@ -5356,15 +5357,15 @@
|
|||
! iflag=+1 : read everything
|
||||
!
|
||||
use elct, only: n, nx, ngw, ng0
|
||||
use ions_module, only: nsp, na, nax
|
||||
use ions_module, only: nsp, na, natx
|
||||
use parameters, only: nacx
|
||||
!
|
||||
implicit none
|
||||
integer flag, ndr, nfi
|
||||
real(kind=8) h(3,3), hold(3,3)
|
||||
complex(kind=8) c0(ngw,n), cm(ngw,n)
|
||||
real(kind=8) taum(3,nax,nsp),tau0(3,nax,nsp)
|
||||
real(kind=8) vel(3,nax,nsp), velm(3,nax,nsp)
|
||||
real(kind=8) taum(3,natx,nsp),tau0(3,natx,nsp)
|
||||
real(kind=8) vel(3,natx,nsp), velm(3,natx,nsp)
|
||||
real(kind=8) acc(nacx),lambda(nx,nx), lambdam(nx,nx)
|
||||
real(kind=8) xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,ekincm
|
||||
real(kind=8) xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
|
||||
|
|
@ -5683,7 +5684,7 @@
|
|||
! Output parameters in module "ncprm"
|
||||
! info on DFT level in module "dft"
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, natx
|
||||
use ncprm
|
||||
use dft_mod
|
||||
use wfc_atomic
|
||||
|
|
@ -6481,7 +6482,7 @@
|
|||
real(kind=8) bec(nhsa,n), rhovan(nat,nhx*(nhx+1)/2,nspin)
|
||||
real(kind=8) rhor(nnr,nspin), rhos(nnrs,nspin)
|
||||
complex(kind=8) eigrb(ngb,nas,nsp), c(ngw,nx), rhog(ng,nspin)
|
||||
integer irb(3,nax,nsx), nfi
|
||||
integer irb(3,natx,nsx), nfi
|
||||
! local variables
|
||||
integer iss, isup, isdw, iss1, iss2, ios, i, ir, ig
|
||||
real(kind=8) rsumr(2), rsumg(2), sa1, sa2, SSUM
|
||||
|
|
@ -6762,7 +6763,7 @@
|
|||
! where s=s(r(t+dt)) and s'=s(r(t))
|
||||
! routine makes use of c(-q)=c*(q)
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, natx
|
||||
use cvan
|
||||
use elct
|
||||
!
|
||||
|
|
@ -6846,7 +6847,7 @@
|
|||
!
|
||||
implicit none
|
||||
!
|
||||
integer, intent(in) :: irb(3,nax,nsx)
|
||||
integer, intent(in) :: irb(3,natx,nsx)
|
||||
real(kind=8), intent(in):: rhovan(nat,nhx*(nhx+1)/2,nspin)
|
||||
complex(kind=8), intent(in):: eigrb(ngb,nas,nsp)
|
||||
real(kind=8), intent(inout):: rhor(nnr,nspin)
|
||||
|
|
@ -7114,7 +7115,7 @@
|
|||
#endif
|
||||
implicit none
|
||||
! input
|
||||
integer, intent(in) :: irb(3,nax,nsx)
|
||||
integer, intent(in) :: irb(3,natx,nsx)
|
||||
complex(kind=8), intent(in):: eigrb(ngb,nas,nsp)
|
||||
! output
|
||||
real(kind=8), intent(out) :: rhoc(nnr)
|
||||
|
|
@ -7317,7 +7318,7 @@
|
|||
! where s=s(r(t+dt))
|
||||
! routine makes use of c(-q)=c*(q)
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: natx, nsx
|
||||
use cvan
|
||||
use elct
|
||||
!
|
||||
|
|
@ -7562,7 +7563,7 @@
|
|||
! where s=s(r(t+dt)) and s'=s(r(t))
|
||||
! routine makes use of c(-q)=c*(q)
|
||||
!
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, natx
|
||||
use cvan
|
||||
use elct
|
||||
!
|
||||
|
|
@ -7741,14 +7742,14 @@
|
|||
!
|
||||
logical tlast,tfirst
|
||||
integer nfi
|
||||
real(kind=8) rhor(nnr,nspin), rhos(nnrs,nspin), fion(3,nax,nsx)
|
||||
real(kind=8) rhoc(nnr), tau0(3,nax,nsp)
|
||||
real(kind=8) rhor(nnr,nspin), rhos(nnrs,nspin), fion(3,natx,nsx)
|
||||
real(kind=8) rhoc(nnr), tau0(3,natx,nsp)
|
||||
complex(kind=8) ei1(-nr1:nr1,nas,nsp), ei2(-nr2:nr2,nas,nsp), &
|
||||
& ei3(-nr3:nr3,nas,nsp), eigrb(ngb,nas,nsp), &
|
||||
& rhog(ng,nspin), sfac(ngs,nsp)
|
||||
!
