Commit 3ee0e520 authored by giannozz's avatar giannozz

More variable unification: module gvecs and gsmooth merged (new name: gvecs),

module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
parent e03f9c39
......@@ -36,6 +36,7 @@ fromscra.o \
gradrho.o \
gtable.o \
gvecb.o\
gvecw.o\
init.o \
init_run.o \
inner_loop_cold.o \
......
......@@ -28,11 +28,11 @@
use ensemble_dft, only: tens, ef, z0t, c0diag, &
becdiag, fmat0, e0, id_matrix_init
!---
use gvecp, only: ngm
use gvect, only: ngm
use gvecs, only: ngms
use gvecb, only: ngb
use gvecw, only: ngw
use reciprocal_vectors, only: gstart
use gvect, only: gstart
use cvan, only: nvb, ish
use ions_base, only: na, nat, pmass, nax, nsp, rcmax
use grid_dimensions, only: nrxx, nr1, nr2, nr3
......
......@@ -245,7 +245,7 @@ subroutine pc2(a,beca,b,becb)
use gvecw, only: ngw
use constants, only: pi, fpi
use control_flags, only: iprint, iprsta
use reciprocal_vectors, only: gstart
use gvect, only: gstart
use mp, only: mp_sum
use electrons_base, only: n => nbsp, ispin, nupdwn, iupdwn, nspin
use uspp_param, only: nh
......@@ -355,7 +355,7 @@ subroutine pc2(a,beca,b,becb)
use gvecw, only: ngw
use constants, only: pi, fpi
use control_flags, only: iprint, iprsta
use reciprocal_vectors, only: gstart
use gvect, only: gstart
use mp, only: mp_sum
use electrons_base, only: n => nbsp, ispin
use uspp_param, only: nh
......@@ -419,7 +419,7 @@ subroutine pc2(a,beca,b,becb)
use gvecw, only: ngw
use constants, only: pi, fpi
use control_flags, only: iprint, iprsta
use reciprocal_vectors, only: gstart
use gvect, only: gstart
use mp, only: mp_sum, mp_bcast
use electrons_base, only: n => nbsp, ispin
use uspp_param, only: nh
......@@ -548,7 +548,7 @@ subroutine pc2(a,beca,b,becb)
use constants, only: pi, fpi
use control_flags, only: iprint, iprsta
use mp, only: mp_sum
use reciprocal_vectors, only: gstart
use gvect, only: gstart
!
implicit none
complex(dp) c0(ngw,n), betae(ngw,nhsa)
......@@ -663,7 +663,7 @@ subroutine pc2(a,beca,b,becb)
USE kinds, ONLY: DP
USE constants, ONLY: pi, fpi
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE gvecw, ONLY: ggp
USE mp, ONLY: mp_sum
USE mp_global, ONLY: intra_image_comm
......@@ -724,7 +724,7 @@ subroutine pc2(a,beca,b,becb)
use constants, only: pi, fpi
use control_flags, only: iprint, iprsta
use mp, only: mp_sum
use reciprocal_vectors, only: gstart
use gvect, only: gstart
USE gvecw, ONLY: ggp
USE cell_base, ONLY: tpiba2
......
......@@ -21,7 +21,7 @@
!
USE kinds, ONLY: DP
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
IMPLICIT NONE
......@@ -100,11 +100,11 @@
USE kinds, ONLY: DP
USE control_flags, ONLY: iprint, iprsta, thdyn, tpre, trhor
USE ions_base, ONLY: nat
USE gvecp, ONLY: ngm, nl, nlm
USE gvect, ONLY: ngm, nl, nlm
USE gvecs, ONLY: ngms, nls, nlsm
USE gvecb, ONLY: ngb
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE uspp, ONLY: nkb
USE uspp_param, ONLY: nh, nhm
USE grid_dimensions, ONLY: nr1, nr2, nr3, &
......@@ -641,8 +641,8 @@
! in: charge density on G-space out: gradient in R-space
!
