From 0e585ad9b46206735297567273634fecaa67da75 Mon Sep 17 00:00:00 2001 From: Olivier Parcollet Date: Tue, 23 Jul 2013 19:49:42 +0200 Subject: [PATCH] First import. triqs 1.0 alpha1 --- CMakeLists.txt | 23 + fortran/F90/CMakeLists.txt | 3 + fortran/F90/vertex.f90 | 226 +++ fortran/F90/vertex.pyf | 17 + fortran/dmftproj/CMakeLists.txt | 33 + fortran/dmftproj/SRC_templates/case.cf_f_mm2 | 14 + .../dmftproj/SRC_templates/case.cf_p_cubic | 7 + fortran/dmftproj/SRC_templates/case.indmftpr | 16 + fortran/dmftproj/SRC_templates/run_triqs | 784 +++++++++ fortran/dmftproj/SRC_templates/runsp_triqs | 975 +++++++++++ fortran/dmftproj/density.f | 1109 +++++++++++++ fortran/dmftproj/dmftproj.f | 764 +++++++++ fortran/dmftproj/modules.f | 410 +++++ fortran/dmftproj/orthogonal.f | 225 +++ fortran/dmftproj/orthogonal_wannier.f | 593 +++++++ fortran/dmftproj/outband.f | 287 ++++ fortran/dmftproj/outbwin.f | 92 ++ fortran/dmftproj/outputqmc.f | 1405 ++++++++++++++++ fortran/dmftproj/read_k_list.f | 98 ++ fortran/dmftproj/readcomline.f | 105 ++ fortran/dmftproj/rot_dens.f | 239 +++ fortran/dmftproj/rot_projectmat.f | 72 + fortran/dmftproj/set_ang_trans.f | 538 +++++++ fortran/dmftproj/set_projections.f | 724 +++++++++ fortran/dmftproj/set_rotloc.f | 368 +++++ fortran/dmftproj/setsym.f | 886 ++++++++++ fortran/dmftproj/symmetrize_mat.f | 292 ++++ fortran/dmftproj/timeinv.f | 289 ++++ python/CMakeLists.txt | 18 + python/U_matrix.py | 100 ++ python/__init__.py | 31 + python/converters/CMakeLists.txt | 6 + python/converters/__init__.py | 27 + python/converters/wien2k_converter.py | 581 +++++++ python/solver_multiband.py | 449 ++++++ python/sumk_lda.py | 1149 +++++++++++++ python/sumk_lda_tools.py | 625 ++++++++ python/symmetry.py | 176 ++ test/CMakeLists.txt | 10 + test/SrVO3.ctqmcout | 144 ++ test/SrVO3.h5 | Bin 0 -> 662272 bytes test/SrVO3.parproj | 620 +++++++ test/SrVO3.sympar | 1421 +++++++++++++++++ test/SrVO3.symqmc | 343 ++++ test/U_mat.output.h5 | Bin 0 -> 12344 bytes test/U_mat.py | 51 + test/srvo3_Gloc.output.h5 | Bin 0 -> 150842 bytes test/srvo3_Gloc.py | 64 + test/sumklda_basic.output.h5 | Bin 0 -> 11536 bytes test/sumklda_basic.py | 36 + test/wien2k_convert.output.h5 | Bin 0 -> 630112 bytes test/wien2k_convert.py | 36 + 52 files changed, 16481 insertions(+) create mode 100644 CMakeLists.txt create mode 100644 fortran/F90/CMakeLists.txt create mode 100644 fortran/F90/vertex.f90 create mode 100644 fortran/F90/vertex.pyf create mode 100644 fortran/dmftproj/CMakeLists.txt create mode 100644 fortran/dmftproj/SRC_templates/case.cf_f_mm2 create mode 100644 fortran/dmftproj/SRC_templates/case.cf_p_cubic create mode 100644 fortran/dmftproj/SRC_templates/case.indmftpr create mode 100755 fortran/dmftproj/SRC_templates/run_triqs create mode 100755 fortran/dmftproj/SRC_templates/runsp_triqs create mode 100644 fortran/dmftproj/density.f create mode 100644 fortran/dmftproj/dmftproj.f create mode 100644 fortran/dmftproj/modules.f create mode 100644 fortran/dmftproj/orthogonal.f create mode 100644 fortran/dmftproj/orthogonal_wannier.f create mode 100644 fortran/dmftproj/outband.f create mode 100644 fortran/dmftproj/outbwin.f create mode 100644 fortran/dmftproj/outputqmc.f create mode 100644 fortran/dmftproj/read_k_list.f create mode 100644 fortran/dmftproj/readcomline.f create mode 100644 fortran/dmftproj/rot_dens.f create mode 100644 fortran/dmftproj/rot_projectmat.f create mode 100644 fortran/dmftproj/set_ang_trans.f create mode 100644 fortran/dmftproj/set_projections.f create mode 100644 fortran/dmftproj/set_rotloc.f create mode 100644 fortran/dmftproj/setsym.f create mode 100644 fortran/dmftproj/symmetrize_mat.f create mode 100644 fortran/dmftproj/timeinv.f create mode 100644 python/CMakeLists.txt create mode 100644 python/U_matrix.py create mode 100644 python/__init__.py create mode 100644 python/converters/CMakeLists.txt create mode 100644 python/converters/__init__.py create mode 100644 python/converters/wien2k_converter.py create mode 100644 python/solver_multiband.py create mode 100644 python/sumk_lda.py create mode 100644 python/sumk_lda_tools.py create mode 100644 python/symmetry.py create mode 100644 test/CMakeLists.txt create mode 100644 test/SrVO3.ctqmcout create mode 100644 test/SrVO3.h5 create mode 100644 test/SrVO3.parproj create mode 100644 test/SrVO3.sympar create mode 100644 test/SrVO3.symqmc create mode 100644 test/U_mat.output.h5 create mode 100644 test/U_mat.py create mode 100644 test/srvo3_Gloc.output.h5 create mode 100644 test/srvo3_Gloc.py create mode 100644 test/sumklda_basic.output.h5 create mode 100644 test/sumklda_basic.py create mode 100644 test/wien2k_convert.output.h5 create mode 100644 test/wien2k_convert.py diff --git a/CMakeLists.txt b/CMakeLists.txt new file mode 100644 index 00000000..c6de867d --- /dev/null +++ b/CMakeLists.txt @@ -0,0 +1,23 @@ +# Append triqs installed files to the cmake load path +list(APPEND CMAKE_MODULE_PATH ${TRIQS_PATH}/share/triqs/cmake) + +# start configuration +cmake_minimum_required(VERSION 2.8) +project(ctseg CXX Fortran) +set(CMAKE_BUILD_TYPE Release) +enable_testing() + +# Load TRIQS, including all predefined variables from TRIQS installation +find_package(TRIQS) + +if (NOT ${TRIQS_WITH_PYTHON_SUPPORT}) + MESSAGE(FATAL_ERROR "Wien2TRIQS require Python support in TRIQS") +endif() + +# We want to be installed in the TRIQS tree +set(CMAKE_INSTALL_PREFIX ${TRIQS_PATH}) + +add_subdirectory(fortran/dmftproj) +add_subdirectory(fortran/F90) +add_subdirectory(python) +add_subdirectory(test) diff --git a/fortran/F90/CMakeLists.txt b/fortran/F90/CMakeLists.txt new file mode 100644 index 00000000..137559c2 --- /dev/null +++ b/fortran/F90/CMakeLists.txt @@ -0,0 +1,3 @@ + +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/F90/vertex.f90 b/fortran/F90/vertex.f90 new file mode 100644 index 00000000..0462a549 --- /dev/null +++ b/fortran/F90/vertex.f90 @@ -0,0 +1,226 @@ +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/F90/vertex.pyf b/fortran/F90/vertex.pyf new file mode 100644 index 00000000..bfe66ce0 --- /dev/null +++ b/fortran/F90/vertex.pyf @@ -0,0 +1,17 @@ +! -*- 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/ diff --git a/fortran/dmftproj/CMakeLists.txt b/fortran/dmftproj/CMakeLists.txt new file mode 100644 index 00000000..663b10b6 --- /dev/null +++ b/fortran/dmftproj/CMakeLists.txt @@ -0,0 +1,33 @@ +# List the sources +set (SOURCES modules dmftproj readcomline set_ang_trans setsym + set_rotloc timeinv read_k_list set_projections orthogonal + rot_projectmat density symmetrize_mat rot_dens + orthogonal_wannier outputqmc outbwin outband) + +# add the extension and the path +FOREACH(f ${SOURCES} ) + set(S "${CMAKE_CURRENT_SOURCE_DIR}/${f}.f;${S}") +ENDFOREACH(f) + +# The main target and what to link with... +add_executable(dmftproj ${S}) +target_link_libraries(dmftproj ${TRIQS_LIBRARY_LAPACK} ) + +# where to install +install (TARGETS dmftproj DESTINATION bin ) + +# that is it ! + +SET( D ${CMAKE_CURRENT_SOURCE_DIR}/SRC_templates/) +SET(WIEN_SRC_TEMPL_FILES ${D}/case.cf_f_mm2 ${D}/case.cf_p_cubic ${D}/case.indmftpr ${D}/run_triqs ${D}/runsp_triqs) + +# build the fortran stuff... +message(STATUS "-----------------------------------------------------------------------------") +message(STATUS " ******** WARNING ******** ") +message(STATUS " Wien2k users : after installation of TRIQS, copy the files from ") +message(STATUS " ${CMAKE_INSTALL_PREFIX}/share/triqs/Wien2k_SRC_files/SRC_templates ") +message(STATUS " to your Wien2k installation WIENROOT/SRC_templates (Cf documentation). ") +message(STATUS " This is not handled automatically by the installation process. ") +message(STATUS "-----------------------------------------------------------------------------") +install (FILES ${WIEN_SRC_TEMPL_FILES} DESTINATION share/triqs/Wien2k_SRC_files/SRC_templates ) + diff --git a/fortran/dmftproj/SRC_templates/case.cf_f_mm2 b/fortran/dmftproj/SRC_templates/case.cf_f_mm2 new file mode 100644 index 00000000..3dea83d3 --- /dev/null +++ b/fortran/dmftproj/SRC_templates/case.cf_f_mm2 @@ -0,0 +1,14 @@ + 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. +*0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. A1 +*0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. A2 + 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. +*0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. B1 + 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. +*0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. B2 + 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. A1 +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. -.70710678 0. 0. A2 + 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0.70710678 0. 0. 0. 0. B1 + 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -.70710678 0. +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. B2 diff --git a/fortran/dmftproj/SRC_templates/case.cf_p_cubic b/fortran/dmftproj/SRC_templates/case.cf_p_cubic new file mode 100644 index 00000000..69e90cdb --- /dev/null +++ b/fortran/dmftproj/SRC_templates/case.cf_p_cubic @@ -0,0 +1,7 @@ + 0.707106781 0. 0. 0. -0.707106781 0. 0. 0. 0. 0. 0. 0. + 0. 0.707106781 0. 0. 0. 0.707106781 0. 0. 0. 0. 0. 0. +*0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. + 0. 0. 0. 0. 0. 0. 0.707106781 0. 0. 0. -0.707106781 0. + 0. 0. 0. 0. 0. 0. 0. 0.707106781 0. 0. 0. 0.707106781 +*0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. + diff --git a/fortran/dmftproj/SRC_templates/case.indmftpr b/fortran/dmftproj/SRC_templates/case.indmftpr new file mode 100644 index 00000000..100fdd2e --- /dev/null +++ b/fortran/dmftproj/SRC_templates/case.indmftpr @@ -0,0 +1,16 @@ +3 ! Nsort +1 1 3 ! Mult(Nsort) +3 ! lmax +complex ! choice of angular harmonics +1 1 0 0 ! l included for each sort +0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) +cubic ! choice of angular harmonics +1 1 2 0 ! l included for each sort +0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) +01 ! +0 ! SO flag +complex ! choice of angular harmonics +1 1 0 0 ! l included for each sort +0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0) +-0.6 0.14 ! t2g + eg + Op + diff --git a/fortran/dmftproj/SRC_templates/run_triqs b/fortran/dmftproj/SRC_templates/run_triqs new file mode 100755 index 00000000..4d9dd4a3 --- /dev/null +++ b/fortran/dmftproj/SRC_templates/run_triqs @@ -0,0 +1,784 @@ +#!/bin/csh -f +hup +unalias rm +unalias mv + +set name = $0 +set bin = $name:h #directory of WIEN-executables +if !(-d $bin) set bin = . +set name = $name:t #name of this script-file +set logfile = :log +set tmp = (:$name) #temporary files + +set scratch = # set directory for vectors and help files +if ($?SCRATCH) then #if envronment SCRATCH is set + set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value +endif + + + +#---> functions & subroutines +alias testinput 'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2' + +alias teststatus 'if ($status) goto error' +alias testerror 'if (! -z \!:1.error) goto error' +alias teststop 'if (\!:1 == $stopafter ) goto stop' +alias cleandayfile 'grep -v "\[" $dayfile >.tmp;'\ + 'mv .tmp $dayfile' +alias output 'set date = `date +"(%T)"`;'\ + 'printf "> %s\t%s " "\!:*" "$date" >> $dayfile' + +alias exec '($bin/x \!:*) >> $dayfile;'\ + 'teststatus' + +alias total_exec 'output \!:*;'\ + 'exec \!:*;'\ + 'cleandayfile;'\ + 'testerror \!:1;'\ + 'teststop \!:1' +alias TOTtoFOR 'sed "s/TOT/FOR/" \!:1 > $tmp;'\ + 'mv $tmp \!:1' +alias FORtoTOT 'sed "s/FOR/TOT/" \!:1 > $tmp;'\ + 'mv $tmp \!:1' +alias IPRINT_inc 'sed "s/0 NUMBER/1 NUMBER/g" \!:1 > .case.inc;'\ + 'mv .case.inc \!:1' + + +#---> default parameters +set ccut = 0.0000 #upper limit for charge convergence +set fcut = 0 #upper limit for force convergence +set ecut = 0.0001 #upper limit for energy convergence +unset ec_conv +set cc_conv +set fc_conv +set ec_test +unset ec_test1 +unset cc_test +unset fc_test +set iter = 40 #maximum number of iterations +set riter = 99 #restart after $riter iterations +set stopafter #stop after $stopafter +set next #set -> start cycle with $next +set qlimit = 0.05 #set -> writes E-L in new in1 when qlimit is fulfilled +set in1new = 999 +set write_all = -ef # new default: -in1ef is activated (version 10.1) +set para +set nohns +set nohns1 = 0 +set it +set readHinv +set it0 +unset vec2pratt +set itnum=0 +set itnum1=0 +set so +set complex +set complex2 +set cmplx +set cmplx2 +set broyd +set ctest=(0 0 0) +set etest=(0 0 0) +set msrcount=0 +# QDMFT +set qdmft +set hf +set diaghf +set nonself +set noibz +set newklist +set redklist +set NSLOTS = 1 +# END QDMFT + +#---> default flags +unset renorm +set in1orig +unset force #set -> force-calculation after self-consistency +unset f_not_conv +unset help #set -> help output +unset init #set -> switches initially set to total energy calc. + +#---> handling of input options +echo "> ($name) options: $argv" >> $logfile +alias sb 'shift; breaksw' #definition used in switch +while ($#argv) + switch ($1) + case -[H|h]: + set help; sb + case -so: + set complex2 = c + set cmplx2 = -c + set so = -so; sb + case -nohns: + set nohns = -nohns; shift; set nohns1 = $1;sb + case -it: + set itnum = 99; set it = -it; set it0 = -it; sb + case -it1: + set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb + case -it2: + set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb + case -noHinv: + set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb + case -vec2pratt: + set vec2pratt; sb + case -p: + set para = -p; sb + case -I: + set init; sb + case -NI: + unset broyd; sb + case -e: + shift; set stopafter = $1; sb + case -cc: + shift; set ccut = $1; set cc_test;unset cc_conv; sb + case -ec: + shift; set ecut = $1; set ec_test1;unset ec_conv; sb + case -fc: + shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb + case -ql: + shift; set qlimit = $1; sb + case -in1ef: + set in1new = -1;set write_all = -ef; sb + case -in1new: + shift; set in1new = $1;set write_all; sb + case -in1orig: + set in1orig = -in1orig; set in1new = 999; sb + case -renorm: + set renorm; set next=scf1; sb + case -i: + shift; set iter = $1; sb + case -r: + shift; set riter = $1; sb + case -s: + shift; set next = $1; sb +# QDMFT + case -qdmft: + set qdmft=-qdmft; set NSLOTS = $1; sb +# END QDMFT + case -hf: + set hf = -hf; sb + case -diaghf: + set diaghf = -diaghf; set hf = -hf; set iter = 1; sb + case -nonself: + set nonself = -nonself; set hf = -hf; set iter = 1; sb + case -noibz: + set noibz = -noibz; sb + case -newklist: + set newklist = -newklist; set hf = -hf; sb + case -redklist: + set redklist = -redklist; set hf = -hf; sb + default: + echo "ERROR: option $1 does not exist \!"; sb + endsw +end +if ($?help) goto help + +if($?cc_test) then + unset ec_test;set ec_conv +endif +if($?fc_test) then + unset ec_test;set ec_conv +endif +if($?ec_test1) then + set ec_test;unset ec_conv +endif +if(! $?ec_test) then + set ecut=0 +endif + +#---> path- and file-names +set file = `pwd` +set file = $file:t #tail of file-names +set dayfile = $file.dayfile #main output-file + +#---> starting out +printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" > $dayfile +echo "using `cat $WIENROOT/VERSION` in $WIENROOT" >> $dayfile +printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at `date`\n" >> $file.scf +echo ":LABEL3: using `cat $WIENROOT/VERSION` in $WIENROOT" >> $file.scf + +if ( "$so" == "-so" && "$hf" == "-hf") then + echo "Hartree-Fock and spin-orbit coupling not supported yet. STOP" + echo "Hartree-Fock and spin-orbit coupling not supported yet. STOP" >> $file.dayfile + exit 9 +endif + +if ( "$hf" == "-hf") then + if (-e $file.corewf) rm $file.corewf + IPRINT_inc $file.inc #modify IPRINT switch in case.inc +endif + +#---> complex +if ((-e $file.in1c) && !