|
||||
integer irb(3,nax,nsx), iss, isup, isdw, ig, ir,i,j,k,is, ia
|
||||
real(kind=8) fion1(3,nax,nsx), vave, ebac, wz, eh, SSUM
|
||||
integer irb(3,natx,nsx), iss, isup, isdw, ig, ir,i,j,k,is, ia
|
||||
real(kind=8) fion1(3,natx,nsx), vave, ebac, wz, eh, SSUM
|
||||
complex(kind=8) fp, fm, ci, CSUM
|
||||
complex(kind=8), pointer:: v(:), vs(:)
|
||||
complex(kind=8), allocatable:: rhotmp(:), vtemp(:), drhotmp(:,:,:)
|
||||
|
|
@ -7769,7 +7770,7 @@
|
|||
! first routine in which fion is calculated: annihilation
|
||||
!
|
||||
do is=1,nsp
|
||||
do ia=1,nax
|
||||
do ia=1,natx
|
||||
do i=1,3
|
||||
fion (i,ia,is)=0.d0
|
||||
fion1(i,ia,is)=0.d0
|
||||
|
|
@ -7923,7 +7924,7 @@
|
|||
if(tfor) then
|
||||
if (nlcc.gt.0) call force_cc(irb,eigrb,rhor,fion1)
|
||||
#ifdef __PARA
|
||||
call reduce(3*nax*nsp,fion1)
|
||||
call reduce(3*natx*nsp,fion1)
|
||||
#endif
|
||||
!
|
||||
! add g-space ionic and core correction contributions to fion
|
||||
|
|
@ -8083,15 +8084,15 @@
|
|||
& xnhh0,xnhhm,vnhh,velh)
|
||||
!-----------------------------------------------------------------------
|
||||
use elct, only: n, nx, ngw
|
||||
use ions_module, only: nsp, na, nax
|
||||
use ions_module, only: nsp, na, natx
|
||||
use parameters, only: nacx
|
||||
!
|
||||
implicit none
|
||||
integer ndw, nfi
|
||||
real(kind=8) h(3,3), hold(3,3)
|
||||
complex(kind=8) c0(ngw,n), cm(ngw,n)
|
||||
real(kind=8) taum(3,nax,nsp),tau0(3,nax,nsp)
|
||||
real(kind=8) vel(3,nax,nsp), velm(3,nax,nsp)
|
||||
real(kind=8) taum(3,natx,nsp),tau0(3,natx,nsp)
|
||||
real(kind=8) vel(3,natx,nsp), velm(3,natx,nsp)
|
||||
real(kind=8) acc(nacx),lambda(nx,nx), lambdam(nx,nx)
|
||||
real(kind=8) xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,ekincm
|
||||
real(kind=8) xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
|
||||
|
|
|
|||
16
CPV/cpr.f90
16
CPV/cpr.f90
|
|
@ -105,8 +105,8 @@
|
|||
!
|
||||
! indexes, positions, and structure factors for the box grid
|
||||
!
|
||||
integer irb(3,nax,nsx)
|
||||
real(kind=8) taub(3,nax,nsx)
|
||||
integer irb(3,natx,nsx)
|
||||
real(kind=8) taub(3,natx,nsx)
|
||||
complex(kind=8), allocatable:: eigrb(:,:,:)
|
||||
!
|
||||
! charge densities and potentials
|
||||
|
|
@ -141,17 +141,17 @@
|
|||
!
|
||||
! ionic positions, center of mass position
|
||||
!
|
||||
real(kind=8) tau0(3,nax,nsx), taum(3,nax,nsx), taup(3,nax,nsx)
|
||||
real(kind=8) tau0(3,natx,nsx), taum(3,natx,nsx), taup(3,natx,nsx)
|
||||
real(kind=8) cdm0(3),cdmvel(3)
|
||||
!
|
||||
! forces on ions
|
||||
!
|
||||
real(kind=8) fion(3,nax,nsx), fionm(3,nax,nsx)
|
||||
integer iforce(3,nax,nsx)
|
||||
real(kind=8) fion(3,natx,nsx), fionm(3,natx,nsx)
|
||||
integer iforce(3,natx,nsx)
|
||||
!
|
||||
! for variable cell dynamics: scaled tau
|
||||
!
|
||||
real(kind=8) taus(3,nax,nsx)
|
||||
real(kind=8) taus(3,natx,nsx)
|
||||
integer iforceh(3,3)
|
||||
!
|
||||
integer ndr, ndw, nbeg, maxit, nomore
|
||||
|
|
@ -174,8 +174,8 @@
|
|||
!
|
||||
! work variables, 2
|
||||
!
