mirror of
https://github.com/pfloos/quack
synced 2025-01-03 18:16:18 +01:00
debugging sf
This commit is contained in:
parent
11f0ded287
commit
680f4cb0e2
@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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1 2 0 0 0
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# Znuc x y z
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He 0.0 0.0 0.0
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@ -9,11 +9,11 @@
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# CIS* CID CISD
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F F F
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# RPA* RPAx* ppRPA
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F F F
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F T F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW
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T F F
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,11 +1,11 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.00001 T 5 1 1
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64 0.0000001 T 5 1 1
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: singlet triplet spin_conserved spin_flip TDA
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T T T F F
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -1,2 +1,2 @@
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TARGET=ADC.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=AOtoMO.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=BasCor.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=CC.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=CI.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=HF.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=MBPT.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=MC.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=MP.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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28
src/Makefile
28
src/Makefile
@ -1,3 +1,7 @@
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QUACK_ROOT=$(shell dirname $(realpath $(firstword $(MAKEFILE_LIST))/..))
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export QUACK_ROOT
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SDIR=$(QUACK_ROOT)/src
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ALL_DIRS=$(filter-out modules,$(patsubst %/,%,$(wildcard */)))
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# Rules for Modules
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@ -9,17 +13,16 @@ MOD_DIRS=numgrid
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# Rules for Libraries
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#####################
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LDIR =../lib
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LDIR =$(QUACK_ROOT)/lib
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LIB_DIRS=$(filter-out $(MAIN_DIRS), $(ALL_DIRS))
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MAKEFILES=$(patsubst %,%/Makefile, $(ALL_DIRS))
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FORCE:
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%/Makefile:
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@(echo TARGET=$*.a > $*/Makefile && echo include ../Makefile.include >> $@)
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$(SDIR)/%/Makefile: FORCE
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@(echo TARGET=$*.a > $*/Makefile && echo include $$QUACK_ROOT/src/Makefile.include >> $@)
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$(LDIR)/%.a: FORCE %/Makefile $(MOD_DIRS)
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$(MAKE) -C $* lib
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$(LDIR)/%.a: FORCE $(SDIR)/%/Makefile $(MOD_DIRS)
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$(MAKE) -C $(SDIR)/$* lib
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@ -28,11 +31,11 @@ $(LDIR)/%.a: FORCE %/Makefile $(MOD_DIRS)
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MAIN_DIRS=QuAcK eDFT
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BDIR=../bin
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BDIR=$(QUACK_ROOT)/bin
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ALL_EXEC=$(patsubst %, $(BDIR)/%, $(MAIN_DIRS) )
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$(BDIR)/%: $(patsubst %,$(LDIR)/%.a,$(LIB_DIRS)) %/Makefile
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$(MAKE) -C $* ../$@
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$(BDIR)/%: $(patsubst %,$(LDIR)/%.a,$(LIB_DIRS)) $(SDIR)/%/Makefile
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$(MAKE) -C $* $@
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@ -40,10 +43,13 @@ $(BDIR)/%: $(patsubst %,$(LDIR)/%.a,$(LIB_DIRS)) %/Makefile
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# Rules for both
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################
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default: $(ALL_EXEC)
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default: $(ALL_EXEC) $(wildcard $(SDIR)/*/Makefile)
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debug:
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DEBUG=1 $(MAKE) default
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.DEFAULT_GOAL := default
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.PHONY: default
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.PHONY: default debug
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.PRECIOUS: $(LDIR)/%.a %/Makefile
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clean:
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@ -1,9 +1,10 @@
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IDIR =../../include
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MODDIR=../modules
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IDIR =$(QUACK_ROOT)/include
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MODDIR=$(QUACK_ROOT)/src/modules
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FC = gfortran -I$(IDIR) -J$(MODDIR) -I$(MODDIR)
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#FC = ifort -I$(IDIR) -module $(MODDIR)
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AR = libtool
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ifeq ($(DEBUG),1)
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FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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else
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@ -1,8 +1,8 @@
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BDIR =../../bin
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LDIR =../../lib
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BDIR =$(QUACK_ROOT)/bin
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LDIR =$(QUACK_ROOT)/lib
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ODIR = obj
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SDIR =.
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include ../Makefile.common
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include $(QUACK_ROOT)/src/Makefile.common
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LIBS = $(filter-out $(LDIR)/$(TARGET), $(wildcard $(LDIR)/*.a))
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LIBS += -lblas -llapack -lc++
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@ -25,7 +25,7 @@ $(LDIR)/$(TARGET): $(patsubst %,$(LDIR)/%,$(DEPEND)) $(OBJ)
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$(AR) -static -o $@ $^
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debug:
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DEBUG=1 make $(LDIR)/$(TARGET)
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DEBUG=1 $(MAKE) $(LDIR)/$(TARGET)
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clean:
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rm -f $(ODIR)/*.o $(LDIR)/$(TARGET)
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@ -34,7 +34,7 @@ $(BDIR)/%: $(OBJ) FORCE
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$(FC) -o $@ $(FFLAGS) $(LIBS) $(OBJ)
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default:
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$(MAKE) -C ..
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$(MAKE) -C $(QUACK_ROOT)/src
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lib: $(LDIR)/$(TARGET)
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@ -1,2 +1,2 @@
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TARGET=QuAcK.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=RPA.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -46,6 +46,14 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
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write(*,*)'***********************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*) ' => RPAx + TDA = CIS '
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write(*,*)
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end if
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! Initialization
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EcRPAx(:) = 0d0
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@ -57,6 +57,14 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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write(*,*)'*********************************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*) ' => RPAx + TDA = CIS '
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write(*,*)
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end if
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! Initialization
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EcRPAx(:) = 0d0
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@ -103,7 +111,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
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call print_excitation('URPAx ',6,nS_sf,Omega_sf)
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! call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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Omega_sf,XpY_sf,XmY_sf)
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deallocate(Omega_sf,XpY_sf,XmY_sf)
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@ -57,6 +57,13 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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write(*,*)'**************************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Initialization
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EcRPA(:) = 0d0
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@ -45,6 +45,13 @@ subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
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write(*,*)'***********************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Initialization
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EcRPA(:) = 0d0
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@ -36,10 +36,13 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
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allocate(X(nS),Y(nS),f(nS,ncart),os(nS))
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! Compute dipole moments and oscillator strengths
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! Initialization
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f(:,:) = 0d0
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os(:) = 0d0
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! Compute dipole moments and oscillator strengths
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if(spin_allowed) then
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do ia=1,nS
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@ -42,10 +42,14 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
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allocate(X(nSt),Y(nSt),f(nSt,ncart),os(nSt))
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! Initialization
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f(:,:) = 0d0
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os(:) = 0d0
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! Compute dipole moments and oscillator strengths
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f(:,:) = 0d0
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if(spin_allowed) then
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do ia=1,nSt
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@ -1,2 +1,2 @@
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TARGET=eDFT.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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@ -1,2 +1,2 @@
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TARGET=utils.a
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include ../Makefile.include
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include /Users/loos/Dropbox/quack/src/Makefile.include
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