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init_us_0.f90 and init_us_b0.f90 disentangled and moved to upflib.

This commit is contained in:
Andrea Ferretti 2021-01-15 23:41:27 +01:00
parent cb3ff9d9e4
commit dd000d90c9
18 changed files with 70 additions and 73 deletions
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7
FFTXlib/make.depend
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@ -75,3 +75,10 @@ scatter_mod.o : fft_types.o
stick_base.o : fft_param.o
tg_gather.o : fft_param.o
tg_gather.o : fft_types.o
fft_stick.o :
fft_stick.o :
fftw.o :
fftw_dp.o :
fftw_dp.o :
fftw_sp.o :
fftw_sp.o :

3
Modules/ions_base.f90
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@ -11,6 +11,7 @@
USE kinds, ONLY : DP
USE parameters, ONLY : ntypx
USE uspp_param, ONLY : nsp
!
IMPLICIT NONE
SAVE
@ -19,8 +20,6 @@
! 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 :: nsp = 0
INTEGER :: na(ntypx) = 0
INTEGER :: nax = 0
INTEGER :: nat = 0

1
Modules/make.depend
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@ -164,6 +164,7 @@ io_files.o : kind.o
io_files.o : mp_images.o
io_files.o : parameters.o
io_files.o : wrappers.o
ions_base.o : ../upflib/uspp.o
ions_base.o : cell_base.o
ions_base.o : constants.o
ions_base.o : io_global.o

1
PHonon/PH/make.depend
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@ -1214,6 +1214,7 @@ phescf.o : phcom.o
phescf.o : ramanm.o
phescf.o : write_hub.o
phonon.o : ../../Modules/check_stop.o
phonon.o : ../../Modules/control_flags.o
phonon.o : ../../Modules/environment.o
phonon.o : ../../Modules/mp_global.o
phonon.o : ph_restart.o

2
PW/src/Makefile
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@ -122,8 +122,6 @@ hinit1.o \
init_ns.o \
init_q_aeps.o \
init_run.o \
init_us_0.o \
init_us_b0.o \
init_us_1.o \
init_us_2.o \
init_at_1.o \

8
PW/src/hinit0.f90
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@ -17,7 +17,8 @@ SUBROUTINE hinit0()
USE cell_base, ONLY : alat, at, bg, omega
USE cellmd, ONLY : omega_old, at_old, lmovecell
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, g, eigts1, eigts2, eigts3
USE gvect, ONLY : ecutrho, ngm, g, eigts1, eigts2, eigts3
USE gvecw, ONLY : ecutwfc
USE vlocal, ONLY : strf
USE realus, ONLY : generate_qpointlist, betapointlist, &
init_realspace_vars, real_space
@ -25,6 +26,7 @@ SUBROUTINE hinit0()
USE control_flags, ONLY : tqr, tq_smoothing, tbeta_smoothing, restart
USE io_global, ONLY : stdout
USE noncollin_module, ONLY : report
USE mp_bands, ONLY : intra_bgrp_comm
!
IMPLICIT NONE
REAL (dp) :: alat_old
@ -37,8 +39,8 @@ SUBROUTINE hinit0()
!
! ... k-point independent parameters of non-local pseudopotentials
!
IF (tbeta_smoothing) CALL init_us_b0()
IF (tq_smoothing) CALL init_us_0()
IF (tbeta_smoothing) CALL init_us_b0(ecutwfc,intra_bgrp_comm)
IF (tq_smoothing) CALL init_us_0(ecutrho,intra_bgrp_comm)
CALL init_us_1()
IF ( lda_plus_U .AND. ( U_projection == 'pseudo' ) ) CALL init_q_aeps()
CALL init_at_1()