|
||||
real(kind=8) tausm(3,nax,nsx),tausp(3,nax,nsx)
|
||||
real(kind=8) vels(3,nax,nsx),velsm(3,nax,nsx),velsp(3,nax,nsx)
|
||||
real(kind=8) tausm(3,natx,nsx),tausp(3,natx,nsx)
|
||||
real(kind=8) vels(3,natx,nsx),velsm(3,natx,nsx),velsp(3,natx,nsx)
|
||||
real(kind=8) hnew(3,3),velh(3,3),hgamma(3,3)
|
||||
real(kind=8) cdm(3)
|
||||
real(kind=8) qr(3)
|
||||
|
|
|
|||
|
|
@ -692,7 +692,7 @@
|
|||
! input/output
|
||||
integer ibrav, ndr, nbeg, iforceh(3,3)
|
||||
logical tranp(nsx), tfirst, twmass, thdiag
|
||||
real(kind=8) tau0(3,nax,nsx), taus(3,nax,nsx), amprp(nsx)
|
||||
real(kind=8) tau0(3,natx,nsx), taus(3,natx,nsx), amprp(nsx)
|
||||
real(kind=8) celldm(6), ecut, ecutw
|
||||
real(kind=8) delt
|
||||
! local
|
||||
|
|
|
|||
|
|
@ -24,7 +24,7 @@
|
|||
! ------------------------------------------------------------------
|
||||
use control_module, only: iprsta
|
||||
use cnst, only: pi, scmass
|
||||
use ion_parameters, only: nsx, nax
|
||||
use parameters, only: nsx, natx
|
||||
use ions_module, only : nat, nsp, na, zv, pmass, rcmax, ipp ! ipp TEMP
|
||||
use elct, only: f, nel, nspin, nupdwn, iupdwn, n, nx
|
||||
use parm, only: nr1 ,nr2 ,nr3, alat, a1, a2, a3, omega
|
||||
|
|
@ -43,8 +43,8 @@
|
|||
real(kind=8) ampre, delt, ekincw, emass, emaec, eps, &
|
||||
& frice, fricp, frich, grease, greasp, greash, &
|
||||
& press, qnp, qne, qnh, tempw, temph, tolp, wmass, &
|
||||
amprp(nsx), celldm(6), tau0(3,nax,nsx), ecut, ecutw
|
||||
integer :: nbeg, ndr,ndw,nomore, iprint, max, iforce(3,nax,nsx)
|
||||
amprp(nsx), celldm(6), tau0(3,natx,nsx), ecut, ecutw
|
||||
integer :: nbeg, ndr,ndw,nomore, iprint, max, iforce(3,natx,nsx)
|
||||
|
||||
logical :: trane, tsde, twall, tortho, tnosee, tfor, tsdp, tcp, &
|
||||
tcap, tnosep, trhor, trhow, tvlocw, tpre, thdyn, thdiag, &
|
||||
|
|
@ -53,7 +53,7 @@
|
|||
! local variables
|
||||
!
|
||||
real(kind=8), parameter:: terahertz = 2.418D-5, factem = 315795.26D0
|
||||
real(kind=8) :: taus(3,nax,nsx)
|
||||
real(kind=8) :: taus(3,natx,nsx)
|
||||
character (len=30) :: atomic_positions
|
||||
integer :: unit = 5, ionode_id = 0, i, ia, ios, is
|
||||
!
|
||||
|
|
@ -1025,7 +1025,7 @@
|
|||
subroutine read_cards(ibrav, iforce, tau0, atomic_positions)
|
||||
!-----------------------------------------------------------------------
|
||||
!
|
||||
use ion_parameters, only: nsx, nax
|
||||
use parameters, only: nsx, natx
|
||||
use ions_module, only : na, nat, nsp, ipp, pmass ! ipp TEMP
|
||||
use elct, only: f, n
|
||||
use parm, only: a1, a2, a3
|
||||
|
|
@ -1033,8 +1033,8 @@
|
|||
use parser
|
||||
|
||||
implicit none
|
||||
integer :: ibrav, iforce(3, nax, nsp)
|
||||
real(kind=8) :: tau0(3, nax, nsp)
|
||||
integer :: ibrav, iforce(3, natx, nsp)
|
||||
real(kind=8) :: tau0(3, natx, nsp)
|
||||
character(len=*) :: atomic_positions
|
||||
!
|
||||
real(kind=8), allocatable :: tau_inp(:,:)
|
||||
|
|
@ -1115,7 +1115,7 @@
|
|||
do ia = 1, nat
|
||||
if (ityp_inp(ia) == is) then
|
||||
na(is) = na(is) + 1
|
||||
if(na(is).gt.nax) call errore(' cards',' na > nax',na(is))
|
||||
if(na(is).gt.natx) call errore(' cards',' na > natx',na(is))
|
||||
do i = 1, 3
|
||||
tau0(i, na(is), is ) = tau_inp(i, ia)
|
||||
iforce(i, na(is), is ) = iforce_inp(i, ia)
|
||||
|
|
|
|||
|
|
@ -6,12 +6,6 @@
|
|||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
|
||||
module ion_parameters
|
||||
! nsx = max number of different species
|
||||
! nax = max number of atoms in one particular species
|
||||
integer, parameter:: nsx=5, nax=300
|
||||
end module ion_parameters
|
||||
|
||||
module van_parameters
|
||||
! nlx = combined angular momentum (for s,p,d states: nlx=9)
|
||||
! lix = max angular momentum l+1 (lix=3 if s,p,d are included)
|
||||
|
|
@ -22,7 +16,7 @@ end module van_parameters
|
|||
|
||||
module bhs
|
||||
! analytical BHS pseudopotential parameters
|
||||
use ion_parameters
|
||||
use parameters, only: nsx
|
||||
real(kind=8) rc1(nsx), rc2(nsx), wrc1(nsx), wrc2(nsx), &
|
||||
rcl(3,nsx,3), al(3,nsx,3), bl(3,nsx,3)
|
||||
integer lloc(nsx)
|
||||
|
|
@ -58,7 +52,7 @@ end module cnst
|
|||
|
||||
module cvan
|
||||
! ionic pseudo-potential variables
|
||||
use ion_parameters
|
||||
use parameters, only: nsx
|
||||
use van_parameters
|
||||
! ap = Clebsch-Gordan coefficients (?)
