From 10f0b0e4fcb221ab32c43e67f90a9273a7547cad Mon Sep 17 00:00:00 2001 From: lauvergn Date: Tue, 8 Aug 2023 19:40:31 +0200 Subject: [PATCH] TnumTana modification for MidasCpp --- Ext_Lib/Save_QuantumModelLib-11.1.zip | Bin 1708562 -> 1732892 bytes Ext_Lib/get_QML.sh | 5 +++-- Ext_Lib/get_dnSVM.sh | 6 ++++-- Source_TnumTana_Coord/Tnum90_MidasCpp.f90 | 23 ++++++++++++++-------- makefile | 2 +- 5 files changed, 23 insertions(+), 13 deletions(-) diff --git a/Ext_Lib/Save_QuantumModelLib-11.1.zip b/Ext_Lib/Save_QuantumModelLib-11.1.zip index 9ab91f929e72d814599bf6edd8487e6043487932..f1b46970ab0b66a92720913aefa2a1b349e2865f 100644 GIT binary patch delta 70297 zcmb`Q2UrwW*MNsDuyhas2MeHpN=HBtv0z7~2{tT*`2n`W$&7w@4+OW&%ATy^mFIV%&fwGi|?gZjc=n=Rix0*$3>cs z?7!&#aHQNA_b3ym2JMrqDKpbi7t^@k+&oLlMD>peMX`qph=bW`34+!kqT-sg4q!1S z8lO$ejyjvRDdA$8EJj0VD36$*+H;av!N0iaFw8-F7wgU-OyS08Q1X0E3KU1@Gib4Rqgp~oE+DB8ZzK&Y1Z0M5o4XTr^nqW{D zol%J_VFUJd1sPst)77~v!^kjm?0mSahF8M|&jUHof%wa+hAyj-%2g|sL8YS$!`iM{ 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z3~RWIJ=#J8lT$hiWiUDDqNVl*(vF;SBM7ssW?A)FEeK-@MRMXuXmoT;bX3%U%&dW# ip%IZ;gEGPfhJ-Z9iU}DoAR{I#V_-yhSXS1+tp5XWOE^9N diff --git a/Ext_Lib/get_QML.sh b/Ext_Lib/get_QML.sh index 21b4986..641fde9 100755 --- a/Ext_Lib/get_QML.sh +++ b/Ext_Lib/get_QML.sh @@ -8,11 +8,12 @@ ReleaseVersion=Save_QuantumModelLib-11.1.zip #version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v7.3.zip #version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v7.6.zip #version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v8.1.zip +version=https://github.com/lauvergn/QuantumModelLib/archive/refs/tags/v11.1.zip #latest HEAD version - version=https://github.com/lauvergn/QuantumModelLib/archive/refs/heads/OOP_branch.zip +#version=https://github.com/lauvergn/QuantumModelLib/archive/refs/heads/OOP_branch.zip -curl -LJ $version --output OOP_branch.zip +#curl -LJ $version --output OOP_branch.zip test -e OOP_branch.zip && echo OOP_branch.zip file exist || cp $ReleaseVersion OOP_branch.zip unzip OOP_branch.zip rm -f OOP_branch.zip diff --git a/Ext_Lib/get_dnSVM.sh b/Ext_Lib/get_dnSVM.sh index 9af898d..1e799cd 100755 --- a/Ext_Lib/get_dnSVM.sh +++ b/Ext_Lib/get_dnSVM.sh @@ -6,10 +6,12 @@ ReleaseVersion=Save_AD_dnSVM-2.0.0.zip #latest release #latest HEAD version - version=https://github.com/lauvergn/AD_dnSVM/archive/refs/heads/main.zip +#version=https://github.com/lauvergn/AD_dnSVM/archive/refs/heads/main.zip +version=https://github.com/lauvergn/AD_dnSVM/archive/refs/tags/v2.0.0.zip -curl -LJ $version --output dnSVM.zip + +#curl -LJ $version --output dnSVM.zip test -e dnSVM.zip && echo dnSVM.zip file exist || cp $ReleaseVersion dnSVM.zip unzip dnSVM.zip rm -f dnSVM.zip diff --git a/Source_TnumTana_Coord/Tnum90_MidasCpp.f90 b/Source_TnumTana_Coord/Tnum90_MidasCpp.f90 index aed5f84..62262b7 100644 --- a/Source_TnumTana_Coord/Tnum90_MidasCpp.f90 +++ b/Source_TnumTana_Coord/Tnum90_MidasCpp.f90 @@ -52,12 +52,12 @@ PROGRAM Tnum90_MidasCpp integer :: nada,i,j,n,ndim real (kind=Rkind), parameter :: epsi_G = ONETENTH**10 real (kind=Rkind), parameter :: epsi_Vep = ONETENTH**10 - logical :: Tana + logical :: Tana_FROM_para_Tnum,Gcenter,Tana,Taylor ! ------------------------------------------------------ - NAMELIST /NewQ/ nada + NAMELIST /NewQ/ Gcenter,Tana,Taylor ! - working parameters ------------------------------------------ @@ -75,7 +75,7 @@ PROGRAM Tnum90_MidasCpp ! ------------------------------------------------------------ CALL Read_CoordType(mole,para_Tnum,const_phys) para_Tnum%MidasCppForm = .TRUE. - Tana = para_Tnum%Tana + Tana_FROM_para_Tnum = para_Tnum%Tana ! ------------------------------------------------------------ !----------------------------------------------------------------- @@ -116,20 +116,26 @@ PROGRAM Tnum90_MidasCpp !------------------------------------------------- ! Evaluation of Qact TO xyz (Once) !------------------------------------------------- + Gcenter = .FALSE. + Tana = .FALSE. + Taylor = .FALSE. read(in_unitp,NewQ,IOSTAT=err_io) IF (err_io == 0) THEN read(in_unitp,*,IOSTAT=err_io) Qact IF (err_io == 0) THEN - CALL sub_QactTOd0x(Qxyz,Qact,mole,Gcenter=.FALSE.) + CALL sub_QactTOd0x(Qxyz,Qact,mole,Gcenter=Gcenter) CALL Write_XYZ(Qxyz,mole,unit='bohr',io_unit=out_unitp) - END IF + END IF + ELSE + Tana = .TRUE. + Taylor = .TRUE. END IF !------------------------------------------------- !------------------------------------------------- !------------------------------------------------- - para_Tnum%Tana = Tana - IF (para_Tnum%Tana .AND. err_io /= 0) THEN + IF (Tana .AND. Tana_FROM_para_Tnum) THEN + para_Tnum%Tana = Tana_FROM_para_Tnum write(out_unitp,*) "======================================" write(out_unitp,*) "======================================" write(out_unitp,*) "======================================" @@ -165,7 +171,7 @@ PROGRAM Tnum90_MidasCpp END IF !------------------------------------------------- - + IF (Taylor) THEN write(out_unitp,*) "======================================" write(out_unitp,*) "======================================" write(out_unitp,*) "======================================" @@ -186,6 +192,7 @@ PROGRAM Tnum90_MidasCpp write(out_unitp,*) "======================================" write(out_unitp,*) "======================================" write(out_unitp,*) "======================================" + END IF CALL dealloc_CoordType(mole) diff --git a/makefile b/makefile index cda3011..dc4c5b4 100644 --- a/makefile +++ b/makefile @@ -1581,7 +1581,7 @@ $(HTML) : $(REFPATH)/%.html : sub_module/%.f90 #======================================================================================= #======================================================================================= #add dependence for parallelization - +$(OBJ)/sub_module_NumParameters.o: $(QMLibDIR_full) $(dnSVMLibDIR_full) ifeq ($(parallel_make),1) include ./dependency.mk endif