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Fixing minor bugs revealed while writing conda recipe #5

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merged 6 commits into from
Sep 28, 2022
Merged

Fixing minor bugs revealed while writing conda recipe #5

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b073117
Removing !$$ from fortran source
elinscott Sep 21, 2022
9cd3ec6
Making sure we don't try and compile the local copy of lapack
elinscott Sep 21, 2022
3c7a861
Adding a path to the find command in make install
elinscott Sep 21, 2022
3d1545b
Remove unseless make_clean for unexisting directories
nscolonna Sep 26, 2022
ed79264
Stop configuration if LAPACK or BLAS or FFT library is not found
nscolonna Sep 27, 2022
7e299c2
Update Makefile for flib. Remove internal blas/lapack routines.
nscolonna Sep 27, 2022
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6 changes: 0 additions & 6 deletions CPV/input.f90
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Expand Up @@ -263,9 +263,7 @@ SUBROUTINE set_control_flags()
tbeg_ => tbeg
USE control_flags, ONLY: ekin_conv_thr_ => ekin_conv_thr, &
etot_conv_thr_ => etot_conv_thr, &
!$$
esic_conv_thr_ => esic_conv_thr, &
!$$
forc_conv_thr_ => forc_conv_thr, &
ekin_maxiter_ => ekin_maxiter
USE control_flags, ONLY: force_pairing_ => force_pairing
Expand Down Expand Up @@ -298,9 +296,7 @@ SUBROUTINE set_control_flags()
USE input_parameters, ONLY: &
electron_dynamics, electron_damping, electron_temperature, &
ion_dynamics, ekin_conv_thr, etot_conv_thr, forc_conv_thr, &
!$$
esic_conv_thr, &
!$$
electron_maxstep, ion_damping, ion_temperature, ion_velocities, tranp, &
amprp, ion_nstepe, cell_nstepe, cell_dynamics, cell_damping, &
cell_parameters, cell_velocities, cell_temperature, force_pairing, &
Expand Down Expand Up @@ -336,9 +332,7 @@ SUBROUTINE set_control_flags()
tchi2_ = tchi2_inp
ekin_conv_thr_ = ekin_conv_thr
etot_conv_thr_ = etot_conv_thr
!$$
esic_conv_thr_ = esic_conv_thr
!$$
hartree_only_sic_ = hartree_only_sic
iprint_manifold_overlap_ = iprint_manifold_overlap !added:giovanni spreads and manifold overlap
iprint_spreads_ = iprint_spreads
Expand Down
4 changes: 1 addition & 3 deletions Makefile
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Expand Up @@ -57,8 +57,6 @@ distclean veryclean : clean
config.log configure.msg config.status autom4te.cache \
espresso.tar.gz CPV/version.h ChangeLog* \
intel.pcl */intel.pcl
- cd examples ; ./make_clean
- cd atomic_doc ; ./make_clean
- if test -d GUI ; then \
( cd GUI ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= veryclean ; \
else $(MAKE) $(MFLAGS) TLDEPS= veryclean ; fi ) \
Expand Down Expand Up @@ -88,7 +86,7 @@ depend:

install:
mkdir -p $(PREFIX)/bin ; \
for x in `find -name *.x -type f` ; do \
for x in `find . -name *.x -type f` ; do \
cp -v $$x $(PREFIX)/bin/ ; done
@echo -e '\nkoopmans-kcp binaries are installed in $(PREFIX)/bin\n'

Expand Down
7 changes: 0 additions & 7 deletions Modules/control_flags.f90
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Expand Up @@ -44,11 +44,9 @@ MODULE control_flags
draw_pot, pot_number, & !added:linh draw vsic potentials
iprint_spreads, iprint_manifold_overlap, innerloop_until, &
hartree_only_sic !added:giovanni print spreads and manifold overlaps, and hartree-only sic
!$$
PUBLIC :: do_innerloop, do_innerloop_empty, do_innerloop_cg, innerloop_dd_nstep,&
innerloop_cg_nsd, innerloop_cg_nreset, innerloop_nmax, &
innerloop_init_n, innerloop_cg_ratio, innerloop_atleast, l_comp_cmplxfctn_index
!$$
!
PUBLIC :: fix_dependencies, check_flags
PUBLIC :: tksw, evc_restart, trhor, thdyn, iprsta, trhow
Expand Down Expand Up @@ -96,10 +94,8 @@ MODULE control_flags
LOGICAL :: force_pairing = .FALSE. ! Force pairing
LOGICAL :: tchi2 = .FALSE. ! Compute Chi^2
LOGICAL :: do_ee = .FALSE. ! Compute periodi-image correction
!$$
LOGICAL :: draw_pot = .FALSE. ! added:linh draw vsic potentials
INTEGER :: pot_number = 1 ! added:linh draw vsic potentials
!$$
INTEGER :: iprint_spreads=-1
INTEGER :: iprint_manifold_overlap=-1
LOGICAL :: hartree_only_sic=.false.
Expand All @@ -117,7 +113,6 @@ MODULE control_flags
INTEGER :: innerloop_init_n = 10000 ! Innerloop iterations with fixed threshold
INTEGER :: innerloop_atleast = 0 ! Minimum number of innerloop iterations performed
REAL(DP) :: innerloop_cg_ratio = 1.d-3 ! Innerloop ratio between the CG outerloop step and the innerloop threshold
!$$
!
TYPE (convergence_criteria) :: tconvthrs
! thresholds used to check GS convergence
Expand Down Expand Up @@ -198,9 +193,7 @@ MODULE control_flags
REAL(DP), PUBLIC :: &
ekin_conv_thr = 0.0_DP, &! conv. threshold for fictitious e. kinetic energy
etot_conv_thr = 0.0_DP, &! conv. threshold for DFT energy
!$$
esic_conv_thr = 0.0_DP, &! conv. threshold for SIC energy
!$$
forc_conv_thr = 0.0_DP ! conv. threshold for atomic forces
INTEGER, PUBLIC :: &
ekin_maxiter = 100, &! max number of iter. for ekin convergence
Expand Down
16 changes: 1 addition & 15 deletions flib/Makefile
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Expand Up @@ -40,26 +40,12 @@ gridsetup.o \
localdim.o \
localindex.o

all: blas.a flib.a lapack_atlas.a lapack.a ptools.a
all: flib.a ptools.a

flib.a : $(OBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@

blas.a : blas.o
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@

lapack_atlas.a : lapack_atlas.o dlamch.o
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@

lapack.a : lapack_atlas.o lapack_all.o dlamch.o
$(AR) $(ARFLAGS) $@ $?

dlamch.o : dlamch.f
$(F77) $(FFLAGS_NOOPT) -c $<

ptools.a : $(POBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
Expand Down
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