25
PW/src/make.depend
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@ -942,9 +942,11 @@ h_psi_meta.o : scf_mod.o
hinit0.o : ../../Modules/cell_base.o
hinit0.o : ../../Modules/control_flags.o
hinit0.o : ../../Modules/fft_base.o
hinit0.o : ../../Modules/gvecw.o
hinit0.o : ../../Modules/io_global.o
hinit0.o : ../../Modules/ions_base.o
hinit0.o : ../../Modules/kind.o
hinit0.o : ../../Modules/mp_bands.o
hinit0.o : ../../Modules/noncol.o
hinit0.o : ../../Modules/recvec.o
hinit0.o : atomic_wfc_mod.o
@ -1022,17 +1024,6 @@ init_run.o : newd.o
init_run.o : paw_init.o
init_run.o : pwcom.o
init_run.o : symme.o
init_us_0.o : ../../Modules/cell_base.o
init_us_0.o : ../../Modules/constants.o
init_us_0.o : ../../Modules/io_global.o
init_us_0.o : ../../Modules/ions_base.o
init_us_0.o : ../../Modules/kind.o
init_us_0.o : ../../Modules/mp_bands.o
init_us_0.o : ../../Modules/recvec.o
init_us_0.o : ../../UtilXlib/mp.o
init_us_0.o : ../../upflib/atom.o
init_us_0.o : ../../upflib/uspp.o
init_us_0.o : pwcom.o
init_us_1.o : ../../Modules/cell_base.o
init_us_1.o : ../../Modules/constants.o
init_us_1.o : ../../Modules/ions_base.o
@ -1054,16 +1045,6 @@ init_us_2.o : ../../upflib/gth.o
init_us_2.o : ../../upflib/splinelib.o
init_us_2.o : ../../upflib/uspp.o
init_us_2.o : pwcom.o
init_us_b0.o : ../../Modules/constants.o
init_us_b0.o : ../../Modules/gvecw.o
init_us_b0.o : ../../Modules/io_global.o
init_us_b0.o : ../../Modules/ions_base.o
init_us_b0.o : ../../Modules/kind.o
init_us_b0.o : ../../Modules/mp_bands.o
init_us_b0.o : ../../UtilXlib/mp.o
init_us_b0.o : ../../upflib/atom.o
init_us_b0.o : ../../upflib/uspp.o
init_us_b0.o : pwcom.o
init_vloc.o : ../../Modules/cell_base.o
init_vloc.o : ../../Modules/ions_base.o
init_vloc.o : ../../Modules/kind.o
@ -1749,6 +1730,7 @@ pw_restart_new.o : xdm_dispersion.o
pwcom.o : ../../Modules/kind.o
pwcom.o : ../../Modules/parameters.o
pwcom.o : ../../upflib/upf_params.o
pwcom.o : ../../upflib/uspp_data.o
pwscf.o : ../../Modules/command_line_options.o
pwscf.o : ../../Modules/environment.o
pwscf.o : ../../Modules/mp_global.o
@ -1781,6 +1763,7 @@ read_file_new.o : ../../Modules/io_files.o
read_file_new.o : ../../Modules/io_global.o
read_file_new.o : ../../Modules/ions_base.o
read_file_new.o : ../../Modules/kind.o
read_file_new.o : ../../Modules/mp_bands.o
read_file_new.o : ../../Modules/noncol.o
read_file_new.o : ../../Modules/paw_variables.o
read_file_new.o : ../../Modules/read_pseudo.o

24
PW/src/pwcom.f90
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@ -420,29 +420,7 @@ END MODULE cellmd
!
!
MODULE us
!
!! These parameters are needed with the US pseudopotentials.
!
USE kinds, ONLY : DP
!
SAVE
!
INTEGER :: nqxq
!! size of interpolation table
INTEGER :: nqx
!! number of interpolation points
REAL(DP), PARAMETER:: dq = 0.01D0
!! space between points in the pseudopotential tab.
REAL(DP), ALLOCATABLE :: qrad(:,:,:,:)
!! radial FT of Q functions
REAL(DP), ALLOCATABLE :: tab(:,:,:)
!! interpolation table for PPs
REAL(DP), ALLOCATABLE :: tab_at(:,:,:)
!! interpolation table for atomic wfc
LOGICAL :: spline_ps = .FALSE.
REAL(DP), ALLOCATABLE :: tab_d2y(:,:,:)
!! for cubic splines
!
use uspp_data
END MODULE us
!
!

