From 17d58aacb4c86ab365ef96288e69a3e0464d7ab2 Mon Sep 17 00:00:00 2001 From: Priyanka Seth Date: Fri, 26 Sep 2014 11:18:04 +0200 Subject: [PATCH] Remove redundant folder vertex (calculated U) --- CMakeLists.txt | 1 - fortran/vertex/CMakeLists.txt | 2 - fortran/vertex/vertex.f90 | 226 ---------------------------------- fortran/vertex/vertex.pyf | 17 --- 4 files changed, 246 deletions(-) delete mode 100644 fortran/vertex/CMakeLists.txt delete mode 100644 fortran/vertex/vertex.f90 delete mode 100644 fortran/vertex/vertex.pyf diff --git a/CMakeLists.txt b/CMakeLists.txt index 5d80f3c0..2d7f9e27 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -27,7 +27,6 @@ endif() set(CMAKE_INSTALL_PREFIX ${TRIQS_PATH}) add_subdirectory(fortran/dmftproj) -add_subdirectory(fortran/vertex) add_subdirectory(python) add_subdirectory(test) option(BUILD_DOC "Build documentation" OFF) diff --git a/fortran/vertex/CMakeLists.txt b/fortran/vertex/CMakeLists.txt deleted file mode 100644 index 4c34f646..00000000 --- a/fortran/vertex/CMakeLists.txt +++ /dev/null @@ -1,2 +0,0 @@ -triqs_build_f2py_module( triqs_DFT vertex vertex.pyf vertex.f90) -install (FILES ${CMAKE_CURRENT_BINARY_DIR}/vertex.so DESTINATION ${TRIQS_PYTHON_LIB_DEST}/applications/dft) diff --git a/fortran/vertex/vertex.f90 b/fortran/vertex/vertex.f90 deleted file mode 100644 index 0462a549..00000000 --- a/fortran/vertex/vertex.f90 +++ /dev/null @@ -1,226 +0,0 @@ -SUBROUTINE u4ind(u_out,rcl,l,N,TM) - - IMPLICIT NONE - - INTEGER,INTENT(in) :: l,N - COMPLEX*16, DIMENSION(N,N), INTENT(in) :: TM !Transformation Matrix - DOUBLE PRECISION, DIMENSION(2*l+1,2*l+1,2*l+1,2*l+1) :: uc - !double precision, dimension(N,N,N,N), intent(out) :: u_out - COMPLEX*16, DIMENSION(N,N,N,N), INTENT(out) :: u_out - DOUBLE PRECISION, DIMENSION(N,N,N,N) :: u_tmp - DOUBLE PRECISION, DIMENSION(l+1), INTENT(in) :: rcl - - INTEGER :: mmax,k,k2p1,ms1,ms2,ms3,ms4,ms5,ms6,ms7,ms8 - INTEGER :: sp,ms1sig,ms2sig,ms3sig,ms4sig - INTEGER :: xk,xm1,xm2,xm3,xm,xm4 - DOUBLE PRECISION :: cgk0,cgk1,cgk2,yor(7,7),yoi(7,7) - COMPLEX*16 :: am1,am2,am3,am4 - - !external cgk, ctormt - - !WRITE(*,*)l,N - mmax=2*l+1 - - IF ((N==mmax).OR.