USE kinds, ONLY: DP
use reciprocal_vectors, only: g
use gvecp, only: ngm, nl, nlm
use gvect, only: g
use gvect, only: ngm, nl, nlm
use grid_dimensions, only: nr1, nr2, nr3, &
nr1x, nr2x, nr3x, nrxx
use cell_base, only: tpiba
......@@ -769,7 +769,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
USE electrons_base, ONLY: nspin
USE gvecb, ONLY: ngb, npb, nmb
USE gvecp, ONLY: ngm, nlm, nl
USE gvect, ONLY: ngm, nlm, nl
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrbx
USE cell_base, ONLY: ainv
USE qgb_mod, ONLY: qgb
......@@ -1059,7 +1059,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
USE electrons_base, ONLY: nspin
USE gvecb, ONLY: npb, nmb, ngb
USE gvecp, ONLY: ngm, nl, nlm
USE gvect, ONLY: ngm, nl, nlm
USE cell_base, ONLY: omega, ainv
USE small_box, ONLY: omegab
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrbx
......
......@@ -332,12 +332,12 @@ end subroutine ggenb
! the g's are in units of 2pi/a.
!
USE kinds, ONLY: DP
use reciprocal_vectors, only: gg, g, mill_g, g2_g, gl
use reciprocal_vectors, only: mill, ig_l2g
use reciprocal_vectors, only: gstart, sortedig_l2g
use gvect, only: gg, g, mill_g, g2_g, gl
use gvect, only: mill, ig_l2g
use gvect, only: gstart, sortedig_l2g
use gvecs, only: ngms, nlsm, nls
use gvecw, only: ngw, ngw_g, ggp
use gvecp, only: ngm, ngl, ngm_g, nlm, nl
use gvect, only: ngm, ngl, ngm_g, nlm, nl
use io_global, only: stdout
USE fft_base, ONLY: dfftp, dffts, fft_dlay_descriptor
use mp, ONLY: mp_sum, mp_max
......@@ -932,8 +932,8 @@ END SUBROUTINE gshcount
USE kinds, ONLY: DP
use constants, only: tpi
use control_flags, only: iprint
use reciprocal_vectors, only: gg, g, mill
use gvecp, only: ngm
use gvect, only: gg, g, mill
use gvect, only: ngm
use gvecw, only: ngw
use gvecw, only: ggp, qcutz, q2sigma, ecfixed
implicit none
......@@ -1091,7 +1091,7 @@ end subroutine sort_gvec
USE constants, ONLY: eps8
USE gvecw, ONLY: ecutwfc
USE gvecw, ONLY: ecfixed, qcutz, q2sigma
USE gvecp, ONLY: ecutrho
USE gvect, ONLY: ecutrho
USE gvecs, ONLY: ecuts, dual, doublegrid
use betax, only: mmx, refg
USE pseudopotential, only: tpstab
......@@ -1166,7 +1166,7 @@ end subroutine sort_gvec
USE kinds, ONLY: DP
USE gvecw, ONLY: ecutwfc, gcutw
USE gvecp, ONLY: ecutrho, gcutm
USE gvect, ONLY: ecutrho, gcutm
USE gvecs, ONLY: ecuts, gcutms
USE gvecb, ONLY: ecutb, gcutb
USE gvecw, ONLY: ekcut, gkcut
......@@ -1227,7 +1227,7 @@ end subroutine sort_gvec
! Print out informations about different cut-offs
USE gvecw, ONLY: ecutwfc, gcutw
USE gvecp, ONLY: ecutrho, gcutm
USE gvect, ONLY: ecutrho, gcutm
USE gvecw, ONLY: ecfixed, qcutz, q2sigma
USE gvecw, ONLY: ekcut, gkcut
USE gvecs, ONLY: ecuts, gcutms
......@@ -1659,7 +1659,7 @@ SUBROUTINE gmeshinfo( )
use gvecb, only: ngb
USE gvecw, only: ngw_g, ngw, ngwx
USE gvecs, only: ngms_g, ngms, ngsx
USE gvecp, only: ngm, ngm_g, ngmx
USE gvect, only: ngm, ngm_g, ngmx
IMPLICIT NONE
......
