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Fixed some minor bugs.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 

Fixed some bugs. The correlation expansion version now compiles!
The shared object is imported in the calculator.py module.
This commit is contained in:
Sylvain Tricot 2022-02-09 19:08:22 +01:00
parent 6986dde636
commit 39074f75b6
6 changed files with 23 additions and 11 deletions
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7
src/msspec/calculator.py
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@ -17,8 +17,8 @@
# along with this msspec. If not, see <http://www.gnu.org/licenses/>. # along with this msspec. If not, see <http://www.gnu.org/licenses/>.
# #
# Source file : src/msspec/calculator.py # Source file : src/msspec/calculator.py
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200 # Last modified: Wed, 09 Feb 2022 19:08:22 +0100
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr> # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>
""" """
@ -97,6 +97,7 @@ from msspec.spec.fortran import _eig_mi
from msspec.spec.fortran import _eig_pw from msspec.spec.fortran import _eig_pw
from msspec.spec.fortran import _phd_mi_noso_nosp_nosym from msspec.spec.fortran import _phd_mi_noso_nosp_nosym
from msspec.spec.fortran import _phd_se_noso_nosp_nosym from msspec.spec.fortran import _phd_se_noso_nosp_nosym
from msspec.spec.fortran import _phd_ce_noso_nosp_nosym
from msspec.spec.fortran import _comp_curves from msspec.spec.fortran import _comp_curves
from msspec.utils import get_atom_index from msspec.utils import get_atom_index
@ -405,6 +406,8 @@ class _MSCALCULATOR(Calculator):
do_spec = _phd_se_noso_nosp_nosym.run do_spec = _phd_se_noso_nosp_nosym.run
elif self.global_parameters.algorithm == 'inversion': elif self.global_parameters.algorithm == 'inversion':
do_spec = _phd_mi_noso_nosp_nosym.run do_spec = _phd_mi_noso_nosp_nosym.run
elif self.global_parameters.algorithm == 'correlation':
do_spec = _phd_ce_noso_nosp_nosym.run
else: else:
LOGGER.error("\'{}\' spectroscopy with \'{}\' algorithm is not " LOGGER.error("\'{}\' spectroscopy with \'{}\' algorithm is not "
"an allowed combination.".format(self.global_parameters.spectroscopy, "an allowed combination.".format(self.global_parameters.spectroscopy,

8
src/msspec/spec/fortran/Makefile
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@ -1,6 +1,6 @@
.PHONY: all phd_se phd_mi eig_mi eig_pw comp_curve clean .PHONY: all phd_se phd_mi phd_ce eig_mi eig_pw comp_curve clean
all: phd_se phd_mi eig_mi eig_pw comp_curve all: phd_se phd_mi phd_ce eig_mi eig_pw comp_curve
phd_se: phd_se:
@+$(MAKE) -f phd_se_noso_nosp_nosym.mk all @+$(MAKE) -f phd_se_noso_nosp_nosym.mk all
@ -8,6 +8,9 @@ phd_se:
phd_mi: phd_mi:
@+$(MAKE) -f phd_mi_noso_nosp_nosym.mk all @+$(MAKE) -f phd_mi_noso_nosp_nosym.mk all
phd_ce:
@+$(MAKE) -f phd_ce_noso_nosp_nosym.mk all
eig_mi: eig_mi:
@+$(MAKE) -f eig_mi.mk all @+$(MAKE) -f eig_mi.mk all
@ -20,6 +23,7 @@ comp_curve:
clean:: clean::
@+$(MAKE) -f phd_se_noso_nosp_nosym.mk $@ @+$(MAKE) -f phd_se_noso_nosp_nosym.mk $@
@+$(MAKE) -f phd_mi_noso_nosp_nosym.mk $@ @+$(MAKE) -f phd_mi_noso_nosp_nosym.mk $@
@+$(MAKE) -f phd_ce_noso_nosp_nosym.mk $@
@+$(MAKE) -f eig_mi.mk $@ @+$(MAKE) -f eig_mi.mk $@
@+$(MAKE) -f eig_pw.mk $@ @+$(MAKE) -f eig_pw.mk $@
@+$(MAKE) -f comp_curve.mk $@ @+$(MAKE) -f comp_curve.mk $@

2
src/msspec/spec/fortran/memalloc/allocation.f
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@ -25,6 +25,8 @@
USE OUTUNITS_MOD USE OUTUNITS_MOD
USE PARCAL_MOD USE PARCAL_MOD
USE PARCAL_A_MOD USE PARCAL_A_MOD
USE CORREXP_MOD
USE GAUNT_C_MOD
USE Q_ARRAY_MOD USE Q_ARRAY_MOD
USE RELADS_MOD USE RELADS_MOD
USE RELAX_MOD USE RELAX_MOD

2
src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/coefpq.f
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@ -13,7 +13,7 @@ C
C H.-F. Zhao 2007 C H.-F. Zhao 2007
C C
USE DIM_MOD USE DIM_MOD
USE Q_ARRAY USE Q_ARRAY_MOD
C C
INTEGER NAT,NGR INTEGER NAT,NGR
C C

2
src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/gaunt_st.f
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@ -14,11 +14,11 @@ C This is the double precision version where the values are stored
C C
C Last modified : 14 May 2009 C Last modified : 14 May 2009
C C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C C
USE DIM_MOD USE DIM_MOD
USE LOGAMAD_MOD USE LOGAMAD_MOD
USE GAUNT_C_MOD USE GAUNT_C_MOD
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C C
INTEGER LMAX_T INTEGER LMAX_T
C C

11
src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/main_phd_ns_ce.f
View File

@ -578,7 +578,8 @@ C
c CALL PLOTFD_A(A,LMAX_A,ITL_A,NL1_A,NAT2_A,NE_A) c CALL PLOTFD_A(A,LMAX_A,ITL_A,NL1_A,NAT2_A,NE_A)
ENDIF ENDIF
WRITE(IUO1,57) WRITE(IUO1,57)
STOP CST STOP
GO TO 999
C C
8 IF(IBAS.EQ.0) THEN 8 IF(IBAS.EQ.0) THEN
C C
@ -1325,7 +1326,8 @@ c ENDIF
C C
IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1) IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1)
IF(ISOM.NE.0) CLOSE(IUO2) IF(ISOM.NE.0) CLOSE(IUO2)
STOP CST STOP
GO TO 999
C C
1 WRITE(IUO1,60) 1 WRITE(IUO1,60)
STOP STOP
@ -1392,7 +1394,8 @@ C
C C
3 FORMAT(5(5X,I4)) 3 FORMAT(5(5X,I4))
7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9) 7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9)
9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) CST 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6)
9 FORMAT(3X,F9.4,1X,F9.4,E18.6,5X,E18.6)
17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ', 17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ',
1': (',I3,',',I3,',',I3,')') 1': (',I3,',',I3,',',I3,')')
18 FORMAT(' ',/) 18 FORMAT(' ',/)
@ -1694,4 +1697,4 @@ C
1 ' ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4, 1 ' ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4,
2 ' AND ',I4,' ARE IDENTICAL >>>>>>>>>>') 2 ' AND ',I4,' ARE IDENTICAL >>>>>>>>>>')
C C
END 999 END