(N==2*mmax)) THEN - ! dimensions are fine: - uc=0.d0 - - DO k = 0, 2*l, 2 - k2p1 = k/2 + 1 - cgk0 = cgk(l,0,k,0,l,0) - DO ms1 = 1,mmax - xm1 = (ms1-l-1) - DO ms2 = 1,mmax - xm2 = (ms2-l-1) - DO ms3 = 1,mmax - xm3 = (ms3-l-1) - xm = xm1 - xm3 - DO ms4 = 1,mmax - IF ((ms1+ms2-ms3-ms4).NE.0) CYCLE - xm4 = (ms4-l-1) - cgk1 = cgk(l,xm3,k,xm,l,xm1) - cgk2 = cgk(l,xm2,k,xm,l,xm4) - uc(ms1,ms2,ms3,ms4) = uc(ms1,ms2,ms3,ms4) + rcl(k2p1)*cgk0*cgk0*cgk1*cgk2 - ENDDO - ENDDO - ENDDO - ENDDO - ENDDO - - u_tmp = 0.d0 - sp = (N/mmax)-1 - - ! Now construct the big u matrix: - ! expand in spins: - DO ms1=1,mmax - DO ms1sig =0,sp - DO ms2=1,mmax - DO ms2sig=0,sp - DO ms3 = 1,mmax - DO ms3sig = 0,sp - DO ms4 = 1,mmax - DO ms4sig = 0,sp - IF ((ms1sig==ms3sig).AND.(ms2sig==ms4sig)) THEN - u_tmp(ms1sig*mmax+ms1,ms2sig*mmax+ms2,ms3sig*mmax+ms3,ms4sig*mmax+ms4) = uc(ms1,ms2,ms3,ms4) - ENDIF - ENDDO - ENDDO - ENDDO - ENDDO - ENDDO - ENDDO - ENDDO - ENDDO - - !call ctormt() - ! Transformation: - !write(*,*)'TEST' - u_out = 0.d0 - DO ms1=1,N - DO ms2=1,N - DO ms3=1,N - DO ms4=1,N - DO ms5=1,N - am1 = CONJG(TM(ms1,ms5)) !cmplx(yor(ms1,ms5),-yoi(ms1,ms5)) - DO ms6=1,N - am2 = CONJG(TM(ms2,ms6)) !cmplx(yor(ms2,ms6),-yoi(ms2,ms6)) - DO ms7=1,N - am3 = TM(ms3,ms7) !cmplx(yor(ms3,ms7),yoi(ms3,ms7)) - DO ms8=1,N - am4 = TM(ms4,ms8) !cmplx(yor(ms4,ms8),yoi(ms4,ms8)) - u_out(ms1,ms2,ms3,ms4) = u_out(ms1,ms2,ms3,ms4) + am1*am2*am3*am4 * u_tmp(ms5,ms6,ms7,ms8) - ENDDO - ENDDO - ENDDO - ENDDO - !if (abs(u_out(ms1,ms2,ms3,ms4))>0.0001d0) then - ! write(*,*)ms1,ms2,ms3,ms4, u_out(ms1,ms2,ms3,ms4) - !endif - ENDDO - ENDDO - ENDDO - ENDDO - - ELSE - - WRITE(*,*)"N and l does not fit together: N=2l+1 or 2*(2l+1)!" - - ENDIF - - - - -CONTAINS - - - SUBROUTINE ctormt - IMPLICIT NONE - DOUBLE PRECISION :: sqtwo, sq54, sq34 - - yor=0.d0 - yoi=0.d0 - sqtwo=1.d0/SQRT(2.d0) - sq54=SQRT(5.d0)/4d0 - sq34=SQRT(3.d0)/4d0 - IF (l.EQ.0) THEN - yor(1,1)=1.d0 - ELSEIF (l.EQ.1) THEN - yor(1,1)= sqtwo - yor(1,3)=-sqtwo - yor(2,2)=1.d0 - yoi(3,1)= sqtwo - yoi(3,3)= sqtwo - ELSEIF (l.EQ.2) THEN - !yoi(1,1)= sqtwo - !yoi(1,5)=-sqtwo - !yoi(2,2)= sqtwo - !yoi(2,4)= sqtwo - !yor(3,3)=1.d0 - !yor(4,2)= sqtwo - !yor(4,4)=-sqtwo - !yor(5,1)= sqtwo - !yor(5,5)= sqtwo - ! Wien2K matrix: - yor(3,1) = -sqtwo - yor(3,5) = sqtwo - yor(5,2) = sqtwo - yor(5,4) = sqtwo - yor(1,3) = 1.d0 - yor(4,2) = sqtwo - yor(4,4) = -sqtwo - yor(2,1) = sqtwo - yor(2,5) = sqtwo - ELSEIF (l.EQ.3) THEN - yoi(1,2)=sqtwo - yoi(1,6)=-sqtwo - yor(2,1)=-sq54 - yor(2,3)=sq34 - yor(2,5)=-sq34 - yor(2,7)=sq54 - yoi(3,1)=-sq54 - yoi(3,3)=-sq34 - yoi(3,5)=-sq34 - yoi(3,7)=-sq54 - yor(4,4)=1.d0 - yor(5,1)=-sq34 - yor(5,3)=-sq54 - yor(5,5)=sq54 - yor(5,7)=sq34 - yoi(6,1)=sq34 - yoi(6,3)=-sq54 - yoi(6,5)=-sq54 - yoi(6,7)=sq34 - yor(7,2)=sqtwo - yor(7,6)=sqtwo - ENDIF - END SUBROUTINE ctormt - - - DOUBLE PRECISION FUNCTION cgk(a,al,b,be,c,ga) - IMPLICIT NONE - - INTEGER :: a,al,b,be,c,ga - - INTEGER :: z,zmin,zmax,i1,i2,i3,i4,i5,i6,i7,i8,i9,i10,i11,i12,i13 - DOUBLE PRECISION :: fa(0:20), fac - - fa = (/1.d0, 1.d0, 2.d0, 6.d0, 24.d0, 12.d1, 72.d1, 504.d1,& - 4032.d1, 36288.d1, 36288.d2, 399168.d2, 4790016.d2,& - 62270208.d2, 871782912.d2, 1307674368.d3, 20922789888.d3,& - 355687428096.d3, 6402373705728.d3, 121645100408832.d3,243290200817664.d4/) - - - i1=0 - i2=(a+b-c) - i3=(a-al) - i4=(b+be) - i5=(c-b+al) - i6=(c-a-be) - zmin=MAX(i1,-i5,-i6) - zmax=MIN(i2, i3, i4) - cgk=0.d0 - IF (ABS(al).GT.a) RETURN - IF (ABS(be).GT.b) RETURN - IF (ABS(ga).GT.c) RETURN - IF ( zmin.GT.zmax ) RETURN - IF ( (al+be).NE.ga ) RETURN - i7=(a-b+c) - i8=(c+b-a) - i9=(c+b+a) - i10=(a+al) - i11=(b-be) - i12=(c+ga) - i13=(c-ga) - DO z=zmin,zmax - IF (MOD(z,2)==0) THEN - fac = 1.d0 - ELSE - fac=-1.d0 - ENDIF - cgk=cgk+fac/(fa(z)*fa(i2-z)*fa(i3-z)*fa(i4-z)*fa(i5+z)* fa(i6+z)) - ENDDO - cgk=cgk*SQRT(fa(i2)*fa(i7)*fa(i8)*fa(i10)*fa(i3)*fa(i4)*fa(i11)*fa(i12)*fa(i13)*(2.d0*c+1.d0)/fa(i9+1)) - - END FUNCTION cgk - -END SUBROUTINE u4ind diff --git a/fortran/vertex/vertex.pyf b/fortran/vertex/vertex.pyf deleted file mode 100644 index bfe66ce0..00000000 --- a/fortran/vertex/vertex.pyf +++ /dev/null @@ -1,17 +0,0 @@ -! -*- f90 -*- -! Note: the context of this file is case sensitive. - -python module vertex ! in - interface ! in :vertex - subroutine u4ind(u_out,rcl,l,n,tm) ! in :vertex:vertex.f90 - complex*16 dimension(n,n,n,n),intent(out),depend(n,n,n,n) :: u_out - double precision dimension(l + 1),intent(in) :: rcl - integer optional,intent(in),check((len(rcl)-1)>=l),depend(rcl) :: l=(len(rcl)-1) - integer optional,intent(in),check(shape(tm,0)==n),depend(tm) :: n=shape(tm,0) - complex*16 dimension(n,n),intent(in) :: tm - end subroutine u4ind - end interface -end python module vertex - -! This file was auto-generated with f2py (version:1). -! See http://cens.ioc.ee/projects/f2py2e/