|
||||
! lpx = max number of allowed Y_lm
|
||||
|
|
@ -166,7 +160,7 @@ module gvecs
|
|||
end module gvecs
|
||||
|
||||
module ions_module
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, natx
|
||||
! nsp = number of species
|
||||
! na(is) = number of atoms of species is
|
||||
! nas = max number of atoms of a given species
|
||||
|
|
@ -181,7 +175,7 @@ end module ions_module
|
|||
|
||||
module ncprm
|
||||
|
||||
use ion_parameters
|
||||
use parameters, only: nsx, mmaxx, nqfx=>nqfm, nbrx, lqx=>lqmax
|
||||
use van_parameters
|
||||
!
|
||||
! lqx : maximum angular momentum of Q (Vanderbilt augmentation charges)
|
||||
|
|
@ -189,8 +183,6 @@ module ncprm
|
|||
! nbrx : maximum number of distinct radial beta functions
|
||||
! mmaxx: maximum number of points in the radial grid
|
||||
!
|
||||
integer nqfx, lqx, nbrx, mmaxx
|
||||
parameter (lqx=5, nqfx=8, nbrx=6, mmaxx=1301)
|
||||
|
||||
! ifpcor 1 if "partial core correction" of louie, froyen,
|
||||
! & cohen to be used; 0 otherwise
|
||||
|
|
@ -270,7 +262,7 @@ module pseu
|
|||
end module pseu
|
||||
|
||||
module psfiles
|
||||
use ion_parameters
|
||||
use parameters, only: nsx
|
||||
! psfile = name of files containing pseudopotential
|
||||
character(len=80) :: pseudo_dir, psfile(nsx)
|
||||
end module psfiles
|
||||
|
|
@ -324,7 +316,7 @@ module timex_mod
|
|||
end module timex_mod
|
||||
|
||||
module wfc_atomic
|
||||
use ion_parameters, only:nsx
|
||||
use parameters, only:nsx
|
||||
use ncprm, only:mmaxx
|
||||
! nchix= maximum number of pseudo wavefunctions
|
||||
! nchi = number of atomic (pseudo-)wavefunctions
|
||||
|
|
|
|||
12
CPV/para.f90
12
CPV/para.f90
|
|
@ -1525,15 +1525,15 @@ end module para_mod
|
|||
use para_mod
|
||||
use mp
|
||||
use elct, only: n, nx, ngw, ng0
|
||||
use ions_module, only: nsp, na, nax
|
||||
use ions_module, only: nsp, na, natx
|
||||
use parameters, only: nacx
|
||||
!
|
||||
implicit none
|
||||
integer flag, ndr, nfi
|
||||
real(kind=8) h(3,3), hold(3,3)
|
||||
complex(kind=8) c0(ngw,n), cm(ngw,n)
|
||||
real(kind=8) taum(3,nax,nsp),tau0(3,nax,nsp)
|
||||
real(kind=8) vel(3,nax,nsp), velm(3,nax,nsp)
|
||||
real(kind=8) taum(3,natx,nsp),tau0(3,natx,nsp)
|
||||
real(kind=8) vel(3,natx,nsp), velm(3,natx,nsp)
|
||||
real(kind=8) acc(nacx),lambda(nx,nx), lambdam(nx,nx)
|
||||
real(kind=8) xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,ekincm
|
||||
real(kind=8) xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
|
||||
|
|
@ -1643,15 +1643,15 @@ end module para_mod
|
|||
!
|
||||
use para_mod
|
||||
use elct, only: n, nx, ngw, ng0
|
||||
use ions_module, only: nsp, na, nax
|
||||
use ions_module, only: nsp, na, natx
|
||||
use parameters, only: nacx
|
||||
!
|
||||
implicit none
|
||||
integer ndw, nfi
|
||||
real(kind=8) h(3,3), hold(3,3)
|
||||
complex(kind=8) c0(ngw,n), cm(ngw,n)
|
||||
real(kind=8) taum(3,nax,nsp),tau0(3,nax,nsp)
|
||||
real(kind=8) vel(3,nax,nsp), velm(3,nax,nsp)
|
||||
real(kind=8) taum(3,natx,nsp),tau0(3,natx,nsp)
|
||||
real(kind=8) vel(3,natx,nsp), velm(3,natx,nsp)
|
||||
real(kind=8) acc(nacx),lambda(nx,nx), lambdam(nx,nx)
|
||||
real(kind=8) xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,ekincm
|
||||
real(kind=8) xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3)
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ CONTAINS
|
|||
! read from file and distribute data calculated in preceding iterations
|
||||
!
