From fac18395c4b901799c04277dde30d208f6557042 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Mon, 9 Nov 2020 14:19:36 +0100 Subject: [PATCH] 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. --- src/msspec/calculator.py | 3 ++- src/msspec/parameters.py | 2 +- src/msspec/spec/fortran/common_sub/read_data.f | 2 +- .../spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f | 3 +-- .../spec/fortran/phd_se_noso_nosp_nosym/phddif_se.f | 8 ++++++-- 5 files changed, 11 insertions(+), 7 deletions(-) diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index eedefbc..9fe21cc 100644 --- a/src/msspec/calculator.py +++ b/src/msspec/calculator.py @@ -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 diff --git a/src/msspec/parameters.py b/src/msspec/parameters.py index 4170203..d275c21 100644 --- a/src/msspec/parameters.py +++ b/src/msspec/parameters.py @@ -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., diff --git a/src/msspec/spec/fortran/common_sub/read_data.f b/src/msspec/spec/fortran/common_sub/read_data.f index 28d10ae..0145a27 100644 --- a/src/msspec/spec/fortran/common_sub/read_data.f +++ b/src/msspec/spec/fortran/common_sub/read_data.f @@ -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) diff --git a/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f b/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f index 8ebd42f..a4e6055 100644 --- a/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f +++ b/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f @@ -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, @@ -1680,4 +1679,4 @@ C 1 ' ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4, 2 ' AND ',I4,' ARE IDENTICAL >>>>>>>>>>') C - 999 END + 999 END diff --git a/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/phddif_se.f b/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/phddif_se.f index 5433418..2a7bada 100644 --- a/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/phddif_se.f +++ b/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/phddif_se.f @@ -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