......@@ -253,7 +253,7 @@
INTERFACE fillgrad
SUBROUTINE fillgrad_x( nspin, rhog, gradr )
USE kinds, ONLY: DP
USE gvecp, ONLY: ngm
USE gvect, ONLY: ngm
USE grid_dimensions, ONLY: nrxx
IMPLICIT NONE
INTEGER, INTENT(IN) :: nspin
......
......@@ -57,10 +57,10 @@ MODULE cp_restart
USE grid_dimensions, ONLY : nr1, nr2, nr3, nr1x, nr2x, nr3l
USE smooth_grid_dimensions, ONLY : nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, ONLY : nr1b, nr2b, nr3b
USE gvecp, ONLY : ngm, ngm_g
USE gvect, ONLY : ngm, ngm_g
USE gvecs, ONLY : ngms_g, ecuts, dual
USE gvecw, ONLY : ngw, ngw_g, ecutwfc
USE reciprocal_vectors, ONLY : ig_l2g, mill
USE gvect, ONLY : ig_l2g, mill
USE electrons_base, ONLY : nspin, nelt, nel, nudx
USE cell_base, ONLY : ibrav, alat, celldm, &
symm_type, s_to_r
......@@ -926,7 +926,7 @@ MODULE cp_restart
USE grid_dimensions, ONLY : nr1, nr2, nr3
USE smooth_grid_dimensions, ONLY : nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, ONLY : nr1b, nr2b, nr3b
USE gvecp, ONLY : ngm
USE gvect, ONLY : ngm
USE gvecw, ONLY : ngw, ngw_g
USE electrons_base, ONLY : nspin, nbnd, nelt, nel, &
nupdwn, iupdwn, nudx
......@@ -934,7 +934,7 @@ MODULE cp_restart
s_to_r, r_to_s
USE ions_base, ONLY : nsp, nat, na, atm, zv, pmass, &
sort_tau, ityp, ions_cofmass
USE reciprocal_vectors, ONLY : ig_l2g, mill
USE gvect, ONLY : ig_l2g, mill
USE cp_main_variables, ONLY : nprint_nfi, distribute_lambda, descla, distribute_zmat
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_image_comm
......@@ -1809,7 +1809,7 @@ MODULE cp_restart
!
USE electrons_base, ONLY : iupdwn, nupdwn
USE gvecw, ONLY : ngw
USE reciprocal_vectors, ONLY : ig_l2g
USE gvect, ONLY : ig_l2g
!
IMPLICIT NONE
!
......@@ -2184,7 +2184,7 @@ MODULE cp_restart
!
USE gvecw, ONLY : ngw, ngw_g
USE control_flags, ONLY : gamma_only
USE reciprocal_vectors, ONLY : ig_l2g, mill
USE gvect, ONLY : ig_l2g, mill
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_image_comm
USE io_global, ONLY : ionode
......
......@@ -14,7 +14,7 @@
!
USE kinds, ONLY: DP
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gg, g
USE gvect, ONLY: gg, g
USE ions_base, ONLY: nsp, na, nat
USE cell_base, ONLY: tpiba
USE atom, ONLY: rgrid
......@@ -133,7 +133,7 @@ END FUNCTION
!
USE ions_base, ONLY: na
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE cvan, ONLY: ish, nvb
USE uspp_param, ONLY: nh
USE uspp, ONLY: qq
......@@ -197,9 +197,9 @@ END FUNCTION
!