|
||||
use elct, only: n, nx, ngw, ng0, nspin, nel, ngw_g
|
||||
use ions_module, only: nsp, na, nax
|
||||
use ions_module, only: nsp, na, natx
|
||||
use parm, ONLY: nr1, nr2, nr3
|
||||
use gvec, ONLY: ng, ngl, mill_g, ng_g, mill_l, bi1, bi2, bi3, ig_l2g
|
||||
use io_base, only: write_restart_header, write_restart_ions, &
|
||||
|
|
@ -332,7 +332,7 @@ CONTAINS
|
|||
! read from file and distribute data calculated in preceding iterations
|
||||
!
|
||||
use elct, only: n, nx, ngw, ng0, nspin, nel, ngw_g
|
||||
use ions_module, only: nsp, na, nax
|
||||
use ions_module, only: nsp, na, natx
|
||||
use parm, ONLY: nr1, nr2, nr3
|
||||
use gvec, ONLY: ng, ngl, mill_g, ng_g, mill_l, bi1, bi2, bi3, ig_l2g
|
||||
use io_base, only: read_restart_header, read_restart_ions, &
|
||||
|
|
|
|||
|
|
@ -11,11 +11,13 @@ io_global.o \
|
|||
mp.o \
|
||||
mp_global.o \
|
||||
mp_wave.o \
|
||||
mp_buffers.o \
|
||||
parser.o \
|
||||
readpseudo.o \
|
||||
pseudodata.o \
|
||||
cell_base.o \
|
||||
pseudo_types.o
|
||||
pseudo_types.o \
|
||||
ptoolkit.o
|
||||
#
|
||||
include ../make.rules
|
||||
#
|
||||
|
|
|
|||
|
|
@ -0,0 +1,316 @@
|
|||
!
|
||||
! Copyright (C) 2002 FPMD group
|
||||
! This file is distributed under the terms of the
|
||||
! GNU General Public License. See the file `License'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
|
||||
!------------------------------------------------------------------------------!
|
||||
! Carlo Cavazzoni
|
||||
! Last update 19 May 2001
|
||||
!------------------------------------------------------------------------------!
|
||||
|
||||
!------------------------------------------------------------------------------!
|
||||
!
|
||||
MODULE mp_buffers
|
||||
|
||||
! This module is used to implement, when possible, high efficient buffered
|
||||
! communications among processors.
|
||||
! In particular two buffers are defined:
|
||||
!
|
||||
! mp_snd_buffer Send buffer
|
||||
!
|
||||
! mp_rcv_buffer Receive buffer
|
||||
!
|
||||
! together with the buffers the module contains initialization and
|
||||
! communication functions, that may depend on the particular hardware
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
|
||||
USE kinds, ONLY : dbl
|
||||
USE parallel_include
|
||||
USE shmem_include
|
||||
|
||||
PRIVATE
|
||||
PUBLIC :: mp_sendrecv_buffers, mp_allocate_buffers, mp_deallocate_buffers, &
|
||||
mp_barrier_buffers, mp_alltoall_buffers,mp_excng, mp_sum_buffers, mp_report_buffers
|
||||
|
||||
SAVE
|
||||
|
||||
#if defined __SHMEM
|
||||
pointer (mp_p_snd_buffer,mp_snd_buffer)
|
||||
pointer (mp_p_rcv_buffer,mp_rcv_buffer)
|
||||
complex (dbl) :: mp_snd_buffer(1)
|
||||
complex (dbl) :: mp_rcv_buffer(1)
|
||||
#else
|
||||
integer :: mp_p_snd_buffer = 0
|
||||
integer :: mp_p_rcv_buffer = 0
|
||||
complex (dbl), pointer :: mp_snd_buffer(:)
|
||||
complex (dbl), pointer :: mp_rcv_buffer(:)
|
||||
#endif
|
||||
PUBLIC :: mp_snd_buffer, mp_rcv_buffer, &
|
||||
mp_p_snd_buffer, mp_p_rcv_buffer
|
||||
|
||||
integer :: mp_bufsize
|
||||
integer :: mp_high_watermark = 0
|
||||
|
||||
#if defined COMPLEX_MESSAGE_MAX_SIZE
|
||||
INTEGER, PARAMETER :: mp_bufsize_msgmax = COMPLEX_MESSAGE_MAX_SIZE
|
||||
#else
|
||||
INTEGER, PARAMETER :: mp_bufsize_msgmax = 2**20 ! 1Mb 2^20
|
||||
#endif
|
||||
|
||||
PUBLIC :: mp_bufsize_msgmax
|
||||
|
||||
!------------------------------------------------------------------------------!