(-z $file.in1c)) then + set complex = c + set complex2 = c + set cmplx = -c + set cmplx2 = -c +endif + +set vresp +testinput $file.inm_vresp no_vresp +set vresp=-vresp +no_vresp: + +# set iter/riter to 999 when MSR1a/MSECa is used +set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3` +set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5` +if($testmsr1 == 'MSECa') set testmsr=MSR +if ($testmsr == 'MSR') then + if($riter == "99") set riter=999 + if($iter == "40") set iter=999 + foreach i ($file.in2*) + TOTtoFOR $i #switch FOR-label + echo changing TOT to FOR in $i + end + if (! -e $file.inM && ! -z $file.inM ) then + x pairhess + echo $file.inM and .minrestart have been created by pairhess >>$dayfile + endif +endif + +if ($next != "") goto start #start with optional program +set next = lapw0 #default start with lstart + +if !(-e $file.clmsum) then + if (-e $file.clmsum_old) then + cp $file.clmsum_old $file.clmsum + else + echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!' + echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!'\ + >>$dayfile + goto error + endif +endif + +if ($?broyd) then + if (-e $file.broyd1) then + echo "$file.broyd* files present \! You did not save_lapw a previous clculation." + echo "You have 60 seconds to kill this job ( ^C or kill $$ )" + echo "or the script will rm *.broyd* and continue (use -NI to avoid automatic rm)" + sleep 60 + rm *.broyd* + echo "$file.broyd* files removed \!" >> $dayfile + endif +endif + +start: #initalization of in2-files +if ($?init && $testmsr != 'MSR' ) then + foreach i ($file.in2*) + sed "1s/[A-Z]..../TOT /" $i > $tmp + mv $tmp $i + end +endif + +set icycle=1 + +set riter_save=$riter +printf "\n\n start \t(%s) " "`date`" >> $dayfile + +#goto mixer only if clmval file is present +if ($next == "scf1") then + if !(-e $file.clmval) then + set next = lapw0 + endif +endif + +echo "with $next ($iter/$riter to go)" >> $dayfile +goto $next + + +cycle: #begin of sc-cycle +nohup echo in cycle $icycle " ETEST: $etest[3] CTEST: $ctest[3]" +hup + +if ($it == '-it' ) then + set ittest=`echo "$icycle / $itnum * $itnum "| bc` + if ( $ittest == $icycle ) touch .fulldiag +endif + +lapw0: +printf "\n cycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to go" >> $dayfile + +testinput $file.in0_grr cont_lapw0 +total_exec lapw0 -grr $para + +cont_lapw0: +testinput $file.in0 error_input +total_exec lapw0 $para + +if ($fcut == "0") goto lapw1 +set f_exist=`grep :FHF $file.scf0` +if ($#f_exist == 0 ) then + set fcut=0 + set fc_conv + echo Force-convergence not possible. Forces not present. + echo Force-convergence not possible. Forces not present.>> $dayfile + if($?ec_test) goto lapw1 + if($?cc_test) goto lapw1 + goto error +endif +#---> test of force-convergence for all forces +if !(-e $file.scf) goto lapw1 + if(! $?ec_conv) goto lapw1 + if(! $?cc_conv) goto lapw1 +set natom=`head -2 $file.struct |tail -1 |cut -c28-30` +#set natom = `grep UNITCELL $file.output0 |awk '{print $NF}'` +set iatom = 1 +set ftest = (1 0) +grep :FOR $file.scf >test_forces.scf +while ($iatom <= $natom) #cycle over all atoms + set itest=$iatom + @ itest ++ + testinput $file.inM cont_force_test + set atest=`head -$itest $file.inM |tail -1` + set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc` + if ( $itest == '0' ) goto skipforce + cont_force_test: + if ($iatom <= 9) then + set test = (`$bin/testconv -p :FOR00$iatom -c $fcut -f test_forces`) + else if ($iatom <= 99) then + set test = (`$bin/testconv -p :FOR0$iatom -c $fcut -f test_forces`) + else + set test = (`$bin/testconv -p :FOR$iatom -c $fcut -f test_forces`) + endif + if !($test[1]) set ftest[1] = 0 + set ftest[2] = $test[2] + set ftest = ($ftest $test[3] $test[4]) +skipforce: + @ iatom ++ +end +rm test_forces.scf +echo ":FORCE convergence:" $ftest[1-] >> $dayfile + +if ($ftest[1]) then #force convergenced + if ($nohns == '-nohns') then + set nohns + echo "NOHNS deactivated by FORCE convergence" >> $dayfile + else +# set iter = 1 + if(! $?ec_conv) goto lapw1 + if(! $?cc_conv) goto lapw1 + set fc_conv + unset f_not_conv + foreach i ($file.in2*) + TOTtoFOR $i #switch FOR-label + end + endif +else + unset fc_conv +endif + +lapw1: +testinput $file.in1$complex error_input +#generates in1-file from :EPL/EPH in case.scf2 +# if ($icycle == $in1new) rm $file.broyd1 $file.broyd2 + if ($icycle >= $in1new ) then + if (! -e $file.in1${complex}_orig ) cp $file.in1${complex} $file.in1${complex}_orig + write_in1_lapw $write_all -ql $qlimit $cmplx >> $dayfile + if($status == 0 ) cp $file.in1${complex}new $file.in1${complex} + endif +if($in1orig == '-in1orig') then + if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig $file.in1${complex} +# unset in1orig +endif + +set readHinv0 = $readHinv +if (-e .noHinv) then + echo " case.storeHinv files removed" + set readHinv0 = -noHinv0 + rm .noHinv +endif +if (-e .fulldiag) then + echo " full diagonalization forced" + set it0 + set readHinv0 + rm .fulldiag +endif +if ( $it0 == "-it" ) then + touch ${scratch}$file.vector.old + if( ! $?vec2pratt ) then + foreach i (${scratch}$file.vector*.old) + rm $i + end + vec2old_lapw $para >> $dayfile + else + vec2pratt_lapw $para >> $dayfile + endif +endif + +if ( $hf == "-hf" ) then + if ((-e $file.vectorhf) && !(-z $file.vectorhf)) then + mv $file.vectorhf $file.vectorhf_old + if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf $file.tmp_energyhf + else if ((-e $file.vectorhf_old) && !(-z $file.vectorhf_old)) then + if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf $file.tmp_energyhf + else + cp $file.kgen_fbz $file.kgen + cp $file.klist_fbz $file.klist + total_exec lapw1 $it0 $nohns $readHinv0 $cmplx + mv $file.vector $file.vectorhf_old + mv $file.energy $file.tmp_energyhf + if (-e $file.weighhf) rm $file.weighhf + endif + cp $file.kgen_ibz $file.kgen + cp $file.klist_ibz $file.klist + if (!(-e $file.vsp_old) || (-z $file.vsp_old)) then + cp $file.vsp $file.vsp_old + endif +endif + +total_exec lapw1 $it0 $para $nohns $readHinv0 $cmplx +set it0 = $it +set readHinv0 = $readHinv + +lapwso: +if ( -e $file.scfso ) rm $file.scfso +if ( "$so" == "-so" ) then + testinput $file.inso error_input + total_exec lapwso $para $cmplx +endif + +lapw2: +testinput $file.in2$complex2 error_input +if ( $hf == "-hf" ) then + if (!(-e $file.weighhf) || (-z $file.weighhf)) then + cp $file.kgen_fbz $file.kgen + cp $file.klist_fbz $file.klist + if (-e $file.vector) mv $file.vector $file.vector_save + mv $file.vectorhf_old $file.vector + if (-e $file.energy) mv $file.energy $file.energy_save + mv $file.tmp_energyhf $file.energy + total_exec lapw2 $vresp $in1orig $cmplx2 + mv $file.weigh $file.weighhf + mv $file.vector $file.vectorhf_old + if (-e $file.vector_save) mv $file.vector_save $file.vector + mv $file.energy $file.energyhf + if (-e $file.energy_save) mv $file.energy_save $file.energy + cp $file.kgen_ibz $file.kgen + cp $file.klist_ibz $file.klist + endif +endif +#QDMFT +if ( "$qdmft" == "-qdmft" ) then + total_exec lapw2 $para $vresp -almd $cmplx2 $so + dmftproj $so # please check: $so can't be here + # pytriqs call + printf "\n> ERROR: Insert a correct call of pytriqs (with mpi wrapper, if needed) in run_triqs Wien2k script\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> ERROR: Insert a correct call of pytriqs (with mpi wrapper, if needed) in run_triqs Wien2k script\n" + exit 0 + # to call pytriqs uncomment and modify the line below to adapt it to your system + # the number of core is in NSLOTS variable + #mpprun --force-mpi=openmpi/1.3.2-i110074 /home/x_leopo/TRIQS_segment/triqs_install/bin/pytriqs $file.py + total_exec lapw2 $para $vresp -qdmft $cmplx2 $so +else + total_exec lapw2 $para $vresp $in1orig $cmplx2 $so + if ( $hf == "-hf" ) then + sed 's/:SUM/:SLSUM/g' < $file.scf2 > $file.scf2_tmp + mv $file.scf2_tmp $file.scf2 + mv $file.clmval $file.clmvalsl + if ( -e $file.scfhf_1 ) rm $file.scfhf_* + endif +endif +# END QDMFT + +rm -f $file.clmsc + +if ( $hf == "-hf" ) goto hf + +lapw1s: +testinput $file.in1${complex}s lcore +total_exec lapw1 -sc $para $nohns $readHinv $cmplx + +lapw2s: +testinput $file.in2${complex2}s error_input +total_exec lapw2 -sc $para $vresp $in1orig $cmplx2 +goto lcore + +hf: +testinput $file.inhf error_input +if (!(-e $file.corewf) || (-z $file.corewf)) then + total_exec lcore +endif +total_exec hf $diaghf $nonself $noibz $newklist $redklist $para $cmplx + +lapw2hf: +testinput $file.in2$complex2 error_input +cp $file.kgen_fbz $file.kgen +cp $file.klist_fbz $file.klist +total_exec lapw2 -hf $vresp $in1orig $cmplx2 +cp $file.kgen_ibz $file.kgen +cp $file.klist_ibz $file.klist + +lcore: +testinput $file.inc scf +total_exec lcore + +coresuper: + if ( ! -e .lcore) goto scf + total_exec dstart -lcore + rm -f $file.clmcor +endif + +scf: +if ( $hf == "-hf" ) then + foreach i ( 0 0_grr 1 so 2 1s 2s c hf 2hf ) + if (-e $file.scf$i) cat $file.scf$i >> $file.scf + end +else + foreach i ( 0 1 so 2 1s 2s c ) + if (-e $file.scf$i) cat $file.scf$i >> $file.scf + end +endif +scf1: +foreach i (clmsum vsp vns vrespsum ) + if (-e $file.$i ) \ + cp $file.$i $file.${i}_old #save last cycle +end + + +mixer: +testinput $file.inm error_input +total_exec mixer +cat $file.scfm >> $file.scf + +if($?renorm) then + unset renorm + rm $file.broy* +endif + +mixer_vresp: +testinput $file.inm_vresp energytest +total_exec mixer_vresp +grep -e "CTO " -e NEC $file.outputm_vresp | sed 's/:/:VRESP/' >> $file.scf +#total_exec int16 + +energytest: +#---> output energies +#set EF = `grep 'F E R' $file.scf2 |awk '{printf("%.5f", $NF)}'` +#set ET = `grep 'AL EN' $file.outputm |awk '{printf("%.5f", $NF)}'` +#cat << theend >> $dayfile +#EF $EF +#ET $ET +#theend +#echo $ET > $file.finM + +#---> test of energy convergence +#if ($ecut == "0") goto chargetest +set etest = (`$bin/testconv -p :ENE -c $ecut`) +teststatus +echo ":ENERGY convergence: $etest[1-3]" >> $dayfile +if (! $?ec_test) goto chargetest +if ($etest[1]) then + if ($nohns == '-nohns') then + set nohns + echo "NOHNS deactivated by ENERGY convergence" >> $dayfile + else +# set iter = 1 + set ec_conv + endif +else + unset ec_conv +endif + +chargetest: +#if ($ccut == "0.0000") goto nextiter +set ctest = (`$bin/testconv -p :DIS -c $ccut`) +teststatus +echo ":CHARGE convergence: $ctest[1-3]" >> $dayfile +if (! $?cc_test) goto nextiter +if ($ctest[1]) then + if ($nohns == '-nohns') then + set nohns + echo "NOHNS deactivated by CHARGE convergence" >> $dayfile + else +# set iter = 1 + set cc_conv + endif +else + unset cc_conv +endif + +# check F-condition for MSR1a mode +if ($testmsr == 'MSR') then + set msrtest =(`grep :FRMS $file.scf |tail -1` ) + if ($#msrtest >= 13 ) then + echo msrcount $msrcount msrtest $msrtest[13] +# Trap silly early convergene with "minimum-requests" + set etest2 = (`$bin/testconv -p :ENE -c 0.001`) + if ( $etest2[1] == '0')set msrtest[13]='F' + set ctest2 = (`$bin/testconv -p :DIS -c 0.01`) + if ( $ctest2[1] == '0')set msrtest[13]='F' +# + if ($msrtest[13] == 'T') then + #change in case.inm MSR1a/MSECa to MSR1/MSEC3, rm *.bro*, unset testmsr +@ msrcount ++ + if($msrcount == 3) then + sed "1s/MSR1a/MSR1 /" $file.inm >$file.inm_tmp + sed "1s/MSECa/MSEC3/" $file.inm_tmp >$file.inm + rm *.broy* $file.inm_tmp + set a=`grep -e GREED *scfm | tail -1 | cut -c 50-55` + set b=`echo "scale=5; if( $a/2 > 0.05) $a/2 else 0.05 " |bc -l` + echo $b > .msec + echo "MSR1a/MSECa changed to MSR1/MSEC3 in $file.inm, relaxing only electrons" >> $dayfile + set testmsr + endif + else + set msrcount=0 + endif + endif +endif + +#---> output forces +#grep 'FTOT' $file.outputm|awk '{print "FT ",$2,$4,$5,$6}'\ +# >> $dayfile +#grep 'FTOT' $file.outputm|awk '{print $4,$5,$6}' \ +# >> $file.finM + +nextiter: +@ iter -- +@ riter -- +@ nohns1 -- +@ icycle ++ + +if ($icycle == 2) set newklist + +#---> nohns +if (! $nohns1 ) then + set nohns + echo "NOHNS deactivated" >> $dayfile +endif + +#---> restart +if (! $riter && -e $file.broyd1) then + echo " restart" >> $dayfile + rm $file.broyd1 $file.broyd2 + set riter=$riter_save +endif + +foreach i ($tmp) #delete temporary files + if (-e $i) rm $i +end + +#output cycle +#printf "%s\n\n" "$iter/$riter to go" >> $dayfile +if (-e .stop) goto stop1 +if ($testmsr == 'MSR' && -e .minstop) then + sed "1s/MSR1a/MSR1 /" $file.inm >$file.inm_tmp + sed "1s/MSECa/MSEC3/" $file.inm_tmp >$file.inm + rm *.broy* $file.inm_tmp + set a=`grep -e GREED *scfm | tail -1 | cut -c 50-55` + set b=`echo "scale=5; if( $a/2 > 0.05) $a/2 else 0.05 " |bc -l` + echo $b > .msec + echo "MSR1a/MSECa changed to MSR1/MSEC3 in $file.inm, relaxing only electrons" >> $dayfile + set testmsr +endif + +echo ec cc and fc_conv $?ec_conv $?cc_conv $?fc_conv +echo ec cc and fc_conv $?ec_conv $?cc_conv $?fc_conv >> $dayfile +if($?ec_conv && $?cc_conv && $?fc_conv && ($testmsr == '') ) goto stop + +if ($iter) goto cycle #end of sc-cycle + +if ( $?f_not_conv ) then + printf "\n> FORCES NOT CONVERGED\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> FORCES NOT CONVERGED\n" + exit 3 +endif +if ( ! $?ec_conv ) then + printf "\n> energy in SCF NOT CONVERGED\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> energy in SCF NOT CONVERGED\n" + exit 0 +endif +if ( ! $?cc_conv ) then + printf "\n> charge in SCF NOT CONVERGED\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> charge in SCF NOT CONVERGED\n" + exit 0 +endif + +stop: #normal exit +printf "\n> stop\n" >> $dayfile +printf "\n> stop\n" +exit 0 + +stop1: #normal exit +printf "\n> stop due to .stop file\n" >> $dayfile +rm .stop +printf "\n> stop due to .stop file\n" +exit 1 + +error_input: #error exit +printf "\n> stop error: the required input file $errin for the next step could not be found\n" >> $dayfile +printf "\n> stop error: the required input file $errin for the next step could not be found\n" +exit 9 + +error: #error exit +printf "\n> stop error\n" >> $dayfile +printf "\n> stop error\n" +exit 9 + +help: #help exit +cat << theend + +PROGRAM: $0 + +PURPOSE: running the nonmagnetic scf-cycle in WIEN + to be called within the case-subdirectory + has to be located in WIEN-executable directory + +USAGE: $name [OPTIONS] [FLAGS] + +OPTIONS: +-cc LIMIT -> charge convergence LIMIT (0.0001 e) +-ec LIMIT -> energy convergence LIMIT ($ecut Ry) +-fc LIMIT -> force convergence LIMIT (1.0 mRy/a.u.) + default is -ec 0.0001; multiple convergence tests possible +-e PROGRAM -> exit after PROGRAM ($stopafter) +-i NUMBER -> max. NUMBER ($iter) of iterations +-s PROGRAM -> start with PROGRAM ($next) +-r NUMBER -> restart after NUMBER ($riter) iterations (rm *.broyd*) +-nohns NUMBER ->do not use HNS for NUMBER iterations +-in1new N -> create "new" in1 file after N iter (write_in1 using scf2 info) +-ql LIMIT -> select LIMIT ($qlimit) as min.charge for E-L setting in new in1 +-qdmft NP -> including DMFT from Aichhorn/Georges/Biermann running on NP proc + +FLAGS: +-h/-H -> help +-I -> with initialization of in2-files to "TOT" +-NI -> does NOT remove case.broyd* (default: rm *.broyd* after 60 sec) +-p -> run k-points in parallel (needs .machine file [speed:name]) +-it -> use iterative diagonalization +-it1 -> use iterative diag. with recreating H_inv (after basis change) +-it2 -> use iterative diag. with reinitialization (after basis change) +-noHinv -> use iterative diag. without H_inv +-vec2pratt -> use vec2pratt instead of vec2old for iterative diag. +-so -> run SCF including spin-orbit coupling +-renorm-> start with mixer and renormalize density +-in1orig-> if present, use case.in1_orig file; do not modify case.in1 +-hf -> HF/hybrid-DFT calculation +-diaghf -> non-selfconsistent HF with diagonal HF only (only e_i) +-nonself -> non-selfconsistent HF/hybrid-DFT calculation (only E_x(HF)) +-newklist -> HF/hybrid-DFT calculation starting from a different k-mesh +-redklist -> HF/hybrid-DFT calculation with a reduced k-mesh for the potential + +CONTROL FILES: +.lcore runs core density superposition producing case.clmsc +.stop stop after SCF cycle +.minstop stops MSR1a minimization and changes to MSR1 +.fulldiag force full diagonalization +.noHinv remove case.storeHinv files +case.inm_vresp activates calculation of vresp files for meta-GGAs +case.in0_grr activates a second call of lapw0 (mBJ pot., or E_xc analysis) + +ENVIRONMENT VARIBLES: +SCRATCH directory where vectors and help files should go + +theend + +exit 1 + + diff --git a/fortran/dmftproj/SRC_templates/runsp_triqs b/fortran/dmftproj/SRC_templates/runsp_triqs new file mode 100755 index 00000000..57e150ac --- /dev/null +++ b/fortran/dmftproj/SRC_templates/runsp_triqs @@ -0,0 +1,975 @@ +#!/bin/csh -f +hup +unalias rm + +set name = $0 +set bin = $name:h #directory of WIEN-executables +if !(-d $bin) set bin = . +set name = $name:t #name of this script-file +set logfile = :log +set tmp = (:$name) #temporary files + +set scratch = # set directory for vectors and help files +if ($?SCRATCH) then #if envronment SCRATCH is set + set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value +endif + +#---> functions & subroutines +alias testinput 'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2' +alias teststatus 'if ($status) goto error' +alias testerror 'if ( -e \!:1.error && ! -z \!:1.error) goto error' +alias teststop 'if (\!:1 == $stopafter ) goto stop' +alias cleandayfile 'grep -v "\[" $dayfile >.tmp;'\ + 'mv .tmp $dayfile' +alias output 'set date = `date +"(%T)"`;'\ + 'printf "> %s\t%s " "\!:*" "$date" >> $dayfile' + +alias exec '($bin/x \!:*) >> $dayfile;'\ + 'teststatus' + +alias total_exec 'output \!:*;'\ + 'exec \!:*;'\ + 'cleandayfile;'\ + 'testerror \!:1;'\ + 'testerror up\!:1;'\ + 'testerror dn\!:1;'\ + 'teststop \!:1' +alias TOTtoFOR 'sed "s/TOT/FOR/" \!:1 > $tmp;'\ + 'mv $tmp \!:1' +alias FORtoTOT 'sed "s/FOR/TOT/" \!:1 > $tmp;'\ + 'mv $tmp \!:1' +alias IPRINT_inc 'sed "s/0 NUMBER/1 NUMBER/g" \!:1 > $tmp;'\ + 'mv $tmp \!:1' + +#---> default parameters +set ccut = 0.0000 #upper limit for charge convergence +set fcut = 0 #upper limit for force convergence +set ecut = 0.0001 #upper limit for energy convergence +unset ec_conv +set cc_conv +set fc_conv +set ec_test +unset ec_test1 +unset cc_test +unset fc_test +set iter = 40 #maximum number of iterations +set riter = 99 #restart after $riter iterations +set stopafter #stop after $stopafter +set next #set -> start cycle with $next +set qlimit = 0.05 #set -> writes E-L in new in1 when qlimit is fulfilled +set in1new = 999 +set write_all = -ef # new default: -in1ef is activated (version 10.1) +set para +set nohns +set nohns1 = 0 +set it +set readHinv +unset vec2pratt +set it0 +set itnum=0 +set itnum1=0 +set complex +set complex2 +set cmplx +set cmplx2 +set so +set orb +set broyd +set eece1 +unset eece +unset orbc +unset orbdu +unset dm +set ctest=(0 0 0) +set etest=(0 0 0) +set msrcount=0 +# QDMFT +set qdmft +set hf +set diaghf +set nonself +set noibz +set newklist +set redklist +set NSLOTS = 1 +# END QDMFT + +#---> default flags +unset renorm +set in1orig +unset force #set -> force-calculation after self-consistency +unset f_not_conv +unset help #set -> help output +#unset complex #set -> complex calculation +unset init #set -> switches initially set to total energy calc. +unset lcore #set -> core density superposition + +#---> handling of input options +echo "> ($name) options: $argv" >> $logfile +alias sb 'shift; breaksw' #definition used in switch +while ($#argv) + switch ($1) + case -[H|h]: + set help; sb + case -so: + set complex2 = c + set cmplx2 = -c + set so = -so; sb + case -nohns: + set nohns = -nohns; shift; set nohns1 = $1;sb + case -dm: + set dm; sb + case -orb: + set orb = -orb; sb + case -orbc: + set orbc + set orb = -orb; sb + case -eece: + set eece + set eece1 = -eece + set orbc + set orb = -orb; sb + case -orbdu: + set orbdu + set orb = -orb; sb + case -it: + set itnum = 99; set it = -it; set it0 = -it; sb + case -it1: + set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb + case -it2: + set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb + case -noHinv: + set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb + case -vec2pratt: + set vec2pratt; sb + case -p: + set para = -p; sb + case -I: + set init; sb + case -NI: + unset broyd; sb + case -e: + shift; set stopafter = $1; sb + case -cc: + shift; set ccut = $1; set cc_test;unset cc_conv; sb + case -ec: + shift; set ecut = $1; set ec_test1;unset ec_conv; sb + case -fc: + shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb + case -ql: + shift; set qlimit = $1; sb + case -in1ef: + set in1new = -1;set write_all = -ef; sb + case -in1new: + shift; set in1new = $1;set write_all; sb + case -in1orig: + set in1orig = -in1orig; set in1new = 999; sb + case -renorm: + set renorm; set next=scf1; sb + case -i: + shift; set iter = $1; sb + case -r: + shift; set riter = $1; sb + case -s: + shift; set next = $1; sb +# QDMFT + case -qdmft: + set qdmft=-qdmft; shift; set NSLOTS = $1; sb +# END QDMFT + case -hf: + set hf = -hf; sb + case -diaghf: + set diaghf = -diaghf; set hf = -hf; set iter = 1; sb + case -nonself: + set nonself = -nonself; set hf = -hf; set iter = 1; sb + case -noibz: + set noibz = -noibz; sb + case -newklist: + set newklist = -newklist; set hf = -hf; sb + case -redklist: + set redklist = -redklist; set hf = -hf; sb + default: + echo "ERROR: option $1 does not exist\!"; sb + endsw +end +if ($?help) goto help + +if($?cc_test) then + unset ec_test;set ec_conv +endif +if($?fc_test) then + unset ec_test;set ec_conv +endif +if($?ec_test1) then + set ec_test;unset ec_conv +endif +if(! $?ec_test) then + set ecut=0 +endif + +#---> path- and file-names +set file = `pwd` +set file = $file:t #tail of file-names +set dayfile = $file.dayfile #main output-file + +#---> starting out +printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" > $dayfile +echo "using `cat $WIENROOT/VERSION` in $WIENROOT" >> $dayfile +printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at `date`\n" >> $file.scf +echo ":LABEL3: using `cat $WIENROOT/VERSION` in $WIENROOT" >> $file.scf + +if ( "$so" == "-so" && "$hf" == "-hf") then + echo "Hartree-Fock and spin-orbit coupling not supported yet. STOP" + echo "Hartree-Fock and spin-orbit coupling not supported yet. STOP" >> $file.dayfile + exit 9 +endif + +if ( "$hf" == "-hf") then + if (-e $file.corewfup) rm $file.corewfup + if (-e $file.corewfdn) rm $file.corewfdn + IPRINT_inc $file.inc # modify IPRINT switch in case.inc + if ( ! -z $file.incup && -e $file.incup ) then + IPRINT_inc $file.incup + IPRINT_inc $file.incdn + endif +endif + +#---> complex +if ((-e $file.in1c) && !(-z $file.in1c)) then + set complex = c + set complex2 = c + set cmplx = -c + set cmplx2 = -c +endif + +set vresp +testinput $file.inm_vresp no_vresp +set vresp=-vresp +no_vresp: + +# set iter/riter to 999 when MSR1a/MSECa is used +set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3` +set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5` +if($testmsr1 == 'MSECa') set testmsr=MSR +if ($testmsr == 'MSR') then + if($riter == "99") set riter=999 + if($iter == "40") set iter=999 + foreach i ($file.in2*) + TOTtoFOR $i #switch FOR-label +echo changing $i + end + if (! -e $file.inM && ! -z $file.inM ) then + x pairhess + echo $file.inM and .minrestart have been created by pairhess >>$dayfile + endif +endif + +if ($next != "") goto start #start with optional program +set next = lapw0 #default start with lstart + +if !(-e $file.clmsum) then + if (-e $file.clmsum_old) then + cp $file.clmsum_old $file.clmsum + else + echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!' + echo 'no' $file'.clmsum(_old) file found, which is necessary for lapw0 \!'\ + >>$dayfile + goto error + endif +endif + +if ($?broyd) then + if (-e $file.broyd1) then + echo "$file.broyd* files present \! You did not save_lapw a previous clculation." + echo "You have 60 seconds to kill this job ( ^C or kill $$ )" + echo "or the script will rm *.broyd* and continue (use -NI to avoid automatic rm)" + sleep 60 + rm *.broyd* + echo "$file.broyd* files removed \!" >> $dayfile + endif +endif + +start: #initalization of in2-files +if ($?init && $testmsr != 'MSR') then + foreach i ($file.in2*) + sed "1s/[A-Z]..../TOT /" $i > $tmp + mv $tmp $i + end +endif + +set icycle=1 + +set riter_save=$riter +printf "\n\n start \t(%s) " "`date`" >> $dayfile + +#goto mixer only if clmval file is present +if ($next == "scf1") then + if !(-e $file.clmvalup) then + set next = lapw0 + endif +endif + +echo "with $next ($iter/$riter to go)" >> $dayfile +goto $next + +cycle: #begin of sc-cycle +nohup echo in cycle $icycle " ETEST: $etest[3] CTEST: $ctest[3]" +hup + +if ($it == '-it' ) then + set ittest=`echo "$icycle / $itnum * $itnum "| bc` + if ( $ittest == $icycle ) touch .fulldiag +endif + +lapw0: +printf "\n cycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to go" >> $dayfile + +testinput $file.in0_grr cont_lapw0 +total_exec lapw0 -grr $para + +cont_lapw0: +testinput $file.in0 error_input + +#fix for NFS bug +touch $file.vspup $file.vspdn $file.vnsup $file.vnsdn +rm $file.vspup $file.vspdn $file.vnsup $file.vnsdn + +total_exec lapw0 $para + +if ($fcut == "0") goto orb +set f_exist=`grep :FHF $file.scf0` +if ($#f_exist == 0 ) then + set fcut=0 + set fc_conv + echo Force-convergence not possible. Forces not present. + echo Force-convergence not possible. Forces not present.>> $dayfile + if($?ec_test) goto orb + if($?cc_test) goto orb + goto error +endif + +#---> test of force-convergence for all forces +if !(-e $file.scf) goto orb + if(! $?ec_conv) goto orb + if(! $?cc_conv) goto orb +set natom=`head -2 $file.struct |tail -1 |cut -c28-30` +#set natom = `grep UNITCELL $file.output0 |awk '{print $NF}'` +set iatom = 1 +set ftest = (1 0) +grep :FOR $file.scf >test_forces.scf +while ($iatom <= $natom) #cycle over all atoms + set itest=$iatom + @ itest ++ + testinput $file.inM cont_force_test + set atest=`head -$itest $file.inM |tail -1` + set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc` + if ( $itest == '0' ) goto skipforce + cont_force_test: + if ($iatom <= 9) then + set test = (`$bin/testconv -p :FOR00$iatom -c $fcut -f test_forces`) + else if ($iatom <= 99) then + set test = (`$bin/testconv -p :FOR0$iatom -c $fcut -f test_forces`) + else + set test = (`$bin/testconv -p :FOR$iatom -c $fcut -f test_forces`) + endif + if !($test[1]) set ftest[1] = 0 + set ftest[2] = $test[2] + set ftest = ($ftest $test[3] $test[4]) +skipforce: + @ iatom ++ +end +rm test_forces.scf +echo ":FORCE convergence:" $ftest[1-] >> $dayfile + +if ($ftest[1]) then #force convergenced + if ($nohns == '-nohns') then #force convergenced + set nohns + echo "NOHNS deactivated by FORCE convergence" >> $dayfile + else +# set iter = 1 + if(! $?ec_conv) goto orb + if(! $?cc_conv) goto orb + set fc_conv + unset f_not_conv + foreach i ($file.in2*) + TOTtoFOR $i #switch FOR-label + end + endif +else + unset fc_conv +endif + +orb: +foreach i (dmatup dmatdn dmatud ) + if (-e $file.$i"_old" ) rm $file.$i"_old" + if (-e $file.$i ) cp $file.$i $file.