USE kinds, ONLY: DP
USE ions_base, ONLY: nsp
USE reciprocal_vectors, ONLY: gstart, g, gg
USE gvect, ONLY: gstart, g, gg
USE gvecs, ONLY: ngms
USE gvecp, ONLY: ngm, nl
USE gvect, ONLY: ngm, nl
USE cell_base, ONLY: omega, ainv, tpiba2
USE mp, ONLY: mp_sum
USE mp_global, ONLY: intra_image_comm
......@@ -274,7 +274,7 @@ END FUNCTION
USE kinds, ONLY: DP
USE ions_base, ONLY: na, nsp, nat
USE io_global, ONLY: stdout
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE cvan, ONLY: ish, nvb
USE uspp, ONLY: nkb, qq
USE uspp_param, ONLY: nh
......@@ -347,7 +347,7 @@ END FUNCTION
USE kinds, ONLY: DP
USE ions_base, ONLY: na, nsp, nat
USE io_global, ONLY: stdout
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE cvan, ONLY: ish, nvb
USE uspp, ONLY: nkb, qq
USE uspp_param, ONLY: nh
......@@ -411,7 +411,7 @@ END FUNCTION
USE kinds, ONLY: DP
USE constants, ONLY: pi, fpi
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE gvecw, ONLY: ggp
USE mp, ONLY: mp_sum
USE mp_global, ONLY: intra_image_comm
......@@ -469,7 +469,7 @@ END FUNCTION
USE mp, ONLY: mp_sum
USE mp_global, ONLY: intra_image_comm
USE kinds, ONLY: DP
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
!
IMPLICIT NONE
!
......@@ -568,7 +568,7 @@ END FUNCTION
USE gvecw, ONLY: ngw
USE kinds, ONLY: DP
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
!
IMPLICIT NONE
!
......@@ -607,7 +607,7 @@ END FUNCTION
USE uspp, ONLY : nkb, nhsavb=>nkbus
USE gvecw, ONLY: ngw
USE kinds, ONLY: DP
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
!
IMPLICIT NONE
!
......@@ -1527,7 +1527,7 @@ END FUNCTION
USE mp_global, ONLY: intra_image_comm
USE mp, ONLY: mp_sum
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE grid_dimensions, ONLY: nr1, nr2, nr3, nrxx
USE cell_base, ONLY: omega
USE cvan, ONLY: nvb, ish
......@@ -1666,10 +1666,10 @@ END FUNCTION
USE io_global, ONLY: stdout
USE ions_base, ONLY: nsp, na, nat, rcmax, compute_eextfor
USE gvecs
USE gvecp, ONLY: ngm, nl, nlm
USE gvect, ONLY: ngm, nl, nlm
USE cell_base, ONLY: omega, r_to_s
USE cell_base, ONLY: a1, a2, a3, tpiba2, h, ainv
USE reciprocal_vectors, ONLY: gstart, gg, g
USE gvect, ONLY: gstart, gg, g
USE grid_dimensions, ONLY: nr1, nr2, nr3, nrxx
USE smooth_grid_dimensions, ONLY: nrxxs
USE electrons_base, ONLY: nspin
......@@ -2344,7 +2344,7 @@ end function set_Hubbard_l
use kinds, ONLY: DP
use ions_base, only: na, nat, nsp
use gvecw, only: ngw
use reciprocal_vectors, only: gstart
use gvect, only: gstart
USE uspp, ONLY: nhsa=>nkb
USE uspp_param, ONLY: upf
use electrons_base, only: nspin, n => nbsp, nx => nbspx, ispin, f
......@@ -2732,7 +2732,7 @@ end function set_Hubbard_l
!
use ions_base, only: na, nsp
use gvecw, only: ngw
use reciprocal_vectors, only: gg, g, gstart
use gvect, only: gg, g, gstart
use cell_base, only: omega, tpiba
use constants, only: fpi
USE atom, ONLY: rgrid
......@@ -2914,7 +2914,7 @@ end function set_Hubbard_l
!