8
PW/src/read_file_new.f90
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@ -141,9 +141,10 @@ SUBROUTINE post_xml_init ( )
USE Coul_cut_2D, ONLY : do_cutoff_2D, cutoff_fact
USE ions_base, ONLY : nat, nsp, tau, ityp
USE recvec_subs, ONLY : ggen, ggens
USE gvect, ONLY : gg, ngm, g, gcutm, mill, ngm_g, ig_l2g, &
USE gvect, ONLY : ecutrho, gg, ngm, g, gcutm, mill, ngm_g, ig_l2g, &
eigts1, eigts2, eigts3, gstart, gshells
USE gvecs, ONLY : ngms, gcutms
USE gvecw, ONLY : ecutwfc
USE fft_rho, ONLY : rho_g2r
USE fft_base, ONLY : dfftp, dffts
USE scf, ONLY : rho, rho_core, rhog_core, v
@ -158,6 +159,7 @@ SUBROUTINE post_xml_init ( )
USE spin_orb, ONLY : lspinorb
USE cell_base, ONLY : at, bg, set_h_ainv
USE symm_base, ONLY : d1, d2, d3
USE mp_bands, ONLY : intra_bgrp_comm
USE realus, ONLY : betapointlist, generate_qpointlist, &
init_realspace_vars,real_space
!
@ -224,8 +226,8 @@ SUBROUTINE post_xml_init ( )
! ... the core correction charge (if any) - from hinit0.f90
!
CALL init_vloc()
IF (tbeta_smoothing) CALL init_us_b0()
IF (tq_smoothing) CALL init_us_0()
IF (tbeta_smoothing) CALL init_us_b0(ecutwfc,intra_bgrp_comm)
IF (tq_smoothing) CALL init_us_0(ecutrho,intra_bgrp_comm)
CALL init_us_1()
IF ( lda_plus_U .AND. ( U_projection == 'pseudo' ) ) CALL init_q_aeps()
CALL init_at_1()

1
TDDFPT/src/make.depend
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@ -262,6 +262,7 @@ lr_dvpsi_eels.o : lr_variables.o
lr_eels_main.o : ../../LR_Modules/lrcom.o
lr_eels_main.o : ../../Modules/check_stop.o
lr_eels_main.o : ../../Modules/constants.o
lr_eels_main.o : ../../Modules/control_flags.o
lr_eels_main.o : ../../Modules/environment.o
lr_eels_main.o : ../../Modules/fft_base.o
lr_eels_main.o : ../../Modules/io_files.o

2
install/makedeps.sh
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@ -62,6 +62,8 @@ for dir in $dirs; do
DEPEND3="$LEVEL2/include $LEVEL2/FFTXlib $LEVEL2/LAXlib $LEVEL2/UtilXlib"
DEPEND2="$DEPEND3 $LEVEL2/upflib $LEVEL2/Modules"
case $DIR in
upflib )
DEPENDS="$LEVEL1/include $LEVEL1/UtilXlib" ;;
Modules )
DEPENDS="$DEPEND1" ;;
LR_Modules )

3
upflib/CMakeLists.txt
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@ -1,6 +1,8 @@
set(sources
atom.f90
atomic_number.f90
init_us_0.f90
init_us_b0.f90
upf_erf.f90
upf_utils.f90
gth.f90
@ -26,6 +28,7 @@ set(sources
upf_parallel_include.f90
upf_to_internal.f90
uspp.f90
uspp_data.f90
write_upf_new.f90
xmltools.f90
ylmr2.f90)

4
upflib/Makefile
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@ -3,6 +3,7 @@
include ../make.inc
QEMODS = libupf.a
MODFLAGS= $(MOD_FLAG)../UtilXlib
# list of modules
@ -12,6 +13,8 @@ atomic_number.o \
upf_erf.o \
upf_utils.o \
gth.o \
init_us_0.o \
init_us_b0.o \
pseudo_types.o \
radial_grids.o \
read_cpmd.o \
@ -34,6 +37,7 @@ upf_params.o \
upf_parallel_include.o \
upf_to_internal.o \
uspp.o \
uspp_data.o \
write_upf_new.o \
xmltools.o \
ylmr2.o