$i"_old" #save this cycle for next +end + +if ( -e $file.scforbup ) rm $file.scforbup +if ( -e $file.scforbdn ) rm $file.scforbdn +if ( -e $file.scforbdu ) rm $file.scforbdu +if ( -e $file.vorbdu ) rm $file.vorbdu + +if ( "$orb" != "-orb" ) goto lapw1 +if ( $?orbc ) goto lapw1 +if (! -e $file.dmatup || -z $file.dmatup ) then + set renorm + goto lapw1 +endif +testinput $file.inorb error_input +total_exec orb -up $para +total_exec orb -dn $para +if ( "$so" == "-so" && ! -z $file.dmatud && -e $file.dmatud ) then + if( $?orbdu ) then + total_exec orb -du $para +# vorbdu seems unphysical large, so we use it only with -orbdu switch) + endif +endif + +lapw1: +testinput $file.in1$complex error_input +set readHinv0 = $readHinv +if (-e .noHinv) then + echo " case.storeHinv files removed" + set readHinv0 = -noHinv0 + rm .noHinv +endif +if (-e .fulldiag) then + echo " full diagonalization forced" + set it0 + set readHinv0 + rm .fulldiag + touch ${scratch}$file.vector.old + rm ${scratch}$file.vector*.old +endif +if ( $it0 == "-it" ) then + touch ${scratch}$file.vector.old + if( ! $?vec2pratt ) then + foreach i (${scratch}$file.vector*.old) + rm $i + end + vec2old_lapw $para -up >> $dayfile + vec2old_lapw $para -dn >> $dayfile + else + vec2pratt_lapw $para -up >> $dayfile + vec2pratt_lapw $para -dn >> $dayfile + endif +endif + +if ( -e dnlapw1.error ) rm dnlapw1.error + +if ( $hf == "-hf" ) then + if ((-e $file.vectorhfup) && !(-z $file.vectorhfup) && \ + (-e $file.vectorhfdn) && !(-z $file.vectorhfdn)) then + mv $file.vectorhfup $file.vectorhfup_old + mv $file.vectorhfdn $file.vectorhfdn_old + if (!(-e $file.weighhfup) || (-z $file.weighhfup) || \ + !(-e $file.weighhfdn) || (-z $file.weighhfdn)) then + mv $file.energyhfup $file.tmp_energyhfup + mv $file.energyhfdn $file.tmp_energyhfdn + endif + else if ((-e $file.vectorhfup_old) && !(-z $file.vectorhfup_old) && \ + (-e $file.vectorhfdn_old) && !(-z $file.vectorhfdn_old)) then + if (!(-e $file.weighhfup) || (-z $file.weighhfup) || \ + !(-e $file.weighhfdn) || (-z $file.weighhfdn)) then + mv $file.energyhfup $file.tmp_energyhfup + mv $file.energyhfdn $file.tmp_energyhfdn + endif + else + cp $file.kgen_fbz $file.kgen + cp $file.klist_fbz $file.klist + total_exec lapw1 $it0 -up $nohns $readHinv0 $cmplx + total_exec lapw1 $it0 -dn $nohns $readHinv0 $cmplx + mv $file.vectorup $file.vectorhfup_old + mv $file.vectordn $file.vectorhfdn_old + mv $file.energyup $file.tmp_energyhfup + mv $file.energydn $file.tmp_energyhfdn + if (-e $file.weighhfup) rm $file.weighhfup + if (-e $file.weighhfdn) rm $file.weighhfdn + endif + cp $file.kgen_ibz $file.kgen + cp $file.klist_ibz $file.klist + if (!(-e $file.vspup_old) || (-z $file.vspup_old) || \ + !(-e $file.vspdn_old) || (-z $file.vspdn_old)) then + cp $file.vspup $file.vspup_old + cp $file.vspdn $file.vspdn_old + endif +endif + +#generates in1-file from :EPL/EPH in case.scf2 +# if ($icycle == $in1new) rm $file.broyd1 $file.broyd2 + if ($icycle >= $in1new ) then + if (! -e $file.in1${complex}_orig ) cp $file.in1${complex} $file.in1${complex}_orig + write_in1_lapw $write_all -up -ql $qlimit ${cmplx} >> $dayfile + if($status == 0 ) cp $file.in1${complex}new $file.in1${complex} + endif +if($?in1orig == '-in1orig') then + if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig $file.in1${complex} +# unset in1orig +endif +if ( "$so" == "-so" ) then + total_exec lapw1 $it0 -up $para $nohns $readHinv0 $cmplx +else + total_exec lapw1 $it0 -up $para $nohns $orb $readHinv0 $cmplx +endif + if ($icycle >= $in1new ) then + write_in1_lapw $write_all -dn -ql $qlimit ${cmplx}>> $dayfile + if($status == 0 ) cp $file.in1${complex}new $file.in1${complex} + endif +if ( "$so" == "-so" ) then + total_exec lapw1 $it0 -dn $para $nohns $readHinv0 $cmplx +else + total_exec lapw1 $it0 -dn $para $nohns $orb $readHinv0 $cmplx +endif +set it0 = $it +set readHinv0 = $readHinv + +lapwso: +if ( -e $file.scfso ) rm $file.scfso +if ( "$so" == "-so" ) then + testinput $file.inso error_input + total_exec lapwso -up $orb $para $cmplx +endif + +lapw2: +testinput $file.in2$complex2 error_input +if ( -e dnlapw2.error ) rm dnlapw2.error +if ( $hf == "-hf" ) then + if (!(-e $file.weighhfup) || (-z $file.weighhfup) || \ + !(-e $file.weighhfdn) || (-z $file.weighhfdn)) then + cp $file.kgen_fbz $file.kgen + cp $file.klist_fbz $file.klist + if (-e $file.vectorup) mv $file.vectorup $file.vectorup_save + if (-e $file.vectordn) mv $file.vectordn $file.vectordn_save + mv $file.vectorhfup_old $file.vectorup + mv $file.vectorhfdn_old $file.vectordn + if (-e $file.energyup) mv $file.energyup $file.energyup_save + if (-e $file.energydn) mv $file.energydn $file.energydn_save + mv $file.tmp_energyhfup $file.energyup + mv $file.tmp_energyhfdn $file.energydn + total_exec lapw2 -up $vresp $in1orig $cmplx2 + total_exec lapw2 -dn $vresp $in1orig $cmplx2 + mv $file.weighup $file.weighhfup + mv $file.weighdn $file.weighhfdn + mv $file.vectorup $file.vectorhfup_old + mv $file.vectordn $file.vectorhfdn_old + if (-e $file.vectorup_save) mv $file.vectorup_save $file.vectorup + if (-e $file.vectordn_save) mv $file.vectordn_save $file.vectordn + mv $file.energyup $file.energyhfup + mv $file.energydn $file.energyhfdn + if (-e $file.energyup_save) mv $file.energyup_save $file.energyup + if (-e $file.energydn_save) mv $file.energydn_save $file.energydn + cp $file.kgen_ibz $file.kgen + cp $file.klist_ibz $file.klist + endif +endif +#QDMFT +if ( "$qdmft" == "-qdmft" ) then + total_exec lapw2 -up $para $vresp -almd $cmplx2 $so + total_exec lapw2 -dn $para $vresp -almd $cmplx2 $so + dmftproj $so -sp + # pytriqs call + printf "\n> ERROR: Insert a correct call of pytriqs (with mpi wrapper, if needed) in runsp_triqs Wien2k script\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> ERROR: Insert a correct call of pytriqs (with mpi wrapper, if needed) in runsp_triqs Wien2k script\n" + exit 0 + # to call pytriqs uncomment and modify the line below to adapt it to your system + # the number of core is in NSLOTS variable + #mpprun --force-mpi=openmpi/1.3.2-i110074 /home/x_leopo/TRIQS_segment/triqs_install/bin/pytriqs $file.py + total_exec lapw2 -up $para $vresp -qdmft $cmplx2 $so + total_exec lapw2 -dn $para $vresp -qdmft $cmplx2 $so +else + total_exec lapw2 -up $para $vresp $in1orig $cmplx2 $so + total_exec lapw2 -dn $para $vresp $in1orig $cmplx2 $so + if ( $hf == "-hf" ) then + sed 's/:SUM/:SLSUM/g' < $file.scf2up > $file.scf2up_tmp + mv $file.scf2up_tmp $file.scf2up + mv $file.clmvalup $file.clmvalslup + if ( -e $file.scfhfup_1 ) rm $file.scfhfup_* + sed 's/:SUM/:SLSUM/g' < $file.scf2dn > $file.scf2dn_tmp + mv $file.scf2dn_tmp $file.scf2dn + mv $file.clmvaldn $file.clmvalsldn + if ( -e $file.scfhfdn_1 ) rm $file.scfhfdn_* + endif +endif +# END QDMFT + +rm -f $file.clmscup $file.clmscdn + +if ( $hf == "-hf" ) goto hf + +lapwdm: +if ( -e $file.scfdmup ) rm $file.scfdmup +if ( -e $file.scfdmdn ) rm $file.scfdmdn +if ( ! $?dm ) then + if ( "$orb" != "-orb" ) goto lapw1s + if ( $?orbc ) goto lapw1s +endif +#if ( "$so" == "-so" ) goto lapwdmc +testinput $file.indm$complex2 error_input +if ( -e dnlapwdm.error ) rm dnlapwdm.error +total_exec lapwdm -up $para $cmplx2 $so +if ( "$so" != "-so" ) then +total_exec lapwdm -dn $para $cmplx2 $so +endif +lapw1s: +testinput $file.in1${complex}s lcore +total_exec lapw1 -sc -up $para $nohns $orb $readHinv0 $cmplx +total_exec lapw1 -sc -dn $para $nohns $orb $readHinv0 $cmplx + +lapw2s: +testinput $file.in2${complex2}s error_input +total_exec lapw2 -sc -up $para $vresp $in1orig $cmplx2 +total_exec lapw2 -sc -dn $para $vresp $in1orig $cmplx2 +goto lcore + +hf: +testinput $file.inhf error_input +if (-e dnhf.error) rm dnhf.error +if (!(-e $file.corewfup) || (-z $file.corewfup)) then + total_exec lcore -up + total_exec lcore -dn +endif +total_exec hf -up $diaghf $nonself $noibz $newklist $redklist $para $cmplx +total_exec hf -dn $diaghf $nonself $noibz $newklist $redklist $para $cmplx + +lapw2hf: +testinput $file.in2$complex2 error_input +cp $file.kgen_fbz $file.kgen +cp $file.klist_fbz $file.klist +total_exec lapw2 -up -hf $vresp $in1orig $cmplx2 +total_exec lapw2 -dn -hf $vresp $in1orig $cmplx2 +cp $file.kgen_ibz $file.kgen +cp $file.klist_ibz $file.klist + +lcore: +testinput $file.inc scf +if ( ! -z $file.incup && -e $file.incup ) then + cp $file.incup $file.inc + echo "spinpolarized $file.incup/dn used" >> $dayfile +endif +if ( -e dnlcore.error ) rm dnlcore.error +total_exec lcore -up +if ( ! -z $file.incdn && -e $file.incdn ) then + cp $file.incdn $file.inc +endif +total_exec lcore -dn + +coresuper: + if ( ! -e .lcore) goto scf + total_exec dstart -lcore -up + total_exec dstart -lcore -dn + rm $file.clmcorup $file.clmcordn + +scf: +if ( $hf == "-hf" ) then + foreach i ( 0 0_grr orbup orbdn orbdu 1up 1dn so 2up 2dn dmup dmdn 1sup 1sdn 2sup 2sdn cup cdn hfup hfdn 2hfup 2hfdn ) + if (-e $file.scf$i) then + if ("$i" != "dmdn" || "$so" != "-so") cat $file.scf$i >> $file.scf + endif + end +else + foreach i ( 0 orbup orbdn orbdu 1up 1dn so 2up 2dn dmup dmdn 1sup 1sdn 2sup 2sdn cup cdn ) + if (-e $file.scf$i) then + if ("$i" != "dmdn" || "$so" != "-so") cat $file.scf$i >> $file.scf + endif + end +endif + +if ( $?eece ) then + mv $file.scf2up $file.scf2up-tmp + mv $file.scf2dn $file.scf2dn-tmp + if( $vresp == '-vresp' ) then + mv $file.vrespvalup $file.vrespvalup-tmp + mv $file.vrespvaldn $file.vrespvaldn-tmp + mv $file.vrespcorup $file.vrespcorup-tmp + mv $file.vrespcordn $file.vrespcordn-tmp + endif + foreach i ( vorbup vorbdn vorbdu ) + if (-e $file.$i"_old" ) rm $file.$i"_old" + if (-e $file.$i ) cp $file.$i $file.$i"_old" #save last cycle + end + runeece_lapw $so $para $vresp + teststatus + foreach i (vorbup vorbdn vorbud ) + if (-e $file.$i"_unmixed" ) rm $file.$i"_unmixed" + if (-e $file.$i ) cp $file.$i $file.$i"_unmixed" #save unmixed dmat + end + mv $file.scf2up $file.scf2upeece + mv $file.scf2dn $file.scf2dneece + mv $file.scf2up-tmp $file.scf2up + mv $file.scf2dn-tmp $file.scf2dn + if( $vresp == '-vresp' ) then + mv $file.vrespvalup $file.vrespvaleeceup + mv $file.vrespvaldn $file.vrespvaleecedn + mv $file.vrespvalup-tmp $file.vrespvalup + mv $file.vrespvaldn-tmp $file.vrespvaldn + mv $file.vrespcorup-tmp $file.vrespcorup + mv $file.vrespcordn-tmp $file.vrespcordn + endif + goto scf1 +endif + +foreach i (dmatup dmatdn dmatud ) + if (-e $file.$i"_unmixed" ) rm $file.$i"_unmixed" + if (-e $file.$i ) cp $file.$i $file.$i"_unmixed" #save the unmixed dmat +end + +scf1: +foreach i (clmsum clmup clmdn vspup vspdn vnsup vnsdn ) + if (-e $file.$i ) cp $file.$i $file.$i"_old" #save last cycle +end + + +mixer: +testinput $file.inm error_input +if ( $?orbc ) then + total_exec mixer +else + total_exec mixer $eece1 $orb +endif +cat $file.scfm >> $file.scf + +if($?renorm) then + unset renorm + rm $file.broy* +endif + +mixer_vresp: +testinput $file.inm_vresp energytest +total_exec mixer_vresp +grep -e "CTO " -e NEC $file.outputm_vresp | sed 's/:/:VRESP/' >> $file.scf +#total_exec int16 + +energytest: +#---> output energies +#set EF = `grep 'F E R' $file.scf2 |awk '{printf("%.5f", $NF)}'` +#set ET = `grep 'AL EN' $file.outputm |awk '{printf("%.5f", $NF)}'` +#cat << theend >> $dayfile +#EF $EF +#ET $ET +#theend +#echo $ET > $file.finM + +#---> test of energy convergence +#if ($ecut == "0") goto chargetest +set etest = (`$bin/testconv -p :ENE -c $ecut`) +teststatus +echo ":ENERGY convergence: $etest[1-3]" >> $dayfile +if (! $?ec_test) goto chargetest +if ($etest[1]) then + if ($nohns == '-nohns') then + set nohns + echo "NOHNS deactivated by ENERGY convergence" >> $dayfile + else +# set iter = 1 + set ec_conv + endif +else + unset ec_conv +endif + +chargetest: +#if ($ccut == "0") goto nextiter +set ctest = (`$bin/testconv -p :DIS -c $ccut`) +teststatus +echo ":CHARGE convergence: $ctest[1-3]" >> $dayfile +if (! $?cc_test) goto nextiter +if ($ctest[1]) then + if ($nohns == '-nohns') then + set nohns + echo "NOHNS deactivated by CHARGE convergence" >> $dayfile + else +# set iter = 1 + set cc_conv + endif +else + unset cc_conv +endif + +# check F-condition for MSR1a mode +if ($testmsr == 'MSR') then + set msrtest =(`grep :FRMS $file.scf |tail -1` ) + if ($#msrtest >= 13 ) then + echo msrcount $msrcount msrtest $msrtest[13] +# Trap silly early convergene with "minimum-requests" + set etest2 = (`$bin/testconv -p :ENE -c 0.001`) + if ( $etest2[1] == '0')set msrtest[13]='F' + set ctest2 = (`$bin/testconv -p :DIS -c 0.01`) + if ( $ctest2[1] == '0')set msrtest[13]='F' +# + if ($msrtest[13] == 'T') then + #change in case.inm MSR1a/MSECa to MSR1/MSEC3, rm *.bro*, unset testmsr +@ msrcount ++ + if($msrcount == 3) then + sed "1s/MSR1a/MSR1 /" $file.inm >$file.inm_tmp + sed "1s/MSECa/MSEC3/" $file.inm_tmp >$file.inm + rm *.broy* $file.inm_tmp + set a=`grep -e GREED *scfm | tail -1 | cut -c 50-55` + set b=`echo "scale=5; if( $a/2 > 0.05) $a/2 else 0.05 " |bc -l` + echo $b > .msec + echo "MSR1a/MSECa changed to MSR1/MSEC3 in $file.inm, relaxing only electrons" >> $dayfile + set testmsr + endif + else + set msrcount=0 + endif + endif +endif + +#---> output forces +#grep 'FTOT' $file.outputm|awk '{print "FT ",$2,$4,$5,$6}'\ +# >> $dayfile +#grep 'FTOT' $file.outputm|awk '{print $4,$5,$6}' \ +# >> $file.finM + +nextiter: +@ iter -- +@ riter -- +@ nohns1 -- +@ icycle ++ + +if ($icycle == 2) set newklist + +#---> nohns +if (! $nohns1 ) then + set nohns + echo "NOHNS deactivated" >> $dayfile +endif + +#---> restart +if (! $riter && -e $file.broyd1) then + echo " restart" >> $dayfile + rm $file.broyd1 $file.broyd2 + set riter=$riter_save +endif + +foreach i ($tmp) #delete temporary files + if (-e $i) rm $i +end + +#output cycle +#printf "%s\n\n" "$iter/$riter to go" >> $dayfile +if (-e .stop) goto stop1 +if ($testmsr == 'MSR' && -e .minstop) then + sed "1s/MSR1a/MSR1 /" $file.inm >$file.inm_tmp + sed "1s/MSECa/MSEC3/" $file.inm_tmp >$file.inm + rm *.broy* $file.inm_tmp + set a=`grep -e GREED *scfm | tail -1 | cut -c 50-55` + set b=`echo "scale=5; if( $a/2 > 0.05) $a/2 else 0.05 " |bc -l` + echo $b > .msec + echo "MSR1a/MSECa changed to MSR1/MSEC3 in $file.inm, relaxing only electrons" >> $dayfile + set testmsr +endif + + +if($?ec_conv && $?cc_conv && $?fc_conv && ($testmsr == '')) goto stop + +if ($iter) goto cycle #end of sc-cycle + +if ( $?f_not_conv ) then + printf "\n> FORCES NOT CONVERGED\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> FORCES NOT CONVERGED\n" + exit 3 +endif +if ( ! $?ec_conv ) then + printf "\n> energy in SCF NOT CONVERGED\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> energy in SCF NOT CONVERGED\n" + exit 0 +endif +if ( ! $?cc_conv ) then + printf "\n> charge in SCF NOT CONVERGED\n" >> $dayfile + printf "\n> stop\n" >> $dayfile + printf "\n> charge in SCF NOT CONVERGED\n" + exit 0 +endif + +stop: #normal exit +printf "\n> stop\n" >> $dayfile +printf "\n> stop\n" +exit 0 + +stop1: #normal exit +printf "\n> stop due to .stop file\n" >> $dayfile +if (-e .stop) rm .stop +printf "\n> stop due to .stop file\n" +exit 1 + +error_input: #error exit +printf "\n> stop error: the required input file $errin for the next step could not be found\n" >> $dayfile +printf "\n> stop error: the required input file $errin for the next step could not be found\n" +exit 9 + +error: #error exit +printf "\n> stop error\n" >> $dayfile +printf "\n> stop error\n" +exit 9 + +help: #help exit +cat << theend + +PROGRAM: $0 + +PURPOSE: running the spinpolarized scf-cycle in WIEN + to be called within the case-directory + has to be located in '$WIENROOT' directory + +USAGE: $name [OPTIONS] [FLAGS] + +OPTIONS: +-cc LIMIT -> charge convergence LIMIT (0.0001 e) +-ec LIMIT -> energy convergence LIMIT ($ecut Ry) +-fc LIMIT -> force convergence LIMIT (1.0 mRy/a.u.) + default is -ec 0.0001; multiple convergence tests possible +-e PROGRAM -> exit after PROGRAM ($stopafter) +-i NUMBER -> max. NUMBER ($iter) of iterations +-s PROGRAM -> start with PROGRAM ($next) +-r NUMBER -> restart after NUMBER ($riter) iterations (rm *.broyd*) +-nohns NUMBER ->do not use HNS for NUMBER iterations +-in1new N -> create "new" in1 file after N iter (write_in1 using scf2 info) +-ql LIMIT -> select LIMIT ($qlimit) as min.charge for E-L setting in new in1 +-qdmft NP -> including DMFT from Aichhorn/Georges/Biermann running on NP proc + +FLAGS: +-h/-H -> help +-I -> with initialization of in2-files to "TOT" +-NI -> does NOT remove case.broyd* (default: rm *.broyd* after 60 sec) +-p -> run k-points in parallel (needs .machine file [speed:name]) +-it -> use iterative diagonalization +-it1 -> use iterative diag. with recreating H_inv (after basis change) +-it2 -> use iterative diag. with reinitialization (after basis change) +-noHinv -> use iterative diag. without H_inv +-vec2pratt -> use vec2pratt instead of vec2old for iterative diag. +-so -> run SCF including spin-orbit coupling +-dm -> calculate the density matrix (when -so is set, but -orb is not) +-eece -> use "ecact exchange+hybrid" methods +-orb -> use LDA+U, OP or B-ext correction +-orbc -> use LDA+U correction, but with constant V-matrix +-orbdu -> use LDA+U with crossterms up-dn (needs also -so) +-renorm-> start with mixer and renormalize density +-in1orig-> if present, use case.in1_orig file; do not modify case.in1 +-hf -> HF/hybrid-DFT calculation +-diaghf -> non-selfconsistent HF with diagonal HF only (only e_i) +-nonself -> non-selfconsistent HF/hybrid-DFT calculation (only E_x(HF)) +-newklist -> HF/hybrid-DFT calculation starting from a different k-mesh +-redklist -> HF/hybrid-DFT calculation with a reduced k-mesh for the potential + +CONTROL FILES: +.lcore runs core density superposition producing case.clmsc +.stop stop after SCF cycle +.minstop stops MSR1a minimization and changes to MSR1 +.fulldiag force full diagonalization +.noHinv remove case.storeHinv files +case.inm_vresp activates calculation of vresp files for meta-GGAs +case.in0_grr activates a second call of lapw0 (mBJ pot., or E_xc analysis) + +ENVIRONMENT VARIBLES: +SCRATCH directory where vectors and help files should go + +theend + +exit 1 + + diff --git a/fortran/dmftproj/density.f b/fortran/dmftproj/density.f new file mode 100644 index 00000000..3440a5b7 --- /dev/null +++ b/fortran/dmftproj/density.f @@ -0,0 +1,1109 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE density(tetr,only_corr,qtot,ifprnt) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine computes the density matrices for all the %% +C %% inlcuded orbitals and the corresponding total charge, within %% +C %% the energy window for which the projectors were previously %% +C %% defined. %% +C %% %% +C %% If tetr = .TRUE., the tetrahedron weights are used. %% +C %% = .FALSE., a simple point integration is used. %% +C %% %% +C %% If only_corr = .TRUE., the calculation is performed for the %% +C %% correlated orbitals only. %% +C %% %% +C %% If ifprnt = .TRUE., the density matrices are written in the %% +C %% file case.outdmftpr. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ---------------------------- + USE almblm_data + USE common_data + USE prnt + USE projections + USE reps + USE symm + IMPLICIT NONE + LOGICAL :: tetr, only_corr, ifprnt + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: D + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: conj_mat, mat + INTEGER :: is, is1, ik, iorb, l, nbnd, iss + INTEGER :: lm, i, icrorb, m1, m2, m, ib + INTEGER :: iatom, jatom, jorb, imu, isrt, isym + INTEGER :: istart, istart1 + INTEGER :: nbbot, nbtop + REAL(KIND=8) :: q, qtot +C + WRITE(buf,'(a)')'Evaluation of the density matrices...' + CALL printout(0) + CALL printout(0) +C +C Initialization of the variable nsp and of the table crdensmat +C nsp describes the number of block necessary to describe the complete density matrix. + nsp=ns + IF(ifSO) nsp=4 +C The only possible cases are therefore : +C nsp=1 for a computation without spin-polarized input files, without SO [block (up/up+dn/dn)] +C nsp=2 for a computation with spin-polarized input files (but without SO) [blocks up/up and dn/dn] +C nsp=4 for a computation (with spin-polarized input files) with SO [all the blocks] +C +C +C ============================================================= +C Computation of the density matrices for correlated orbitals : +C ============================================================= +C +C These computations are performed only if there are correlated orbitals in the system. + IF(ncrorb.NE.0) THEN +C crdensmat is a table of size nsp*ncrorb. +C For each correlated orbital icrorb, crdensmat(:,icrorb) is the corresponding density matrix. + IF(.NOT.ALLOCATED(crdensmat)) THEN + ALLOCATE(crdensmat(nsp,ncrorb)) + ENDIF + DO icrorb=1,ncrorb + DO is=1,nsp + IF(ALLOCATED(crdensmat(is,icrorb)%mat)) + & DEALLOCATE(crdensmat(is,icrorb)%mat) + ALLOCATE(crdensmat(is,icrorb)%mat(1,1)) + crdensmat(is,icrorb)%mat(1,1)=0.d0 + ENDDO + ENDDO +C +C Loop on the correlated orbitals icrorb +C + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C +C ----------------------------------------------------------------------------------- +C The s-orbitals are a particular case of a "non-mixing" basis and are treated here : +C ----------------------------------------------------------------------------------- + IF (l==0) THEN +C The field mat of crdensmat has already the good size (1 scalar element). +C There's no need of a basis change since the representation of an s-orbital is Identity whatever the basis is. + DO ik=1,nk + DO iss=1,nsp +C +C Determination of the block indices : +C ------------------------------------ + IF(iss.LE.2) THEN + is=iss + is1=iss +C If iss=1 (up), is=1 and is1=1 -> Description of the up/up block +C If iss=2 (down), is=2 and is1=2 -> Description of the dn/dn block + ELSE + is=iss-2 + is1=3-is +C If iss=3, is=1 (up) and is1=2 (down) -> Description of the up/dn block +C If iss=4, is=2 (down) and is1=1 (up) -> Description of the dn/up block + ENDIF +C Only the k-points with included bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + IF(.NOT.kp(ik,is1)%included) CYCLE + nbnd=kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1 + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top +C for the diagonal blocks, is=is1 ; thus nbtop and nbtop are the same for is and is1. +C for the off-diagonal blocks (calculated only when SO is considered), +C it was checked that nbtop(up)=nbtop(dn) and nbbot(up)=nbbot(dn) [in set_projections.f] +C thus nbtop and nbtop fit again for is and is1. +C +C Computation of the density matrix using the tetrahedron weights for the integration : +C ------------------------------------------------------------------------------------- + IF(tetr) THEN +C The field pr_crorb%mat_rep is used to perform the computation (well defined for s-orbitals) + ALLOCATE(mat(1,nbbot:nbtop),conj_mat(1,nbbot:nbtop)) + mat(1,nbbot:nbtop)= + & pr_crorb(icrorb,ik,is)%mat_rep(1,nbbot:nbtop)* + & SQRT(kp(ik,is)%tetrweight(nbbot:nbtop)) + conj_mat(1,nbbot:nbtop)=CONJG( + & pr_crorb(icrorb,ik,is1)%mat_rep(1,nbbot:nbtop))* + & SQRT(kp(ik,is1)%tetrweight(nbbot:nbtop)) +C mat = P(icrorb,ik,is)*sqrt(tetrahedron-weight(ik,is)) +C conj_mat = conjugate[ P(icrorb,ik,is1)) ]*sqrt(tetrahedron-weight(ik,is1)) + DO ib = nbbot,nbtop + crdensmat(iss,icrorb)%mat(1,1)= + = crdensmat(iss,icrorb)%mat(1,1)+ + + mat(1,ib)*conj_mat(1,ib) + ENDDO +C crdensmat = mat*transpose(conj_mat) which is a matrix of size 1 +C The summation over the k-points is done with the do loop ; +C crdensmat(iss,icrorb) is therefore the block "iss" of the density matrix for the orbital icrorb. + DEALLOCATE(conj_mat,mat) +C +C Computation of the density matrix using a simple point integration : +C -------------------------------------------------------------------- + ELSE + DO ib = nbbot, nbtop + crdensmat(iss,icrorb)%mat(1,1)= + = crdensmat(iss,icrorb)%mat(1,1)+ + + pr_crorb(icrorb,ik,is)%mat_rep(1,ib)* + * CONJG(pr_crorb(icrorb,ik,is1)%mat_rep(1,ib))* + * kp(ik,is)%weight + ENDDO +C crdensmat = P(icrorb,ik,is)*transpose(conjugate(P(icrorb,ik,is1)))*weight(ik,is) which is a matrix of size 1. +C The weight used is a geometric factor associated to k and does not depend on the variable is. +C That's why we merely multiply by the "weight" each term while summing over the k-points. + ENDIF + ENDDO ! End of the iss loop + ENDDO ! End of the ik loop +C +C ----------------------------------------------------------------------------------------------------- +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) : +C ----------------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C If this option is used, then ifSO=.TRUE. (because of the restriction in set_ang_trans.f) +C Moreover ifSP=.TRUE. (since ifSO => ifSP, in this version) +C As a result, we know that nb_bot(up)=nb_bot(dn) and nb_top(up)=nb_top(dn) +C +C The field mat of crdensmat must be resized. +C As the complete spinor rotation approach is used, only one matrix is necessary (with is=1). + DEALLOCATE(crdensmat(1,icrorb)%mat) + ALLOCATE(crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1))) + crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1))=0.d0 + ALLOCATE(D(1:2*(2*l+1),1:2*(2*l+1))) +C +C Computation of the density matrix using the tetrahedron weights for the integration : +C ------------------------------------------------------------------------------------- + IF(tetr) THEN + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE + nbnd=kp(ik,1)%nb_top-kp(ik,1)%nb_bot+1 + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top +C A distinction between up and dn states is necessary in order to use the tetrahedron weight. +C As a result, we will transform the projectors back in spherical harmonics basis +C to perform the calculation and then put the resulting density matrix in the desired basis. +C + ALLOCATE(mat(1:2*(2*l+1),nbbot:nbtop)) + ALLOCATE(conj_mat(1:2*(2*l+1),nbbot:nbtop)) +C The representation of the projectors is put back in the spherical harmonics basis + mat(1:2*(2*l+1),nbbot:nbtop)=MATMUL(TRANSPOSE(CONJG( + = reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)))),pr_crorb(icrorb,ik,1)% + & mat_rep(1:2*(2*l+1),nbbot:nbtop)) +C mat = inverse(reptrans)*pr_crorb%mat_rep = *proj_{new_i} = proj_{lm} [temporarily] + conj_mat(1:2*(2*l+1),nbbot:nbtop)=MATMUL( + & TRANSPOSE(CONJG(reptrans(l,isrt)% + & transmat(1:2*(2*l+1),1:2*(2*l+1)) )), + & pr_crorb(icrorb,ik,1)%mat_rep + & (1:2*(2*l+1),nbbot:nbtop)) +C conj_mat = inverse(reptrans)*pr_crorb%mat_rep = *proj_{new_i} = proj_{lm} [temporarily] + DO m=1,2*l+1 + mat(m,nbbot:nbtop)=mat(m,nbbot:nbtop)* + & SQRT(kp(ik,1)%tetrweight(nbbot:nbtop)) +C The first (2*l+1) lines are associated to up states. Hence a multiplication by tetrweight(up) + mat((2*l+1)+m,nbbot:nbtop)= + = mat((2*l+1)+m,nbbot:nbtop)* + & SQRT(kp(ik,2)%tetrweight(nbbot:nbtop)) +C The last (2*l+1) lines are associated to dn states. Hence a multiplication by tetrweight(dn) +C mat = P(icrorb,ik,is)*sqrt(tetrahedron-weight(ik,is)) + conj_mat(m,nbbot:nbtop)= + = CONJG(conj_mat(m,nbbot:nbtop))* + & SQRT(kp(ik,1)%tetrweight(nbbot:nbtop)) +C The first (2*l+1) lines are associated to up states. Hence a multiplication by tetrweight(up) + conj_mat((2*l+1)+m,nbbot:nbtop)= + & CONJG(conj_mat((2*l+1)+m,nbbot:nbtop))* + & SQRT(kp(ik,2)%tetrweight(nbbot:nbtop)) +C The last (2*l+1) lines are associated to dn states. Hence a multiplication by tetrweight(dn) +C conj_mat = conjugate[ P(icrorb,ik,is1))*sqrt(tetrahedron-weight(ik,is1)) ] + ENDDO + CALL zgemm('N','T',2*(2*l+1),2*(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,2*(2*l+1),conj_mat,2*(2*l+1), + & DCMPLX(0.D0,0.D0),D,2*(2*l+1)) + DEALLOCATE(conj_mat,mat) +C D = mat*transpose(conj_mat) is a matrix of size 2*(2*l+1)* 2*(2*l+1) +C + crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + & crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1)) + & +D(1:2*(2*l+1),1:2*(2*l+1)) + END DO ! End of the ik loop +C The summation over the k-points is done. +C crdensmat(icrorb) is therefore the complete density matrix in spherical harmonic basis. +C +C The density matrix is then put into the desired basis, using reptrans(l,isrt)%transmat + crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)),crdensmat(1,icrorb)%mat + & (1:2*(2*l+1),1:2*(2*l+1)) ) + crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(crdensmat(1,icrorb)%mat + & (1:2*(2*l+1),1:2*(2*l+1)),TRANSPOSE( CONJG( + & reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1))))) +C crdensmat = (reptrans)*crdensmat_l*inverse(reptrans) +C or crdensmat = crdensmat_{lm} +C crdensmat(icrorb) is now the complete density matrix in the desired basis. +C +C Computation of the density matrix using a simple point integration : +C -------------------------------------------------------------------- + ELSE +C No distinction between up and dn states is necessary because we use a +C geometric factor which depends only of the k-point. +C We can then use directly the projectors in the desired basis. + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE + nbnd=kp(ik,1)%nb_top-kp(ik,1)%nb_bot+1 + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top + ALLOCATE(mat(1:2*(2*l+1),nbbot:nbtop)) + mat(1:2*(2*l+1),nbbot:nbtop)= + = pr_crorb(icrorb,ik,1)%mat_rep(1:2*(2*l+1), + & nbbot:nbtop) + CALL