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Variables na, nat, nax, ityp brought back from upf_ions into ions_base

This commit is contained in:
Paolo Giannozzi 2021-02-26 08:40:40 +00:00
parent 3b12e8a544
commit c2873ab3f1
3 changed files with 9 additions and 13 deletions
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10
Modules/ions_base.f90
View File

@ -11,7 +11,7 @@
USE kinds, ONLY : DP
USE parameters, ONLY : ntypx
USE upf_ions, ONLY : nsp,na,nax,nat,ityp
USE upf_ions, ONLY : nsp
!
IMPLICIT NONE
SAVE
@ -20,6 +20,14 @@
! na(is) = number of atoms of species is
! nax = max number of atoms of a given species
! nat = total number of atoms of all species
INTEGER :: nax = 0
INTEGER :: nat = 0
INTEGER :: na(ntypx)= 0
! ityp( i ) = the type of i-th atom in stdin
INTEGER, ALLOCATABLE :: ityp(:)
! zv(is) = (pseudo-)atomic charge
! amass(is) = mass of ions, in atomic mass units

4
XSpectra/src/make.depend
View File

@ -109,7 +109,6 @@ paw_gipaw.o : ../../upflib/atom.o
paw_gipaw.o : ../../upflib/pseudo_types.o
paw_gipaw.o : ../../upflib/radial_grids.o
paw_gipaw.o : ../../upflib/read_upf_v1.o
paw_gipaw.o : ../../upflib/upf_params.o
plot_xanes_cross_sections.o : ../../Modules/constants.o
plot_xanes_cross_sections.o : ../../Modules/io_global.o
plot_xanes_cross_sections.o : ../../Modules/kind.o
@ -171,7 +170,6 @@ xanes_dipole.o : ../../Modules/ions_base.o
xanes_dipole.o : ../../Modules/kind.o
xanes_dipole.o : ../../Modules/mp_pools.o
xanes_dipole.o : ../../Modules/mp_world.o
xanes_dipole.o : ../../Modules/parameters.o
xanes_dipole.o : ../../Modules/recvec.o
xanes_dipole.o : ../../Modules/wavefunctions.o
xanes_dipole.o : ../../PW/src/atomic_wfc_mod.o
@ -196,7 +194,6 @@ xanes_dipole_general_edge.o : ../../Modules/ions_base.o
xanes_dipole_general_edge.o : ../../Modules/kind.o
xanes_dipole_general_edge.o : ../../Modules/mp_images.o
xanes_dipole_general_edge.o : ../../Modules/mp_pools.o
xanes_dipole_general_edge.o : ../../Modules/parameters.o
xanes_dipole_general_edge.o : ../../Modules/recvec.o
xanes_dipole_general_edge.o : ../../Modules/wavefunctions.o
xanes_dipole_general_edge.o : ../../PW/src/ldaU.o
@ -220,7 +217,6 @@ xanes_quadrupole.o : ../../Modules/ions_base.o
xanes_quadrupole.o : ../../Modules/kind.o
xanes_quadrupole.o : ../../Modules/mp_pools.o
xanes_quadrupole.o : ../../Modules/mp_world.o
xanes_quadrupole.o : ../../Modules/parameters.o
xanes_quadrupole.o : ../../Modules/recvec.o
xanes_quadrupole.o : ../../Modules/wavefunctions.o
xanes_quadrupole.o : ../../PW/src/atomic_wfc_mod.o

8
upflib/upf_ions.f90
View File

@ -14,15 +14,7 @@ MODULE upf_ions
IMPLICIT NONE
SAVE
! nsp = number of species
! na(is) = number of atoms of species is
! nax = max number of atoms of a given species
! nat = total number of atoms of all species
INTEGER :: na(npsx) = 0
INTEGER :: nax = 0
INTEGER :: nat = 0
!
! ityp( i ) = the type of i-th atom in stdin
INTEGER, ALLOCATABLE :: ityp(:)
CONTAINS
!