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msspec_python3
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Print more path information. 

When setting calc.spec_parameters.iprint=3, Spec prints out a huge
amount of information about path taken into account using the series
expansion algorithm.
This commit is contained in:
Sylvain Tricot 2020-11-09 14:19:36 +01:00
parent 46d7290b0f
commit fac18395c4
5 changed files with 11 additions and 7 deletions
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3
src/msspec/calculator.py
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@ -386,7 +386,7 @@ class _MSCALCULATOR(Calculator):
'NDIM_M' : 100000,
'N_TILT_M' : 11, # to change see extdir.f
'N_ORD_M' : 250,
'NPATH_M' : 500,
'NPATH_M' : self.spec_malloc_parameters.NPATH_M,
'NGR_M' : 10,})
# update with provided values
@ -754,6 +754,7 @@ class _PED(_MSCALCULATOR):
legend=r'$\Im(f(\theta))$')
view.select('theta', 'sf_imag', where=where,
legend=r'$\Re(f(\theta))$')
# save the cluster
clusbuf = StringIO()
self.atoms.info['absorber'] = self.atoms.absorber

2
src/msspec/parameters.py
View File

@ -656,7 +656,7 @@ class SpecParameters(BaseParameters):
fmt='d'),
Parameter('calc_iatt', types=int, limits=[0, 1], default=1,
fmt='d'),
Parameter('calc_iprint', types=int, limits=[0, 2], default=1,
Parameter('calc_iprint', types=int, limits=[0, 3], default=1,
fmt='d'),
Parameter('calc_idcm', types=int, limits=[0, 2], default=0, fmt='d'),
Parameter('calc_td', types=float, limits=[0., None], default=420.,

2
src/msspec/spec/fortran/common_sub/read_data.f
View File

@ -1737,7 +1737,7 @@ C
22 FORMAT(9X,I1,9X,I1,9X,I1,9X,I1)
23 FORMAT(8X,I2)
24 FORMAT(8X,I2,3(8X,I2))
25 FORMAT(9X,I1,8X,I2,6X,I4,8X,F6.2)
25 FORMAT(9X,I1,8X,I2,1X,I9,8X,F6.2)
26 FORMAT(9X,I1,9X,I1,9X,I1,9X,I1)
27 FORMAT(9X,I1,6X,F6.2,7X,I1,7X,F6.2)
28 FORMAT(9X,I1,9X,I1,7X,F8.4,4X,I1)

1
src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f
View File

@ -160,7 +160,6 @@ C
NFICHLEC=1
ICOM=5
DO JFICH=1,NFICHLEC
PRINT *,"HELLO"
C! OPEN(UNIT=ICOM, FILE=INDATA(JFICH), STATUS='OLD')
OPEN(UNIT=ICOM, FILE='../input/spec.dat', STATUS='OLD')
CALL READ_DATA(ICOM,NFICHLEC,JFICH,ITRTL,*2,*1,*55,*74,*99,*504,

8
src/msspec/spec/fortran/phd_se_noso_nosp_nosym/phddif_se.f
View File

@ -511,10 +511,14 @@ C
WRITE(IUO1,81)
DO JPT=1,NPATHP
IF(PATH(NPATHP).GT.2.14E+09) THEN
WRITE(IUO1,82) JPT,JON(JPT),PATH(JPT),FMN(JPT),DMN(JPT),JNE
CST WRITE(IUO1,82) JPT,JON(JPT),PATH(JPT),FMN(JPT),DMN(JPT),JNE
CST &M,(JPON(JPT,KD),KD=1,JON(JPT))
PRINT *, JPT,JON(JPT),PATH(JPT),FMN(JPT),DMN(JPT),JNE
&M,(JPON(JPT,KD),KD=1,JON(JPT))
ELSE
WRITE(IUO1,83) JPT,JON(JPT),INT(PATH(JPT)),FMN(JPT),DMN(JPT
CST WRITE(IUO1,83) JPT,JON(JPT),INT(PATH(JPT)),FMN(JPT),DMN(JPT
CST &),JNEM,(JPON(JPT,KD),KD=1,JON(JPT))
PRINT *, JPT,JON(JPT),INT(PATH(JPT)),FMN(JPT),DMN(JPT
&),JNEM,(JPON(JPT,KD),KD=1,JON(JPT))
ENDIF
ENDDO