use ions_base, only: na, nat
use gvecw, only: ngw
use reciprocal_vectors, only: g, gstart
use gvect, only: g, gstart
use electrons_base, only: n => nbsp, nx => nbspx
! use gvec
! use constants
......@@ -3070,7 +3070,7 @@ end function set_Hubbard_l
USE mp_global, ONLY: intra_image_comm
USE mp, ONLY: mp_sum
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE gvect, ONLY: gstart
USE ions_base, ONLY: nsp, na, nat
USE uspp, ONLY: nhsa => nkb
!
......@@ -3129,7 +3129,7 @@ end function set_Hubbard_l
!
USE kinds, ONLY: DP
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart, gg, g
USE gvect, ONLY: gstart, gg, g
USE ions_base, ONLY: nsp, na, nat
USE cell_base, ONLY: tpiba, omega !#@@@
USE atom, ONLY: rgrid
......
......@@ -13,7 +13,7 @@
!
! contribution from metaGGA
use kinds, only: dp
use reciprocal_vectors, only : g
use gvect, only : g
use gvecs, only : ngms, nlsm, nls
use gvecw, only : ngw
use smooth_grid_dimensions, only : nrxxs
......@@ -70,8 +70,8 @@
use control_flags, only: tpre
use gvecs
use gvecw, only: ngw
use reciprocal_vectors, only: g
use gvecp, only: nl, nlm
use gvect, only: g
use gvect, only: nl, nlm
use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
use cell_base
use smooth_grid_dimensions, only: nrxxs
......@@ -257,7 +257,7 @@
use io_global, only: stdout
use ions_base, only: nas => nax, nsp, na, nat
use gvecs
use gvecp, only: ngm, nl, nlm
use gvect, only: ngm, nl, nlm
use cell_base, only: omega
use cell_base, only: a1, a2, a3, tpiba2
use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
......
......@@ -39,11 +39,11 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
berry_energy2, pberryel2, pberryion2
USE ensemble_dft, ONLY : tens, z0t, gibbsfe
USE cg_module, ONLY : tcg, cg_update, c0old
USE gvecp, ONLY : ngm
USE gvect, ONLY : ngm
USE gvecs, ONLY : ngms
USE gvecb, ONLY : ngb
USE gvecw, ONLY : ngw
USE reciprocal_vectors, ONLY : gstart, mill, eigts1, eigts2, eigts3
USE gvect, ONLY : gstart, mill, eigts1, eigts2, eigts3
USE ions_base, ONLY : na, nat, pmass, nax, nsp, rcmax
USE ions_base, ONLY : ind_srt, ions_cofmass, ions_kinene, &
ions_temp, ions_thermal_stress, if_pos, extfor
......@@ -100,7 +100,7 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
USE cell_base, ONLY : cell_kinene, cell_gamma, &
cell_move, cell_hmove
USE gvecw, ONLY : ecutwfc
USE gvecp, ONLY : ecutrho
USE gvect, ONLY : ecutrho
USE time_step, ONLY : delt, tps, dt2, twodelt
USE cp_interfaces, ONLY : cp_print_rho, nlfh, print_lambda
USE cp_main_variables, ONLY : acc, bec, lambda, lambdam, lambdap, &
......
......@@ -31,7 +31,7 @@ subroutine formf( tfirst, eself )
use pseudopotential, ONLY : tpstab, vps_sp, dvps_sp
use cp_interfaces, ONLY : build_pstab
use splines, ONLY : spline
use reciprocal_vectors, ONLY : gstart, gg
use gvect, ONLY : gstart, gg
use constants, ONLY : autoev
!
implicit none
......@@ -358,7 +358,7 @@ subroutine nlinit
use atom, ONLY : rgrid
use qgb_mod, ONLY : qgb
use gvecb, ONLY : ngb
use gvecp, ONLY : ngm
use gvect, ONLY : ngm
use cdvan, ONLY : dbeta
use dqgb_mod, ONLY : dqgb
use betax, ONLY : qradx, dqradx, refg, betagx, mmx, dbetagx
......