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
!..mp_allocate_buffers
|
||||
!..Carlo Cavazzoni
|
||||
SUBROUTINE mp_allocate_buffers(bufsize)
|
||||
IMPLICIT NONE
|
||||
INTEGER, INTENT(IN) :: bufsize
|
||||
INTEGER :: ERR
|
||||
|
||||
#if defined __SHMEM
|
||||
CALL SHPALLOC(mp_p_snd_buffer,2*bufsize, err, 0)
|
||||
#else
|
||||
ALLOCATE(mp_snd_buffer(bufsize), STAT = err)
|
||||
#endif
|
||||
IF(ERR /= 0) CALL errore(' mp_allocate_buffers ', ' allocating mp_snd_buffer ',err)
|
||||
|
||||
#if defined __SHMEM
|
||||
CALL SHPALLOC(mp_p_rcv_buffer,2*bufsize, err, 0)
|
||||
#else
|
||||
ALLOCATE(mp_rcv_buffer(bufsize), STAT = err)
|
||||
#endif
|
||||
IF(ERR /= 0) CALL errore(' mp_allocate_buffers ', ' allocating mp_rcv_buffer ',err)
|
||||
|
||||
mp_bufsize = bufsize
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE mp_allocate_buffers
|
||||
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
!..mp_deallocate_buffers
|
||||
!..Carlo Cavazzoni
|
||||
SUBROUTINE mp_deallocate_buffers
|
||||
IMPLICIT NONE
|
||||
integer err
|
||||
#if defined __SHMEM
|
||||
CALL shmem_barrier_all
|
||||
CALL SHPDEALLC(mp_p_rcv_buffer, err, 0)
|
||||
#else
|
||||
DEALLOCATE(mp_snd_buffer, STAT = err)
|
||||
#endif
|
||||
IF(ERR /= 0) CALL errore(' mp_deallocate_buffers ', ' deallocating mp_rcv_buffer ',err)
|
||||
|
||||
#if defined __SHMEM
|
||||
CALL SHPDEALLC(mp_p_snd_buffer, err, 0)
|
||||
#else
|
||||
DEALLOCATE(mp_rcv_buffer, STAT = err)
|
||||
#endif
|
||||
IF(ERR /= 0) CALL errore(' mp_deallocate_buffers ', ' deallocating mp_snd_buffer ',err)
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE mp_deallocate_buffers
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
!..mp_barrier_buffers
|
||||
!..Carlo Cavazzoni
|
||||
SUBROUTINE mp_barrier_buffers
|
||||
IMPLICIT NONE
|
||||
#if defined __SHMEM
|
||||
call shmem_barrier_all
|
||||
#else
|
||||
#endif
|
||||
RETURN
|
||||
END SUBROUTINE mp_barrier_buffers
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
!..mp_sum_buffers
|
||||
!..Carlo Cavazzoni
|
||||
|
||||
SUBROUTINE mp_sum_buffers
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
INTEGER ierr, pwrksize
|
||||
|
||||
#if defined __PARA
|
||||
|
||||
# if defined __SHMEM
|
||||
|
||||
pointer (p_pWrk,pWrk)
|
||||
REAL(dbl) pWrk(1)
|
||||
INTEGER :: nproc, num_pes
|
||||
|
||||
nproc = num_pes()
|
||||
pwrksize = MAX(2*mp_bufsize,SHMEM_REDUCE_MIN_WRKDATA_SIZE)
|
||||
CALL SHPALLOC(p_pWrk, pwrksize, ierr, 0)
|
||||
IF(IERR /= 0) THEN
|
||||
CALL errore(' mp_sum_buffers ', ' allocating p_pWrk ',ierr)
|
||||
END IF
|
||||
|
||||
call shmem_barrier_all
|
||||
CALL SHMEM_REAL8_SUM_TO_ALL(mp_rcv_buffer, mp_snd_buffer, &
|
||||
2*mp_bufsize, 0, 0, nproc, pWrk, pSync_sta)
|
||||
|
||||
call shmem_barrier_all
|
||||
CALL SHPDEALLC(p_pwrk, ierr, 0)
|
||||
IF(IERR /= 0) call errore(' mp_sum_buffers ', &
|
||||
' deallocating p_pWrk ',ierr)
|
||||
|
||||
# elif defined __MPI
|
||||
|
||||
CALL MPI_ALLREDUCE(mp_snd_buffer,mp_rcv_buffer,mp_bufsize, &
|
||||
MPI_DOUBLE_COMPLEX, MPI_SUM, MPI_COMM_WORLD, IERR)
|
||||
IF(IERR /= 0) call errore(' mp_sum_buffers ', ' mpi_allreduce ',ierr)
|
||||
|
||||
# endif
|
||||
|
||||
#else
|
||||
|
||||
call ZCOPY(mp_bufsize,mp_snd_buffer,1,mp_rcv_buffer,1)
|
||||
|
||||
#endif
|
||||
|
||||
mp_high_watermark = MAX( mp_high_watermark, 16 * mp_bufsize )
|
||||
|
||||
return
|
||||
END SUBROUTINE mp_sum_buffers
|
||||
|
||||
|
||||
|
||||
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
!..mp_alltoall_buffers
|
||||
!..Carlo Cavazzoni
|
||||
|
||||
SUBROUTINE mp_alltoall_buffers(mp_snd_buffer, mp_rcv_buffer)
|
||||
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
COMPLEX(dbl) :: mp_snd_buffer(:)
|
||||
COMPLEX(dbl) :: mp_rcv_buffer(:)
|
||||
