Merge pull request #25 from grimme-lab/std2

std2 major update
grimme-lab · Jan 9, 2025 · 4c6ba93 · 4c6ba93
2 parents a39df01 + 965ffeb
commit 4c6ba93
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diff --git a/2PA.f90 b/2PA.f90
diff --git a/INFO b/INFO
@@ -5,27 +5,53 @@
 
 26.08.2014: Version 1.3:
 
-    -Interfacing with Gaussian 09 possible (via g2molden) 
+    -Interfacing with Gaussian 09 possible (via g2molden)
 
 29.10.2014: Version 1.4:
 
     -sTDA program is now interfaced to TeraChem
     -Eigenvectors may be printed (Turbomole format)
-    -small bugfixes 
+    -small bugfixes
 
-01.03.2016: Version 1.5: 
+01.03.2016: Version 1.5:
 
-    -xTB 
-    -velocity correction 
+    -xTB
+    -velocity correction
     -make UKS available to public
-    
+
 13.02.2018: Version 1.6:
 
     - linear and nonlinear response function (SHG)
     - two-photon absorption
-    
+
 26.11.2019: Version 1.6.1:
-    
+
     - state to state transitions
     - SF-sTD-DFT
     - NTOs
+
+10.09.2020: Version 1.6.2:
+
+    - evaluation of the molecular optical rotation
+    - <S**2> for spin-flip states
+    - speed-up for the response function deck
+
+10.10.2022: Version 1.6.3:
+
+    - evaluation of the two-photon cross-sections (now fully working)
+    - RespA approach for the interpretation of molecular response properties
+    - dual-threshold method for the efficient treatment of large systems
+    - polarizability bug fixed
+
+12.09.2023: Version 1.6.3.3:
+
+    - Sources corrected for NTOs with dual threshold
+    - Sign error in the response part of the calculation of 2PA strengths is corrected
+
+08.01.2024: Version 2.0.0:
+
+    - interfaced by default to libcint (magnetic moment one-electron integrals still computed with the old integral deck)
+    - XsTDA (restricted and unrestricted[only excited states]) for global hybrids and range-separated hybrids
+    - XsTD-DFT (restricted and unrestricted[only excited states]) for global hybrids and range-separated hybrids
+    - SF-XsTD-DFT for global hybrids
+    - CAM-B3LYP, wB97X-D2, wB97X-D3, wB97MV, SRC2R1, and SRC2R2 RSH functionals natively implemented with XsTD
diff --git a/Makefile b/Makefile
@@ -1,47 +1,45 @@
-
-PROG    = stda
-
+PROG = std2
 OSTYPE=LINUXI
-#--------------------------------------------------------------------------
 
-#-------------------------------------------------------------------------
+#--------------------------------------------------------------------------
+# see https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-link-line-advisor.html details on these options
 
 ifeq ($(OSTYPE),LINUXI)
-   FC = ifort 
-  # FC = lfc
-   CC = gcc
-
-  ### multithread ###
-   LINKER = ifort -static -qopenmp  -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include 
-    LIBS = $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a -Wl,--end-group -lpthread -lm
-
-  ### sequential ###
-  # LINKER = ifort -static
-  # LIBS = ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lpthread -lm
-
+   FC = ifx
+   CC = icx
+
+  ifdef USEILP64
+  	LINKER = ifx  -Bdynamic $(CURDIR)/libcint/build/libcint.so -Bstatic
+  	LIBS = -Wl,--start-group ${MKLROOT}/lib/libmkl_intel_ilp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -Wl,--end-group -liomp5
+   	FFLAGS = -O3 -qopenmp -I$(MKLROOT)/include/intel64/ilp64 -I$(MKLROOT)/include -i8
+  else
+	LINKER = ifx -Bdynamic $(CURDIR)/libcint/build/libcint.so -Bstatic
+	LIBS =  -Wl,--start-group ${MKLROOT}/lib/libmkl_intel_lp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -Wl,--end-group -liomp5
+   	FFLAGS = -O3 -qopenmp -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include
+   endif
+
    CFLAGS = -O -DLINUX
-   FFLAGS = -O3 -qopenmp -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include
 endif
 
 ifeq ($(OSTYPE),MACOS)
-    FC = ifort
-    CC = gcc 
-    LINKER = ifort  -qopenmp  -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include
-    LIBS =  ${MKLROOT}/lib/libmkl_blas95_lp64.a ${MKLROOT}/lib/libmkl_intel_lp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -liomp5 -lpthread -lm -ldl     
+    FC = ifx
+    CC = gcc
+    LINKER = ifx  -qopenmp  -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include
+    LIBS =  ${MKLROOT}/lib/libmkl_blas95_lp64.a ${MKLROOT}/lib/libmkl_intel_lp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -liomp5 -lpthread -ldl -lm
     PREFLAG = -E -P
     FFLAGS = -O3 -qopenmp -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include #-check all
-    FFLAGS = -O3  -I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include 
+    FFLAGS = -O3  -I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include
     CCFLAGS = -O3 -DLINUX
 endif
 
 #################################################
 OBJS=\
      stdacommon.o stringmod.o main.o pckao.o \
-     header.o intpack.o velo.o  \
+     header.o intpack.o velo.o libcint.o \
      onetri.o prmat.o readl.o block.o\
      stda.o stda-rw.o stda-rw_dual.o sutda.o sfstda.o srpapack.o intslvm.o io.o\
-     linal.o readbasa.o readbasmold.o printvec.o normalize.o\
-     apbtrafo.o sosor.o readxtb.o linear_response.o molden.o print_nto.o
+     linal.o readbasa.o readbasmold.o printvec.o normalize.o 2PA.o\
+     apbtrafo.o sosor.o readxtb.o linear_response.o molden.o print_nto.o xstd.o full.o
 #################################################
 
 %.o: %.f90
@@ -51,7 +49,7 @@ OBJS=\
 	@echo "making $@ from $<"
 	$(FC) $(FFLAGS) -c $< -o $@
 
-$(PROG):     $(OBJS) 
+$(PROG):     $(OBJS)
 		@echo  "Loading $(PROG) ... "
 		@$(LINKER) $(OBJS) $(LIBS) -o $(PROG)