......@@ -23,8 +23,8 @@ SUBROUTINE deallocate_modules_var()
USE efield_module, ONLY : deallocate_efield
USE ensemble_dft, ONLY : deallocate_ensemble_dft
USE cg_module, ONLY : deallocate_cg
USE reciprocal_vectors, ONLY : deallocate_recvecs
USE gvecp, ONLY : deallocate_gvecp
USE gvect, ONLY : deallocate_gvect
USE gvect, ONLY : deallocate_gvect
USE gvecs, ONLY : deallocate_gvecs
USE gvecw, ONLY : deallocate_gvecw
USE gvecb, ONLY : deallocate_gvecb
......@@ -71,8 +71,7 @@ SUBROUTINE deallocate_modules_var()
CALL deallocate_cg( )
CALL deallocate_core()
CALL deallocate_uspp()
CALL deallocate_recvecs()
CALL deallocate_gvecp()
CALL deallocate_gvect()
CALL deallocate_gvecs()
CALL deallocate_gvecw()
CALL deallocate_gvecb( )
......
......@@ -15,7 +15,7 @@
! of e(xc) with respect to to cell parameter h(i,j)
!
use funct, only : dft_is_gradient, dft_is_meta
use gvecp, only : ngm
use gvect, only : ngm
use gvecs, only : ngms
use grid_dimensions, only : nr1, nr2, nr3, nrxx
use cell_base, only : ainv, omega, h
......@@ -267,8 +267,8 @@
!
USE kinds, ONLY: DP
use control_flags, only: iprint, tpre
use reciprocal_vectors, only: g
use gvecp, only: ngm, nl, nlm
use gvect, only: g
use gvect, only: ngm, nl, nlm
use grid_dimensions, only: nr1, nr2, nr3, nrxx, nr1x, nr2x, nr3x
use cell_base, only: ainv, tpiba, omega
use cp_main_variables, only: drhog
......
......@@ -76,7 +76,7 @@
SUBROUTINE rho2psi( grid_type, psi, nnr, rho, ng )
!
use gvecp, only: nlm, nl
use gvect, only: nlm, nl
use gvecs, only: nlsm, nls
use kinds, only: DP
......@@ -130,7 +130,7 @@
SUBROUTINE psi2c( psi, nnr, c, ca, ng, iflg )
use gvecp, only: nlm, nl
use gvect, only: nlm, nl
use gvecs, only: nlsm, nls
use kinds, only: DP
......@@ -207,7 +207,7 @@
SUBROUTINE psi2rho( grid_type, psi, nnr, rho, ng )
use gvecp, only: nlm, nl
use gvect, only: nlm, nl
use gvecs, only: nlsm, nls
use kinds, only: DP
......
......@@ -34,8 +34,8 @@ SUBROUTINE from_scratch( )
USE core, ONLY : nlcc_any, rhoc
USE gvecw, ONLY : ngw
USE gvecs, ONLY : ngms
USE gvecp, ONLY : ngm
USE reciprocal_vectors, ONLY : gstart, mill, eigts1, eigts2, eigts3
USE gvect, ONLY : ngm
USE gvect, ONLY : gstart, mill, eigts1, eigts2, eigts3
USE cvan, ONLY : nvb
USE cp_electronic_mass, ONLY : emass
USE efield_module, ONLY : tefield, efield_berry_setup, berry_energy, &
......
......@@ -16,8 +16,8 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
! in: charge density on G-space out: gradient in R-space
!
use cell_base
use gvecp, only: ngm, nl, nlm
use reciprocal_vectors
use gvect, only: ngm, nl, nlm
use gvect
USE fft_interfaces, ONLY: invfft
USE fft_base, ONLY: dfftp
use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
......