INTEGER :: ierr, nproc, i
|
||||
INTEGER :: msg_size
|
||||
|
||||
|
||||
#if defined __PARA
|
||||
|
||||
|
||||
|
||||
# if defined __SHMEM
|
||||
|
||||
integer ip, isour, mpime, nproc
|
||||
integer my_pe, num_pes
|
||||
call shmem_barrier_all
|
||||
mpime = my_pe()
|
||||
nproc = num_pes()
|
||||
msg_size = mp_bufsize/nproc
|
||||
IF( (msg_size + 1) > mp_bufsize_msgmax ) THEN
|
||||
CALL errore(' mp_alltoall_buffers ', ' bufsize too large ', msg_size)
|
||||
END IF
|
||||
|
||||
do ip =1,nproc
|
||||
ISOUR = MOD(MPIME-IP+NPROC,NPROC)
|
||||
call shmem_get64(mp_rcv_buffer( 1 + isour*msg_size), &
|
||||
mp_snd_buffer(1+mpime*msg_size), msg_size*2, isour)
|
||||
end do
|
||||
|
||||
# elif defined __MPI
|
||||
|
||||
|
||||
CALL MPI_COMM_SIZE(MPI_COMM_WORLD, nproc, ierr)
|
||||
msg_size = mp_bufsize/nproc
|
||||
IF( (msg_size + 1) > mp_bufsize_msgmax ) THEN
|
||||
CALL errore(' mp_alltoall_buffers ', ' bufsize too large ', msg_size)
|
||||
END IF
|
||||
|
||||
!WRITE(6,*) ' MP_BUFFERS DEBUG ', msg_size
|
||||
!WRITE(6,*) ' MP_BUFFERS DEBUG ', mp_snd_buffer(1)
|
||||
!WRITE(6,*) ' MP_BUFFERS DEBUG ', mp_snd_buffer(1+msg_size)
|
||||
|
||||
call MPI_ALLTOALL(mp_snd_buffer,msg_size,MPI_DOUBLE_COMPLEX, &
|
||||
mp_rcv_buffer,msg_size,MPI_DOUBLE_COMPLEX, &
|
||||
MPI_COMM_WORLD,IERR)
|
||||
|
||||
!WRITE(6, fmt='(10D8.2)' ) mp_rcv_buffer(1:mp_bufsize)
|
||||
!WRITE(6,*) ' MP_BUFFERS DEBUG ', mp_rcv_buffer(1)
|
||||
!WRITE(6,*) ' MP_BUFFERS DEBUG ', mp_rcv_buffer(1+msg_size)
|
||||
|
||||
IF(IERR /= 0) call errore(' mp_alltoall_buffers ', ' mpi_alltoall ',ierr)
|
||||
|
||||
# endif
|
||||
|
||||
#else
|
||||
|
||||
msg_size = mp_bufsize
|
||||
CALL ZCOPY(msg_size, mp_snd_buffer, 1, mp_rcv_buffer, 1)
|
||||
|
||||
#endif
|
||||
|
||||
mp_high_watermark = MAX( mp_high_watermark, 16 * msg_size )
|
||||
|
||||
return
|
||||
END SUBROUTINE mp_alltoall_buffers
|
||||
|
||||
!
|
||||
!------------------------------------------------------------------------------!
|
||||
!..mp_sendrecv_buffers
|
||||
!..Carlo Cavazzoni
|
||||
SUBROUTINE mp_sendrecv_buffers(isour, idest, ip)
|
||||
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
INTEGER, INTENT(IN) :: isour, idest, ip
|
||||
|
||||
#if defined __PARA
|
||||
|
||||
# if defined __MPI
|
||||
|
||||
INTEGER :: istatus(MPI_STATUS_SIZE)
|
||||
INTEGER :: ierr
|
||||
|
||||
# endif
|
||||
|
||||
# if defined __SHMEM
|
||||
|
||||
call shmem_barrier_all
|
||||
call shmem_get64(mp_rcv_buffer, mp_snd_buffer, mp_bufsize*2, isour-1)
|
||||
|
||||
# elif defined __MPI
|
||||
|
||||
CALL MPI_SENDRECV(mp_snd_buffer, mp_bufsize, MPI_DOUBLE_COMPLEX, &
|
||||
IDEST-1, ip, mp_rcv_buffer, mp_bufsize, MPI_DOUBLE_COMPLEX, &
|
||||
ISOUR-1, ip, MPI_COMM_WORLD, ISTATUS, ierr)
|
||||
IF(ierr /= 0) call errore(' mp_sendrecv_buffers ', ' MPI_SENDRECV ', ierr)
|
||||
|
||||
# endif
|
||||
|
||||
#else
|
||||
|
||||
CALL ZCOPY(mp_bufsize, mp_snd_buffer, 1, mp_rcv_buffer, 1)
|
||||
|
||||
#endif
|
||||
|
||||
mp_high_watermark = MAX( mp_high_watermark, 16 * mp_bufsize )
|
||||
|
||||
RETURN
|
||||
END SUBROUTINE mp_sendrecv_buffers
|
||||
|
||||
SUBROUTINE mp_report_buffers
|
||||
WRITE(6, *)
|
||||
WRITE(6, *) ' mp_buffers: high_watermark (bytes): ', mp_high_watermark
|
||||
RETURN
|
||||
END SUBROUTINE mp_report_buffers
|
||||
|
||||
END MODULE mp_buffers
|
||||
|
|
@ -24,10 +24,16 @@ module parameters
|
|||
npk = 40000, &! maximum number of k-points
|
||||
ndm = 2000 ! maximum number of points in the radial mesh
|
||||
integer , parameter :: DP = kind(0.0d0)
|
||||
|
||||
integer, parameter :: &
|
||||
nbrx = 6, &! maximum number of beta functions
|
||||
lqmax= 2*lmaxx+1, &! maximum number of angular momenta of Q
|
||||
nqfm = 8 ! maximum number of coefficients in Q smoothing
|
||||
|
||||
!