19
PW/src/init_us_0.f90 → upflib/init_us_0.f90
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@ -7,7 +7,7 @@
!
!
!-----------------------------------------------------------------------------------
SUBROUTINE init_us_0
SUBROUTINE init_us_0(ecutrho,intra_bgrp_comm)
!---------------------------------------------------------------------------------
!! This routine performs the following task: for each uspp or paw pseudopotential
!! the l-dependent aumentation charge \(\text{ q_nb_mb_l}\)(r), stored in
@ -21,20 +21,19 @@ SUBROUTINE init_us_0
!! \[ \text{filter}(x,a,\text{nn}) = e^{-\text{axx}} \sum_{k=0,\text{nn}}
!! \frac{\text{axx}^k}{k!}\ . \]
!
USE kinds, ONLY: DP
USE gvect, ONLY: ecutrho
USE io_global, ONLY: stdout
USE constants, ONLY: fpi, sqrt2, eps8, eps6
USE upf_kinds, ONLY: DP
USE upf_io, ONLY: stdout
USE upf_const, ONLY: fpi, sqrt2, eps8, eps6
USE atom, ONLY: rgrid
USE ions_base, ONLY: ntyp => nsp
USE cell_base, ONLY: omega, tpiba
USE us, ONLY: dq
USE uspp_param, ONLY: upf, lmaxq, nbetam
USE mp_bands, ONLY: intra_bgrp_comm
USE uspp_data, ONLY: dq
USE uspp_param, ONLY: ntyp => nsp, upf, lmaxq, nbetam
USE mp, ONLY: mp_sum
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: ecutrho
INTEGER, INTENT(IN) :: intra_bgrp_comm
!
! ... local variables
!
! sdg

18
PW/src/init_us_b0.f90 → upflib/init_us_b0.f90
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@ -6,23 +6,23 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------
SUBROUTINE init_us_b0
SUBROUTINE init_us_b0(ecutwfc,intra_bgrp_comm)
!----------------------------------------------------------------------
!! In this routine the beta_l(r) are smoothed.
!
USE kinds, ONLY : DP
USE gvecw, ONLY : ecutwfc
USE io_global, ONLY : stdout
USE constants, ONLY : fpi
USE upf_kinds, ONLY : DP
USE upf_io, ONLY : stdout
USE upf_const, ONLY : fpi
USE atom, ONLY : rgrid
USE ions_base, ONLY : ntyp => nsp
USE us, ONLY : dq
USE uspp_param, ONLY : upf, nbetam
USE mp_bands, ONLY : intra_bgrp_comm
USE uspp_data, ONLY : dq
USE uspp_param, ONLY : ntyp => nsp, upf, nbetam
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: ecutwfc
INTEGER, INTENT(IN) :: intra_bgrp_comm
!
! FILTER PARAMETERS: see REAL(DP) FUNCTION filter( x, a, n ) below for full definition and meaning.
INTEGER :: nf ! Smoothing parameter, order of the polynomial in the inverse gaussian approximant.
REAL(DP):: af ! Smoothing parameter, exponent of the gaussian decaying factor, to be chosen so that

15
upflib/make.depend
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@ -9,6 +9,20 @@ gth.o : pseudo_types.o
gth.o : upf_const.o
gth.o : upf_kinds.o
gth.o : upf_params.o
init_us_0.o : ../UtilXlib/mp.o
init_us_0.o : atom.o
init_us_0.o : upf_const.o
init_us_0.o : upf_io.o
init_us_0.o : upf_kinds.o
init_us_0.o : uspp.o
init_us_0.o : uspp_data.o
init_us_b0.o : ../UtilXlib/mp.o
init_us_b0.o : atom.o
init_us_b0.o : upf_const.o
init_us_b0.o : upf_io.o
init_us_b0.o : upf_kinds.o
init_us_b0.o : uspp.o
init_us_b0.o : uspp_data.o
pseudo_types.o : upf_kinds.o
radial_grids.o : upf_const.o
radial_grids.o : upf_kinds.o
@ -70,6 +84,7 @@ uspp.o : upf_const.o
uspp.o : upf_invmat.o
uspp.o : upf_kinds.o
uspp.o : upf_params.o
uspp_data.o : upf_kinds.o
virtual_v2.o : pseudo_types.o
virtual_v2.o : splinelib.o
virtual_v2.o : upf.o

1
upflib/upf_const.f90
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@ -22,6 +22,7 @@ MODULE upf_const
REAL(DP), PARAMETER :: pi = 3.14159265358979323846_DP
REAL(DP), PARAMETER :: tpi = 2.0_DP * pi
REAL(DP), PARAMETER :: fpi = 4.0_DP * pi
REAL(DP), PARAMETER :: sqrt2 = 1.41421356237309504880_DP
!
! ... zero up to a given accuracy
!

1
upflib/uspp.f90
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@ -16,6 +16,7 @@ MODULE uspp_param
SAVE
PRIVATE :: randy
!
INTEGER :: nsp ! actual number of species
TYPE (pseudo_upf), ALLOCATABLE, TARGET :: upf(:)
INTEGER :: &