......@@ -21,7 +21,7 @@ subroutine gtable( ipol, ctable)
! a orthorombic primitive cell is supposed
use kinds, only: dp
use gvecw, only: ngw
use reciprocal_vectors, only: mill
use gvect, only: mill
use mp, only: mp_sum
use io_global, only: ionode, stdout
use mp_global, only: intra_image_comm
......@@ -115,7 +115,7 @@ subroutine gtablein( ipol, ctabin)
use kinds, only: dp
use gvecw, only: ngw
use reciprocal_vectors, only: mill
use gvect, only: mill
use mp, only: mp_sum
use io_global, only: ionode, stdout
use mp_global, only: intra_image_comm
......@@ -192,7 +192,7 @@ subroutine find_whose_is_g
!this subroutine set the correspondence G-->Proc
USE gvecw, ONLY : ngw, ngw_g
USE reciprocal_vectors, ONLY : ig_l2g, mill_g, mill
USE gvect, ONLY : ig_l2g, mill_g, mill
USE mp, ONLY : mp_sum
USE io_global, ONLY : stdout
USE mp_global, ONLY : me_image, nproc_image, intra_image_comm
......@@ -233,7 +233,7 @@ subroutine gtable_missing
USE efield_module, ONLY : ctable_missing_1,ctable_missing_2, whose_is_g,n_g_missing_p,&
& ctable_missing_rev_1,ctable_missing_rev_2
USE gvecw, ONLY : ngw, ngw_g
USE reciprocal_vectors, ONLY : ig_l2g, mill_g, mill, gstart
USE gvect, ONLY : ig_l2g, mill_g, mill, gstart
USE mp, ONLY : mp_sum, mp_max, mp_alltoall
USE io_global, ONLY : stdout
USE mp_global, ONLY : me_image, nproc_image, intra_image_comm, world_comm
......@@ -451,7 +451,7 @@ subroutine gtable_missing_inv
USE efield_module, ONLY : ctabin_missing_1,ctabin_missing_2, whose_is_g,n_g_missing_m,&
& ctabin_missing_rev_1,ctabin_missing_rev_2
USE gvecw, ONLY : ngw, ngw_g
USE reciprocal_vectors, ONLY : ig_l2g, mill_g, mill, gstart
USE gvect, ONLY : ig_l2g, mill_g, mill, gstart
USE mp, ONLY : mp_sum, mp_max, mp_alltoall
USE io_global, ONLY : stdout
USE mp_global, ONLY : me_image, nproc_image, intra_image_comm, world_comm
......
!
! Copyright (C) 2010 Quantum ESPRESSO 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 .
!
!=----------------------------------------------------------------------------=!
MODULE gvecw
!=----------------------------------------------------------------------------=!
USE kinds, ONLY: DP
IMPLICIT NONE
SAVE
! ... G vectors less than the wave function cut-off ( ecutwfc )
INTEGER :: ngw = 0 ! local number of G vectors
INTEGER :: ngw_g= 0 ! in parallel execution global number of G vectors,
! in serial execution this is equal to ngw
INTEGER :: ngwx = 0 ! maximum local number of G vectors
INTEGER :: ng0 = 0 ! first G-vector with nonzero modulus
! needed in the parallel case (G=0 is on one node only!)
REAL(DP) :: ecutwfc = 0.0_DP
REAL(DP) :: gcutw = 0.0_DP
! values for costant cut-off computations
REAL(DP) :: ecfixed=0.0_DP ! value of the constant cut-off
REAL(DP) :: qcutz = 0.0_DP ! height of the penalty function (above ecfix)
REAL(DP) :: q2sigma=0.0_DP ! spread of the penalty function around ecfix
LOGICAL :: tecfix = .FALSE. ! .TRUE. if constant cut-off is in use
! augmented cut-off for k-point calculation