|
||||
! ... More parameter for the CP codes
|
||||
!
|
||||
INTEGER, PARAMETER :: cp_mmax = 809 ! maximum mesh size for pseudo
|
||||
INTEGER, PARAMETER :: mmaxx = 1301 ! maximum mesh size for pseudo
|
||||
INTEGER, PARAMETER :: cp_lmax = 4 ! maximum number of channels
|
||||
! (s,p,d,f)
|
||||
INTEGER, PARAMETER :: nacx = 10 ! maximum number of averaged
|
||||
|
|
|
|||
|
|
@ -72,17 +72,17 @@
|
|||
INTEGER :: igau
|
||||
INTEGER :: lloc
|
||||
INTEGER :: lnl
|
||||
INTEGER :: indl(cp_lmax)
|
||||
INTEGER :: indl(mmaxx)
|
||||
INTEGER :: nchan
|
||||
INTEGER :: mesh
|
||||
REAL(dbl) :: zv
|
||||
REAL(dbl) :: raggio
|
||||
REAL(dbl) :: dx ! r(i) = cost * EXP( xmin + dx * (i-1) )
|
||||
REAL(dbl) :: rab(cp_mmax)
|
||||
REAL(dbl) :: rw(cp_mmax)
|
||||
REAL(dbl) :: vnl(cp_mmax, cp_lmax)
|
||||
REAL(dbl) :: vloc(cp_mmax)
|
||||
REAL(dbl) :: vrps(cp_mmax, cp_lmax)
|
||||
REAL(dbl) :: rab(mmaxx)
|
||||
REAL(dbl) :: rw(mmaxx)
|
||||
REAL(dbl) :: vnl(mmaxx, cp_lmax)
|
||||
REAL(dbl) :: vloc(mmaxx)
|
||||
REAL(dbl) :: vrps(mmaxx, cp_lmax)
|
||||
REAL(dbl) :: wgv(cp_lmax)
|
||||
REAL(dbl) :: rc(2)
|
||||
REAL(dbl) :: wrc(2)
|
||||
|
|
@ -92,8 +92,8 @@
|
|||
INTEGER :: nrps ! number of atomic wave function
|
||||
INTEGER :: lrps(cp_lmax) ! angular momentum
|
||||
REAL(dbl) :: oc(cp_lmax) ! occupation for each rps
|
||||
REAL(dbl) :: rps(cp_mmax, cp_lmax) ! atomic pseudo wave function
|
||||
REAL(dbl) :: rhoc(cp_mmax) ! core charge
|
||||
REAL(dbl) :: rps(mmaxx, cp_lmax) ! atomic pseudo wave function
|
||||
REAL(dbl) :: rhoc(mmaxx) ! core charge
|
||||
END TYPE pseudo_ncpp
|
||||
|
||||
! ----------------------------------------------
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -504,11 +504,9 @@ module us
|
|||
! These parameters are needed with the US pseudopotentials
|
||||
!
|
||||
integer, parameter :: &
|
||||
nbrx = 6, &! maximum number of beta functions
|
||||
lqmax= 2*lmaxx+1, &! maximum number of angular momenta of Q
|
||||
nlx = (lmaxx+1)**2,&! maximum number of combined angular momentum
|
||||
mx = 2*lqmax-1, &! maximum magnetic angular momentum of Q
|
||||
nqfm = 8 ! maximum number of coefficients in Q smoothing
|
||||
mx = 2*lqmax-1 ! maximum magnetic angular momentum of Q
|
||||
|
||||
real(kind=DP), parameter:: &
|
||||
dq = 0.01d0 ! space between points in the pseudopotential tab.
|
||||
!
|
||||
|
|
|
|||
Loading…
Reference in New Issue