zgemm('N','C',2*(2*l+1),2*(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,2*(2*l+1),mat,2*(2*l+1), + & DCMPLX(0.D0,0.D0),D,2*(2*l+1)) + DEALLOCATE(mat) +C D = P(icrorb,ik,is)*transpose(conjugate(P(icrorb,ik,is))) is a matrix of size 2*(2*l+1) * 2*(2*l+1) + crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = crdensmat(1,icrorb)%mat(1:2*(2*l+1),1:2*(2*l+1)) + + +D(1:2*(2*l+1),1:2*(2*l+1))*kp(ik,1)%weight + ENDDO ! End of the ik loop +C The summation over the k-points is done in the do loop. +C The weight used is a geometric factor associated to k and does not depend on the variable is. +C That's why we merely multiply by the "weight" each term while summing over the k-points. + ENDIF + DEALLOCATE(D) +C +C ---------------------------------------------------------------------------------------------- +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) : +C ---------------------------------------------------------------------------------------------- + ELSE +C The field mat of crdensmat must be resized. +C nsp matrices of size (2*l+1) are necessary to represent the whole density matrix. + DO is=1,nsp + DEALLOCATE(crdensmat(is,icrorb)%mat) + ALLOCATE(crdensmat(is,icrorb)%mat(-l:l,-l:l)) + crdensmat(is,icrorb)%mat(-l:l,-l:l)=0.d0 + ENDDO + ALLOCATE(D(-l:l,-l:l)) +C All the computations can be performed in the new basis (using the field pr_crorb%mat_rep) + DO ik=1,nk + DO iss=1,nsp +C +C Determination of the block indices : +C ------------------------------------ + IF(iss.LE.2) THEN + is=iss + is1=iss +C If iss=1 (up), is=1 and is1=1 -> Description of the up/up block +C If iss=2 (down), is=2 and is1=2 -> Description of the dn/dn block + ELSE + is=iss-2 + is1=3-is +C If iss=3, is=1 (up) and is1=2 (down) -> Description of the up/dn block +C If iss=4, is=2 (down) and is1=1 (up) -> Description of the dn/up block + ENDIF +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + IF(.NOT.kp(ik,is1)%included) CYCLE + nbnd=kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1 + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top +C for the diagonal blocks, is=is1 ; thus nbtop and nbtop are the same for is and is1. +C for the off-diagonal blocks (calculated only when SO is considered), +C it was checked that nbtop(up)=nbtop(dn) and nbbot(up)=nbbot(dn) [in set_projections.f] +C thus nbtop and nbtop fit again for is and is1. +C +C Computation of the density matrix using the tetrahedron weights for the integration : +C ------------------------------------------------------------------------------------- + IF(tetr) THEN +C The representation of the projectors in the desired basis is used (field pr_crorb%mat_rep) + ALLOCATE(mat(-l:l,nbbot:nbtop)) + ALLOCATE(conj_mat(-l:l,nbbot:nbtop)) + DO m=-l,l + mat(m,nbbot:nbtop)= + = pr_crorb(icrorb,ik,is)%mat_rep(m,nbbot:nbtop)* + & SQRT(kp(ik,is)%tetrweight(nbbot:nbtop)) + conj_mat(m,nbbot:nbtop)=CONJG( + & pr_crorb(icrorb,ik,is1)%mat_rep(m,nbbot:nbtop)) + & *SQRT(kp(ik,is1)%tetrweight(nbbot:nbtop)) +C mat = P(icrorb,ik,is)*sqrt(tetrahedron-weight(ik,is)) +C conj_mat = conjugate[ P(icrorb,ik,is1))*sqrt(tetrahedron-weight(ik,is1)) ] + ENDDO + CALL zgemm('N','T',(2*l+1),(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,(2*l+1),conj_mat,(2*l+1), + & DCMPLX(0.D0,0.D0),D(-l:l,-l:l),(2*l+1)) + DEALLOCATE(conj_mat,mat) +C D = mat*transpose(conj_mat) is a matrix of size (2*l+1)*(2*l+1) + crdensmat(iss,icrorb)%mat(-l:l,-l:l)= + = crdensmat(iss,icrorb)%mat(-l:l,-l:l)+D(-l:l,-l:l) +C The summation over the k-points is done. +C crdensmat(icrorb) is therefore the complete density matrix of the orbital icrorb. +C +C Computation of the density matrix using a simple point integration : +C -------------------------------------------------------------------- + ELSE + ALLOCATE(mat(-l:l,nbbot:nbtop)) + ALLOCATE(conj_mat(-l:l,nbbot:nbtop)) + mat(-l:l,nbbot:nbtop)=pr_crorb(icrorb,ik,is) + & %mat_rep(-l:l,nbbot:nbtop) + conj_mat(-l:l,nbbot:nbtop)=pr_crorb(icrorb,ik,is1) + & %mat_rep(-l:l,nbbot:nbtop) + CALL zgemm('N','C',(2*l+1),(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,(2*l+1),conj_mat,(2*l+1), + & DCMPLX(0.D0,0.D0),D(-l:l,-l:l),(2*l+1)) + DEALLOCATE(mat,conj_mat) +C D = P(icrorb,ik,is)*transpose(conjugate(P(icrorb,ik,is))) is a matrix of size (2*l+1)*(2*l+1) + crdensmat(iss,icrorb)%mat(-l:l,-l:l)= + = crdensmat(iss,icrorb)%mat(-l:l,-l:l) + + +D(-l:l,-l:l)*kp(ik,is)%weight +C The weight used is a geometric factor asoociated to k and does not depend on the variable is. +C That's why we merely multiply by the "weight" each term while summing over the k-points. + ENDIF + ENDDO ! End of the iss loop + ENDDO ! End of the ik loop + DEALLOCATE(D) + ENDIF ! End of the basis if-then-else +C + ENDDO ! End of the icrorb loop +C +C +C =============================== +C Symmetrization to the full BZ : +C =============================== + CALL symmetrize_mat(crdensmat,crorb,ncrorb) +C +C +C ============================================================================ +C Application of the Rloc transformation to go back to the local coordinates : +C ============================================================================ + CALL rotdens_mat(crdensmat,crorb,ncrorb) +C +C +C ================================================================= +C Printing the density matrices and the charge in the output file : +C ================================================================= + IF(ifprnt) THEN + CALL printout(0) + WRITE(buf,'(a)') '-------------------------------------' + CALL printout(0) + WRITE(buf,'(a)') + & 'Density Matrices for the Correlated States : ' + CALL printout(0) +C The density matrices and charge are printed for all the corrrelated orbitals + DO icrorb=1,ncrorb + CALL printout(0) + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C Description of the correlated orbital + WRITE(buf,'(3(a,i3))') + & ' Sort = ',isrt,' Atom = ',crorb(icrorb)%atom, + & ' and Orbital l = ',l + CALL printout(0) + q=0d0 +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For a calculation spin-polarized with SO : + IF (nsp==4) THEN + WRITE(buf,'(2(2F12.6,2x))') + & crdensmat(1,icrorb)%mat(1,1), + & crdensmat(3,icrorb)%mat(1,1) + CALL printout(0) + WRITE(buf,'(2(2F12.6,2x))') + & crdensmat(4,icrorb)%mat(1,1), + & crdensmat(2,icrorb)%mat(1,1) + CALL printout(0) + q=q+crdensmat(1,icrorb)%mat(1,1)+ + + crdensmat(2,icrorb)%mat(1,1) +C For a calculation spin-polarized without SO : + ELSE IF (nsp==2) THEN + WRITE(buf,'(2(2F12.6,2x))') + & crdensmat(1,icrorb)%mat(1,1),DCMPLX(0.D0,0.D0) + CALL printout(0) + WRITE(buf,'(2(2F12.6,2x))') + & DCMPLX(0.D0,0.D0),crdensmat(2,icrorb)%mat(1,1) + CALL printout(0) + q=q+crdensmat(1,icrorb)%mat(1,1)+ + + crdensmat(2,icrorb)%mat(1,1) +C For a paramagnetic calculation without SO : + ELSE + WRITE(buf,'(2F12.6,2x)') crdensmat(1,icrorb)%mat(1,1) + CALL printout(0) + q=q+crdensmat(1,icrorb)%mat(1,1) + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO : + WRITE(buf,'(a,a)') 'Writing the matrix as : ', + & '[ block 1 | block 2 ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ block 3 | block 4 ]' + CALL printout(0) +C Printing the different blocks + ALLOCATE(D(1,1:2*l+1)) + WRITE(buf,'(a,i2,a)') ' # For the block 1 :' + CALL printout(0) + DO m=1,2*l+1 + D(1,1:2*l+1)=crdensmat(1,icrorb)%mat(m,1:(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') ' # For the block 2 :' + CALL printout(0) + DO m=1,2*l+1 + D(1,1:2*l+1)= + & crdensmat(1,icrorb)%mat(m,2*l+2:2*(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') ' # For the block 3 :' + CALL printout(0) + DO m=2*l+2,2*(2*l+1) + D(1,1:2*l+1)= + & crdensmat(1,icrorb)%mat(m,1:(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') ' # For the block 4 :' + CALL printout(0) + DO m=2*l+2,2*(2*l+1) + D(1,1:2*l+1)= + & crdensmat(1,icrorb)%mat(m,2*l+2:2*(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + DEALLOCATE(D) + DO m1=1,2*(2*l+1) + q=q+crdensmat(1,icrorb)%mat(m1,m1) + ENDDO +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF(nsp==4) THEN + WRITE(buf,'(a,a)') 'Writing the matrix as : ', + & '[ block up/up | block up/dn ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ block dn/up | block dn/dn ]' + CALL printout(0) + ELSEIF(nsp==2) THEN + WRITE(buf,'(a,a)') 'Writing the matrix as : ', + & '[ block up/up | 0 ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ 0 | block dn/dn ]' + CALL printout(0) + ENDIF + DO iss=1,nsp + IF(iss.LE.2) THEN + is=iss + is1=iss +C If iss=1 (up), is=1 and is1=1 -> Description of the up/up block +C If iss=2 (down), is=2 and is1=2 -> Description of the down/down block + IF (is==1) THEN + IF ( ifSP.or.ifSO ) THEN + WRITE(buf,'(a)') ' # For the Up/Up block :' + ENDIF + CALL printout(0) + ELSE + WRITE(buf,'(a)') ' # For the Down/Down block :' + CALL printout(0) + ENDIF + ELSE + is=iss-2 + is1=3-is +C If iss=3, is=1 (up) and is1=2 (down) -> Description of the up/down block +C If iss=4, is=2 (down) and is1=1 (up) -> Description of the down/up block + IF (is==1) THEN + WRITE(buf,'(a)') ' # For the Up/Down block :' + CALL printout(0) + ELSE + WRITE(buf,'(a)') ' # For the Down/Up block :' + CALL printout(0) + ENDIF + ENDIF + ALLOCATE(D(1,-l:l)) + DO m=-l,l + D(1,-l:l)=crdensmat(iss,icrorb)%mat(m,-l:l) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + IF(is==is1) q=q+crdensmat(iss,icrorb)%mat(m,m) + ENDDO + DEALLOCATE(D) + ENDDO + ENDIF +C Displaying the charge q of the orbital + CALL printout(0) + WRITE(buf,'(a,f10.5)')'The charge of the orbital is : ',q + CALL printout(0) + ENDDO + ENDIF +C + ENDIF ! End of the if ncrorb=0 if-then-else +C The calculation is stopped here if the flag only_corr is .TRUE. + IF (.not.only_corr) THEN +C +C ========================================= +C Computation of the total charge density : +C ========================================= +C The charge is stored in the variable qtot given in argument. + qtot=0d0 + do is=1,ns + DO ik=1,nk + if (kp(ik,is)%included) then + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + IF(tetr) THEN + qtot=qtot+kp(ik,is)%tetrweight(ib) + ELSE + qtot=qtot+kp(ik,is)%weight + ENDIF + ENDDO + endif + ENDDO + if (ifSO) exit + enddo +C +C ================================================================= +C Computation of the density matrix for all the included orbitals : +C ================================================================= +C The computations are performed with the Theta projectors (pr_orb) +C +C densmat is a table of size nsp*norb. +C For each included orbital iorb, densmat(:,iorb) is the corresponding density matrix. + IF(.NOT.ALLOCATED(densmat)) THEN + ALLOCATE(densmat(nsp,norb)) + ENDIF + DO iorb=1,norb + DO is=1,nsp + IF(ALLOCATED(densmat(is,iorb)%mat)) + & DEALLOCATE(densmat(is,iorb)%mat) + ALLOCATE(densmat(is,iorb)%mat(1,1)) + densmat(is,iorb)%mat(1,1)=0.d0 + ENDDO + ENDDO +C +C Loop on the included orbitals iorb +C + DO iorb=1,norb + isrt=orb(iorb)%sort + l=orb(iorb)%l +C +C ----------------------------------------------------------------------------------- +C The s-orbitals are a particular case of a "non-mixing" basis and are treated here : +C ----------------------------------------------------------------------------------- + IF (l==0) THEN +C The field mat of densmat has already the good size (1 scalar element). +C There's no need of a basis change since the representation of an s-orbital is Identity whatever the basis is. + DO ik=1,nk + DO iss=1,nsp +C +C Determination of the block indices : +C ------------------------------------ + IF(iss.LE.2) THEN + is=iss + is1=iss +C If iss=1 (up), is=1 and is1=1 -> Description of the up/up block +C If iss=2 (down), is=2 and is1=2 -> Description of the dn/dn block + ELSE + is=iss-2 + is1=3-is +C If iss=3, is=1 (up) and is1=2 (down) -> Description of the up/dn block +C If iss=4, is=2 (down) and is1=1 (up) -> Description of the dn/up block + ENDIF +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + IF(.NOT.kp(ik,is1)%included) CYCLE + nbnd=kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1 + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top +C for the diagonal blocks, is=is1 ; thus nbtop and nbtop are the same for is and is1. +C for the off-diagonal blocks (calculated only when SO is considered), +C it was checked that nbtop(up)=nbtop(dn) and nbbot(up)=nbbot(dn) [in set_projections.f] +C thus nbtop and nbtop fit again for is and is1. +C +C Computation of the density matrix using the tetrahedron weights for the integration : +C ------------------------------------------------------------------------------------- + IF(tetr) THEN +C The field pr_orb%matn_rep is used to perform the computation (well defined for s-orbitals) + DO i=1,norm_radf(iorb)%n + ALLOCATE(mat(1,nbbot:nbtop)) + ALLOCATE(conj_mat(1,nbbot:nbtop)) + mat(1,nbbot:nbtop)= + & pr_orb(iorb,ik,is)%matn_rep(1,nbbot:nbtop,i)* + & SQRT(kp(ik,is)%tetrweight(nbbot:nbtop)) + conj_mat(1,nbbot:nbtop)=CONJG( + & pr_orb(iorb,ik,is1)%matn_rep(1,nbbot:nbtop,i))* + & SQRT(kp(ik,is1)%tetrweight(nbbot:nbtop)) +C mat = Theta(iorb,ik,is)*sqrt(tetrahedron-weight(ik,is)) +C conj_mat = conjugate[ Theta(iorb,ik,is1))*sqrt(tetrahedron-weight(ik,is1)) ] + DO ib = nbbot,nbtop + densmat(iss,iorb)%mat(1,1)= + = densmat(iss,iorb)%mat(1,1) + & +mat(1,ib)*conj_mat(1,ib) + ENDDO +C densmat = mat*transpose(conj_mat) which is a matrix of size 1 + DEALLOCATE(conj_mat,mat) + ENDDO +C The summation over the k-points is done with the do loop ; +C The summation over the |phi_j> basis is done with the do loop ; +C densmat(iss,iorb) is therefore the block "iss" of the density matrix for the orbital iorb. +C +C Computation of the density matrix using a simple point integration : +C -------------------------------------------------------------------- + ELSE + DO i=1,norm_radf(iorb)%n + DO ib = nbbot,nbtop + densmat(iss,iorb)%mat(1,1)= + = densmat(iss,iorb)%mat(1,1)+ + + pr_orb(iorb,ik,is)%matn_rep(1,ib,i)* + * CONJG(pr_orb(iorb,ik,is1)%matn_rep(1,ib,i))* + * kp(ik,is)%weight + ENDDO + ENDDO +C densmat = Theta(iorb,ik,is)*transpose(conjugate(Theta(iorb,ik,is1))) which is a matrix of size 1 +C The weight used is a geometric factor associated to k and does not depend on the variable is. +C That's why we merely multiply by the "weight" each term while summing over the k-points. + ENDIF + ENDDO ! End of the iss loop + ENDDO ! End of the ik loop +C +C ----------------------------------------------------------------------------------------------------- +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) : +C ----------------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C If this option is used, then ifSO=.TRUE. (because of the restriction in set_ang_trans.f) +C Moreover ifSP=.TRUE. (since ifSO => ifSP, in this version) +C As a result, we know that nb_bot(up)=nb_bot(dn) and nb_top(up)=nb_top(dn) +C +C The field mat of densmat must be resized. +C As the complete spinor rotation approach is used, only one matrix is necessary (with is=1). + DEALLOCATE(densmat(1,iorb)%mat) + ALLOCATE(densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1))) + densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1))=0.d0 + ALLOCATE(D(1:2*(2*l+1),1:2*(2*l+1))) +C +C Computation of the density matrix using the tetrahedron weights for the integration : +C ------------------------------------------------------------------------------------- + IF(tetr) THEN + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE + nbnd=kp(ik,1)%nb_top-kp(ik,1)%nb_bot+1 + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top +C A distinction between up and dn states is necessary in order to use the tetrahedron weight. +C As a result, we will transform the projectors back in spherical harmonics basis +C to perform the calculation and then put the resulting density matrix in the desired basis. +C +C Loop on the |phi_j> basis + DO i=1,norm_radf(iorb)%n + ALLOCATE(mat(1:2*(2*l+1),nbbot:nbtop)) + ALLOCATE(conj_mat(1:2*(2*l+1),nbbot:nbtop)) +C The representation of the projectors is put back in the spherical harmonics basis + mat(1:2*(2*l+1),nbbot:nbtop)=MATMUL( + & TRANSPOSE(CONJG(reptrans(l,isrt)% + & transmat(1:2*(2*l+1),1:2*(2*l+1)) )), + & pr_orb(iorb,ik,1)%matn_rep + & (1:2*(2*l+1),nbbot:nbtop,i) ) +C mat = inverse(reptrans)*pr_orb%mat_rep = *theta_{new_i} = theta_{lm} [temporarily] + conj_mat(1:2*(2*l+1),nbbot:nbtop)=MATMUL( + & TRANSPOSE(CONJG(reptrans(l,isrt)% + & transmat(1:2*(2*l+1),1:2*(2*l+1)) )), + & pr_orb(iorb,ik,1)%matn_rep + & (1:2*(2*l+1),nbbot:nbtop,i) ) +C conj_mat = inverse(reptrans)*pr_orb%mat_rep = *theta_{new_i} = theta_{lm} [temporarily] + DO m=1,2*l+1 + mat(m,nbbot:nbtop)=mat(m,nbbot:nbtop)* + & SQRT(kp(ik,1)%tetrweight(nbbot:nbtop)) +C The first (2*l+1) lines are associated to up states. Hence a multiplication by tetrweight(up) + mat((2*l+1)+m,nbbot:nbtop)= + = mat((2*l+1)+m,nbbot:nbtop)* + & SQRT(kp(ik,2)%tetrweight(nbbot:nbtop)) +C The last (2*l+1) lines are associated to dn states. Hence a multiplication by tetrweight(dn) +C mat = Theta(icrorb,ik,is)*sqrt(tetrahedron-weight(ik,is)) + conj_mat(m,nbbot:nbtop)=CONJG( + & conj_mat(m,nbbot:nbtop) )* + & SQRT(kp(ik,1)%tetrweight(nbbot:nbtop)) +C The first (2*l+1) lines are associated to up states. Hence a multiplication by tetrweight(up) + conj_mat((2*l+1)+m,nbbot:nbtop)= + & CONJG(conj_mat((2*l+1)+m,nbbot:nbtop))* + & SQRT(kp(ik,2)%tetrweight(nbbot:nbtop)) +C The last (2*l+1) lines are associated to dn states. Hence a multiplication by tetrweight(dn) +C conj_mat = conjugate[ Theta(icrorb,ik,is1))*sqrt(tetrahedron-weight(ik,is1)) ] + ENDDO + CALL zgemm('N','T',2*(2*l+1),2*(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,2*(2*l+1),conj_mat,2*(2*l+1), + & DCMPLX(0.D0,0.D0),D,2*(2*l+1)) + DEALLOCATE(conj_mat,mat) +C D = mat*transpose(conj_mat) is a matrix of size 2*(2*l+1)* 2*(2*l+1) +C + densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + & densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1)) + & +D(1:2*(2*l+1),1:2*(2*l+1)) + END DO ! End of the |phi_j> basis loop + END DO ! End of the ik loop +C The summation over the k-points is done ; +C The summation over the |phi_j> basis is done ; +C crdensmat(icrorb) is therefore the complete density matrix in spherical harmonic basis. +C +C The density matrix is then put into the desired basis, using reptrans(l,isrt)%transmat + densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)),densmat(1,iorb)%mat + & (1:2*(2*l+1),1:2*(2*l+1)) ) + densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(densmat(1,iorb)%mat + & (1:2*(2*l+1),1:2*(2*l+1)),TRANSPOSE( CONJG( + & reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1))))) +C densmat = (reptrans)*densmat_l*inverse(reptrans) +C or densmat = densmat_{lm} +C densmat(iorb) is now the complete density matrix in the desired basis. +C +C Computation of the density matrix using a simple point integration : +C -------------------------------------------------------------------- + ELSE +C No distinction between up and dn states is necessary because we use a +C geometric factor which depends only of the k-point. +C We can then use directly the projectors in the desired basis. + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE +C Loop on the |phi_j> basis + DO i=1,norm_radf(iorb)%n + nbnd=kp(ik,1)%nb_top-kp(ik,1)%nb_bot+1 + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top + ALLOCATE(mat(1:2*(2*l+1),nbbot:nbtop)) + mat(1:2*(2*l+1),nbbot:nbtop)= + = pr_orb(iorb,ik,1)%matn_rep + & (1:2*(2*l+1),nbbot:nbtop,i) + CALL zgemm('N','C',2*(2*l+1),2*(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,2*(2*l+1),mat, + & 2*(2*l+1),DCMPLX(0.D0,0.D0),D,2*(2*l+1)) + DEALLOCATE(mat) +C D = Theta(iorb,ik,is)*transpose(conjugate(Theta(iorb,ik,is))) is a matrix of size 2*(2*l+1) * 2*(2*l+1) + densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = densmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1)) + + +D(1:2*(2*l+1),1:2*(2*l+1))*kp(ik,1)%weight + END DO ! End of the |phi_j > basis loop + ENDDO ! End of the ik loop +C The summation over the k-points is done ; +C The summation over the |phi_j> basis is done ; +C The weight used is a geometric factor associated to k and does not depend on the variable is. +C That's why we merely multiply by the "weight" each term while summing over the k-points. + ENDIF + DEALLOCATE(D) +C +C ---------------------------------------------------------------------------------------------- +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) : +C ---------------------------------------------------------------------------------------------- + ELSE +C The field mat of densmat must be resized. +C nsp matrices of size (2*l+1) are necessary to represent the whole density matrix. + DO is=1,nsp + DEALLOCATE(densmat(is,iorb)%mat) + ALLOCATE(densmat(is,iorb)%mat(-l:l,-l:l)) + densmat(is,iorb)%mat(-l:l,-l:l)=0.d0 + ENDDO + ALLOCATE(D(-l:l,-l:l)) +C All the computations can be performed in the new basis (using the field pr_orb%matn_rep) + DO ik=1,nk + DO iss=1,nsp +C +C Determination of the block indices : +C ------------------------------------ + IF(iss.LE.2) THEN + is=iss + is1=iss +C If iss=1 (up), is=1 and is1=1 -> Description of the up/up block +C If iss=2 (down), is=2 and is1=2 -> Description of the dn/dn block + ELSE + is=iss-2 + is1=3-is +C If iss=3, is=1 (up) and is1=2 (down) -> Description of the up/dn block +C If iss=4, is=2 (down) and is1=1 (up) -> Description of the dn/up block + ENDIF +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + IF(.NOT.kp(ik,is1)%included) CYCLE + nbnd=kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1 + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top +C for the diagonal blocks, is=is1 ; thus nbtop and nbtop are the same for is and is1. +C for the off-diagonal blocks (calculated only when SO is considered), +C it was checked that nbtop(up)=nbtop(dn) and nbbot(up)=nbbot(dn) [in set_projections.f] +C thus nbtop and nbtop fit again for is and is1. +C +C Computation of the density matrix using the tetrahedron weights for the integration : +C ------------------------------------------------------------------------------------- + IF(tetr) THEN +C The representation of the projectors in the desired basis is used (field pr_orb%mat_rep) + DO i=1,norm_radf(iorb)%n + ALLOCATE(mat(-l:l,nbbot:nbtop)) + ALLOCATE(conj_mat(-l:l,nbbot:nbtop)) + DO m=-l,l + mat(m,nbbot:nbtop)=pr_orb(iorb,ik,is)%matn_rep + & (m,nbbot:nbtop,i)*SQRT(kp(ik,is)% + & tetrweight(nbbot:nbtop)) + conj_mat(m,nbbot:nbtop)=CONJG( + = pr_orb(iorb,ik,is1)%matn_rep(m,nbbot:nbtop,i)) + & *SQRT(kp(ik,is1)%tetrweight(nbbot:nbtop)) +C mat = Theta(iorb,ik,is)*sqrt(tetrahedron-weight(ik,is)) +C conj_mat = conjugate[ Theta(iorb,ik,is1))*sqrt(tetrahedron-weight(ik,is1)) ] + ENDDO + CALL zgemm('N','T',(2*l+1),(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,(2*l+1),conj_mat,(2*l+1), + & DCMPLX(0.D0,0.D0),D(-l:l,-l:l),(2*l+1)) + DEALLOCATE(conj_mat,mat) +C D = mat*transpose(conj_mat) is a matrix of size (2*l+1)*(2*l+1) + densmat(iss,iorb)%mat(-l:l,-l:l)= + = densmat(iss,iorb)%mat(-l:l,-l:l)+D(-l:l,-l:l) + ENDDO +C The summation over the |phi_j > basis is done. +C The summation over the k-points is done. +C densmat(iorb) is therefore the complete density matrix of the orbital iorb. +C +C Computation of the density matrix using a simple point integration : +C -------------------------------------------------------------------- + ELSE + DO i=1,norm_radf(iorb)%n + ALLOCATE(mat(-l:l,nbbot:nbtop)) + ALLOCATE(conj_mat(-l:l,nbbot:nbtop)) + mat(-l:l,nbbot:nbtop)= + = pr_orb(iorb,ik,is)%matn_rep(-l:l,nbbot:nbtop,i) + conj_mat(-l:l,nbbot:nbtop)= + = pr_orb(iorb,ik,is1)%matn_rep(-l:l,nbbot:nbtop,i) + CALL zgemm('N','C',(2*l+1),(2*l+1),nbnd, + & DCMPLX(1.D0,0.D0),mat,(2*l+1),conj_mat,(2*l+1), + & DCMPLX(0.D0,0.D0),D(-l:l,-l:l),(2*l+1)) + DEALLOCATE(mat,conj_mat) +C D = Theta(iorb,ik,is)*transpose(conjugate(Theta(iorb,ik,is))) is a matrix of size (2*l+1)*(2*l+1) + densmat(iss,iorb)%mat(-l:l,-l:l)= + = densmat(iss,iorb)%mat(-l:l,-l:l) + + +D(-l:l,-l:l)*kp(ik,is)%weight +C The weight used is a geometric factor asoociated to k and does not depend on the variable is. +C That's why we merely multiply by the "weight" each term while summing over the k-points and the |phi_j> basis. + ENDDO ! End of the |phi_j > basis loop + ENDIF + ENDDO ! End of the iss loop + ENDDO ! End of the ik loop + DEALLOCATE(D) +C + ENDIF ! End of the basis if-then-else +C + ENDDO ! End of the iorb loop +C +C +C =============================== +C Symmetrization to the full BZ : +C =============================== + CALL symmetrize_mat(densmat,orb,norb) +C +C +C ============================================================================ +C Application of the Rloc transformation to go back to the local coordinates : +C ============================================================================ + CALL rotdens_mat(densmat,orb,norb) +C +C +C ================================================================= +C Printing the density matrices and the charge in the output file : +C ================================================================= + IF(ifprnt) THEN + CALL printout(0) + WRITE(buf,'(a)') '-------------------------------------' + CALL printout(0) + WRITE(buf,'(a)') + & 'Density Matrices for all the States of the System : ' + CALL printout(0) +C The density matrices and charge are printed for all the included orbitals + DO iorb=1,norb + CALL printout(0) + isrt=orb(iorb)%sort + l= orb(iorb)%l +C Description of the correlated orbital + WRITE(buf,'(3(a,i3))') + & ' Sort = ',isrt,' Atom = ',orb(iorb)%atom, + & ' and Orbital l = ',l + CALL printout(0) + q=0d0 +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For a calculation spin-polarized with SO : + IF (nsp==4) THEN + WRITE(buf,'(2(2F12.6,2x))') + & densmat(1,iorb)%mat(1,1), + & densmat(3,iorb)%mat(1,1) + CALL printout(0) + WRITE(buf,'(2(2F12.6,2x))') + & densmat(4,iorb)%mat(1,1), + & densmat(2,iorb)%mat(1,1) + CALL printout(0) + q=q+densmat(1,iorb)%mat(1,1)+ + + densmat(2,iorb)%mat(1,1) +C For a calculation spin-polarized without SO : + ELSE IF (nsp==2) THEN + WRITE(buf,'(2(2F12.6,2x))') + & densmat(1,iorb)%mat(1,1),DCMPLX(0.D0,0.D0) + CALL printout(0) + WRITE(buf,'(2(2F12.6,2x))') + & DCMPLX(0.D0,0.D0),densmat(2,iorb)%mat(1,1) + CALL printout(0) + q=q+densmat(1,iorb)%mat(1,1)+ + + densmat(2,iorb)%mat(1,1) +C For a paramagnetic calculation without SO : + ELSE + WRITE(buf,'(2F12.6,2x)') densmat(1,iorb)%mat(1,1) + q=q+densmat(1,iorb)%mat(1,1) + CALL printout(0) + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO : + WRITE(buf,'(a,a)') 'Writing the matrix as : ', + & '[ block 1 | block 2 ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ block 3 | block 4 ]' + CALL printout(0) +C Printing the different blocks + ALLOCATE(D(1,1:2*l+1)) + WRITE(buf,'(a,i2,a)') ' # For the block 1 :' + CALL printout(0) + DO m=1,2*l+1 + D(1,1:2*l+1)=densmat(1,iorb)%mat(m,1:(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') ' # For the block 2 :' + CALL printout(0) + DO m=1,2*l+1 + D(1,1:2*l+1)= + & densmat(1,iorb)%mat(m,2*l+2:2*(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') ' # For the block 3 :' + CALL printout(0) + DO m=2*l+2,2*(2*l+1) + D(1,1:2*l+1)= + & densmat(1,iorb)%mat(m,1:(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') ' # For the block 4 :' + CALL printout(0) + DO m=2*l+2,2*(2*l+1) + D(1,1:2*l+1)= + & densmat(1,iorb)%mat(m,2*l+2:2*(2*l+1)) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + ENDDO + DEALLOCATE(D) + DO m1=1,2*(2*l+1) + q=q+densmat(1,iorb)%mat(m1,m1) + ENDDO +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF(nsp==4) THEN + WRITE(buf,'(a,a)') 'Writing the matrix as : ', + & '[ block up/up | block up/dn ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ block dn/up | block dn/dn ]' + CALL printout(0) + ELSEIF(nsp==2) THEN + WRITE(buf,'(a,a)') 'Writing the matrix as : ', + & '[ block up/up | 0 ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ 0 | block dn/dn ]' + CALL printout(0) + ENDIF + DO iss=1,nsp + IF(iss.LE.2) THEN + is=iss + is1=iss +C If iss=1 (up), is=1 and is1=1 -> Description of the up/up block +C If iss=2 (down), is=2 and is1=2 -> Description of the down/down block + IF (is==1) THEN + IF ( ifSP.or.ifSO ) THEN + WRITE(buf,'(a)') ' # For the Up/Up block :' + ENDIF + CALL printout(0) + ELSE + WRITE(buf,'(a)') ' # For the Down/Down block :' + CALL printout(0) + ENDIF + ELSE + is=iss-2 + is1=3-is +C If iss=3, is=1 (up) and is1=2 (down) -> Description of the up/down block +C If iss=4, is=2 (down) and is1=1 (up) -> Description of the down/up block + IF (is==1) THEN + WRITE(buf,'(a)') ' # For the Up/Down block :' + CALL printout(0) + ELSE + WRITE(buf,'(a)') ' # For the Down/Up block :' + CALL printout(0) + ENDIF + ENDIF + ALLOCATE(D(1,-l:l)) + DO m=-l,l + D(1,-l:l)=densmat(iss,iorb)%mat(m,-l:l) + WRITE(buf,'(7(2F12.6),x)') D(:,:) + CALL printout(0) + IF(is==is1) q=q+densmat(iss,iorb)%mat(m,m) + ENDDO + DEALLOCATE(D) + ENDDO + ENDIF +C Displaying the charge q of the orbital + CALL printout(0) + WRITE(buf,'(a,f10.5)')'The charge of the orbital is : ',q + CALL printout(0) + ENDDO + ENDIF +C +C ========================================================================== +C Printing the total charge in the output file (only if only_corr =.FALSE.): +C ========================================================================== + WRITE(buf,'(a,f11.5)')'TOTAL CHARGE = ',qtot + CALL printout(1) +C + ENDIF ! End of the .not.only_corr if-then-else + RETURN + END + + + + + + diff --git a/fortran/dmftproj/dmftproj.f b/fortran/dmftproj/dmftproj.f new file mode 100644 index 00000000..a9488709 --- /dev/null +++ b/fortran/dmftproj/dmftproj.f @@ -0,0 +1,764 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + PROGRAM dmftproj +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This prgm computes projections to a local (correlated) set of %% +C %% orbitals from the set of eigenfunctions obtained with Wien2k. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE almblm_data + USE common_data + USE file_names + USE prnt + USE symm + USE reps + IMPLICIT NONE +C + REAL(KIND=8) :: e_win, e_sum, elecn, qtot, qdum + REAL(KIND=8), DIMENSION(:,:), ALLOCATABLE :: Alm_sum, Qlm_sum + COMPLEX(KIND=8), DIMENSION(:,:,:,:), ALLOCATABLE :: occ_mat + COMPLEX(KIND=8), DIMENSION(:,:,:,:), ALLOCATABLE :: occ_mat_sym +C + COMPLEX(KIND=8) :: coff + COMPLEX(KIND=8),DIMENSION(-3:3,-3:3) :: tmpmat + INTEGER, DIMENSION(:,:), ALLOCATABLE :: lnreps + INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: correps + INTEGER :: isrt, ie, l, m, isym, jatom + INTEGER :: lm, ik, ilo, ib, iatom, imu + INTEGER :: idum, i1, i2 + INTEGER :: m1, m2, lm1, lm2 + INTEGER :: is, irep, nbrep + INTEGER :: iorb, icrorb, nmaxrep + INTEGER :: paramflag, lcorr + LOGICAL :: ifcorr + REAL(KIND=8) :: fdum, rtetr + REAL(KIND=8),PARAMETER :: Elarge=1d6 +C ================================ +C Processing of the command line : +C ================================ + CALL readcomline +C ==================================================== +C Initialization of the variable ns (number of spin) : +C ==================================================== +C If the computation uses spin-polarized input files, ns=2 + ns=1 + IF(ifSP) ns=2 +C =================================== +C Opening of the input/output files : +C =================================== + CALL openfiles +C ========================================= +C Reading of the input file case.indmftpr : +C ========================================= + READ(iuinp,*)nsort +C nsort = number of sorts of atom + ALLOCATE(nmult(0:nsort)) + nmult(0)=0 + READ(iuinp,*)nmult(1:nsort) +C nmult = multiplicity for each sort of atom, table from 1 to nsort + natom=SUM(nmult(1:nsort)) +C natom = total number of atoms in the unit cell + ALLOCATE(isort(natom)) + iatom=0 + DO isrt=1,nsort + DO imu=1,nmult(isrt) + iatom=iatom+1 + isort(iatom)=isrt + ENDDO + ENDDO +C isort = table of correspondance iatom -> isort (from 1 to natom) + READ(iuinp,*)lmax +C lmax = maximal orbital number l for all the atoms + IF(ifSO) THEN + nlm=(lmax+1)*(lmax+1)*2 + ELSE + nlm=(lmax+1)*(lmax+1) + ENDIF +C nlm = maximal number of matrix elements for an l-orbital +C only doubled when SO because of the up and down independent parts... + ALLOCATE(lsort(0:lmax,nsort)) + ALLOCATE(defbasis(nsort)) + ALLOCATE(lnreps(0:lmax,nsort)) + IF(.not.ifSO) THEN +C Spin is a good quantum number and ireps are considered in orbital space only. + ALLOCATE(correps(2*lmax+1,0:lmax,nsort)) + ELSE +C Spin is not a good quantum number anymore (possibility of basis which mixes up and dn states) +C the ireps are considered in spin+orbital space. + ALLOCATE(correps(2*(2*lmax+1),0:lmax,nsort)) + ENDIF + ALLOCATE(ifSOflag(nsort)) + DO isrt=1,nsort + READ(iuinp,*) defbasis(isrt)%typebasis + IF (defbasis(isrt)%typebasis(1:8)=='fromfile') THEN + READ(iuinp,*) defbasis(isrt)%sourcefile + ELSE + defbasis(isrt)%sourcefile = 'null' + ENDIF +C defbasis = table of correspondance isort -> "basistrans" element, table from 1 to nsort +C defbasis(isrt)%typebasis = "cubic", "complex" or "fromfile" +C defbasis(isrt)%sourcefile = the name of the file to read if typebasis="fromfile" + READ(iuinp,*)lsort(0:lmax,isrt) + READ(iuinp,*)lnreps(0:lmax,isrt) +C ifcorr is a flag who states if the atomic sort isrt has correlated orbitals. + ifcorr=.FALSE. + DO l=0,lmax + IF (lsort(l,isrt)==2) THEN + ifcorr=.TRUE. +C If lnreps(l,isrt)=1, the treatment is the same as a 0 value. +C because if the number of irep is 1, this irep will be the correlated one. +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the number of irep is not correct. +C ------------------------- +C + IF (ifSO) THEN +C With SO, the number of ireps must not exceed 2*(2*l+1). + IF(lnreps(l,isrt).gt.(2*(2*l+1))) THEN + WRITE(buf,'(a,a,i2,a,i2,a)')' The number of ireps ', + & 'considered for l=',l,' and isrt=',isrt, + & ' is not possible.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF + ELSE +C Without SO, the number of ireps must not exceed (2*l+1). + IF(lnreps(l,isrt).gt.(2*l+1)) THEN + WRITE(buf,'(a,a,i2,a,i2,a)')' The number of ireps ', + & 'considered for l=',l,' and isrt=',isrt, + & ' is not possible.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF + ENDIF +C --------------------------------------------------------------------------------------- +C +C The description of the different ireps is considered only if there are more than 1 irep. +C that is to say if lnreps(l,isrt)=2, 3,... + IF(lnreps(l,isrt)>0) THEN + READ(iuinp,'(14i1)') correps(1:lnreps(l,isrt),l,isrt) + ENDIF + ENDIF + ENDDO +C The ifSO_flag is read only if there is a correlated orbital for the sort isrt. + IF (ifcorr) THEN + READ(iuinp,'(i1)') ifSOflag(isrt) + ENDIF + ENDDO +C lsort = index for each orbital (0 : not include / 1 : include / 2 : correlated), table from 0 to lmax, from 1 to nsort +C lnreps = number of irreducible representations for each orbital, table from 0 to lmax, from 1 to nsort (temporary variables) +C correps = index for each irreducible representations of the correlated orbital, table from 1 to lnreps(l,isrt), from 0 to lmax, from 1 to nsort (temporary variable) +C ifSOflag = table of correspondance isort -> optionSO (1 or 0). Only used for isort with correlated orbitals + READ(iuinp,*) e_bot,e_top +C e_bot, e_top : lower and upper limits of the energy window +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the energy window is not well-defined. +C ------------------------- +C + IF(e_bot.gt.e_top) THEN + WRITE(buf,'(a,a)')' The energy window ', + & ' is ill-defined.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF +C --------------------------------------------------------------------------------------- +C +C ===================================================================== +C Writing in the output file case.outdmftpr the previous informations : +C ===================================================================== + WRITE(buf,'(a,a)')'Welcome in DMFTPROJ: ', + & 'PROJECTION TO LOCALIZED BASIS' + CALL printout(1) + WRITE(buf,'(a,a)')'This prgm will build', + & ' the Wannier projectors to the' + CALL printout(0) + WRITE(buf,'(a,a)')'localized orbitals of an atom', + & ' onto which DMFT will be applied.' + CALL printout(1) + WRITE(buf,'(a)')'You are performing a computation' + CALL printout(0) +C Spin orbit option + IF(ifSO) THEN + WRITE(buf,'(a)')'in which Spin-Orbit is included.' + ELSE + WRITE(buf,'(a)')'without Spin-Orbit.' + ENDIF + CALL printout(0) +C Spin polarized option + IF(ifSP) THEN + WRITE(buf,'(a)')'using Spin-Polarized Wien2k input files.' + ELSE + WRITE(buf,'(a)')'using Paramagnetic Wien2k input files.' + ENDIF + CALL printout(0) + IF (ifSO.AND.(.not.ifSP)) THEN + WRITE(buf,'(a,a)')'You must use Spin-Polarized input files', + & ' to perform Spin-Orbit computation, with this version.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C Printing nsort, nmult + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a,i3)')'Sorts of atoms = ',nsort + CALL printout(0) + WRITE(buf,'(a,50i2)')'Equivalent sites per each sort:', + & nmult(1:nsort) + CALL printout(1) +C + norb=0 + ncrorb=0 + ALLOCATE(notinclude(1:nsort)) + DO isrt=1,nsort + WRITE(buf,'(a)')'-------------------------------------' + CALL printout(0) + WRITE(buf,'(a,i2,a)')'For the sort ',isrt,' :' + CALL printout(0) + notinclude(isrt)=.TRUE. +C Printing the name of the included orbitals for each sort + DO l=0,lmax + IF(lsort(l,isrt).NE.0) THEN + WRITE(buf,'(a,i2,a)')'The orbital l=',l,' is included.' + CALL printout(0) + norb=norb+nmult(isrt) + notinclude(isrt)=.FALSE. + ENDIF + ENDDO +C The variable notinclude(isrt) is a boolean which precises whether the sort isrt +C is considered in the pbm. (whether there is at least one lsort(l,isrt) not 0.) + IF (notinclude(isrt)) THEN + WRITE(buf,'(a)')'No orbital is included.' + CALL printout(0) + CALL printout(0) + cycle +C If no orbital of isrt is included, they can't be correlated orbitals. + END IF + CALL printout(0) +C Determination of the total number of correlated orbitals for each sort + DO l=0,lmax + IF(lsort(l,isrt)==2) THEN + ncrorb=ncrorb+nmult(isrt) + ENDIF ! End of the lsort=2 if-then-else + ENDDO ! End of the l loop + ENDDO ! End of the isrt loop +C norb = total number of included orbitals in the system +C ncrorb = total number of correlated orbitals in the system +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if no orbital is included. +C ------------------------- +C + IF (norb==0) THEN + WRITE(buf,'(a,a)')'You must include at least one orbital.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C --------------------------------------------------------------------------------------- +C +C =========================================================================================== +C Initialization of the "orbital-type" tables orb and crorb, tables of size norb and ncrorb : +C =========================================================================================== + ALLOCATE(orb(norb),crorb(ncrorb)) + iorb=0 + icrorb=0 + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO l=0,lmax + IF(lsort(l,isrt).NE.0) THEN +C ------------------------------- +C For all the included orbitals : +C ------------------------------- + DO imu=1,nmult(isrt) + iatom=SUM(nmult(0:isrt-1))+imu + iorb=iorb+1 + orb(iorb)%atom=iatom +C the field orb%atom = number of the atom when classified in the order (isort,imult) + orb(iorb)%sort=isrt +C the field orb%sort = sort of the associated atom + orb(iorb)%l=l +C the field orb%l = the orbital number l + IF(imu==1) THEN + orb(iorb)%first=.TRUE. + ELSE + orb(iorb)%first=.FALSE. + ENDIF +C the field orb%first = boolean (if first_atom of the sort isort or not) + IF(lnreps(l,isrt).NE.0) THEN + orb(iorb)%ifsplit=.TRUE. + ELSE + orb(iorb)%ifsplit=.FALSE. + ENDIF +C the field orb%ifsplit = boolean (if ireps are used or not) + ENDDO +C + IF(lsort(l,isrt)==2) THEN +C --------------------------------- +C For all the correlated orbitals : +C --------------------------------- + DO imu=1,nmult(isrt) + iatom=SUM(nmult(0:isrt-1))+imu + icrorb=icrorb+1 + crorb(icrorb)%atom=iatom +C the field crorb%atom = number of the atom when classified in the order (isort,imult) + crorb(icrorb)%sort=isrt +C the field crorb%sort = sort of the associated atom + crorb(icrorb)%l=l +C the field crorb%l = the orbital number l + IF(imu==1) THEN + crorb(icrorb)%first=.TRUE. + ELSE + crorb(icrorb)%first=.FALSE. + ENDIF +C the field orb%first = boolean (if first_atom of the sort isort or not) + IF(lnreps(l,isrt).NE.0) THEN + crorb(icrorb)%ifsplit=.TRUE. + ALLOCATE(crorb(icrorb)%correp(lnreps(l,isrt))) + crorb(icrorb)%correp=.FALSE. + DO irep=1,lnreps(l,isrt) + IF(correps(irep,l,isrt)==1) + & crorb(icrorb)%correp(irep)=.TRUE. + ENDDO +C the field crorb%correp is defined only when crorb%ifsplit= true +C the field orb%correp = boolean table of size lnreps(l,isrt) : True if the ireps is correlated, False otherwise + ELSE + crorb(icrorb)%ifsplit=.FALSE. + ENDIF +C the field orb%ifsplit = boolean (if ireps are used or not) + IF (ifSOflag(isrt)==1) THEN + crorb(icrorb)%ifSOat=1 + ELSE + crorb(icrorb)%ifSOat=0 + ENDIF +C the field crorb%ifSOflag = boolean (if SO are used or not) + ENDDO + ENDIF ! End of the lsort=2 if-then-else + ENDIF ! End of the lsort>0 if-then-else + ENDDO ! End of the l loop + ENDDO ! End of the isrt loop +C +C Printing the size of the Energy window + CALL printout(0) + WRITE(buf,'(2(a,f10.5),a)') + & 'The Eigenstates are projected in an energy window from ', + & e_bot,' Ry to ',e_top,' Ry around the Fermi level.' + CALL printout(1) +C +C ======================================================================================= +C Reading of the transformation matrices from the complex to the required angular basis : +C ======================================================================================= + CALL set_ang_trans +C +C ====================================================================================== +C Comparing data about correlated ireps and the description of transformation matrices : +C ====================================================================================== +C + CALL printout(0) + CALL printout(0) + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a)')'Precisions about correlated orbitals.' + CALL printout(0) + CALL printout(0) + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + WRITE(buf,'(a)')'-------------------------------------' + CALL printout(0) + WRITE(buf,'(a,i2,a)')'For the sort ',isrt,' :' + CALL printout(0) + lcorr=0 + DO l=0,lmax +C Only correlated orbital l of isrt are considered here. + IF (lsort(l,isrt)==2) THEN + lcorr=lcorr+1 +C If the whole orbital is correlated (lnreps=0 in this case) + IF (lnreps(l,isrt)==0) THEN + WRITE(buf,'(a,i2,a)')'The whole orbital l=',l, + & ' is included as correlated.' + CALL printout(0) +C If only one particular irep of the orbital is correlated + ELSE +C +C For a computation without spin-orbit or a computation with SO and with a basis which mixes up and dn states. +C ------------------------------------------------------------------------------------------------------------ + IF ((.not.ifSO).OR. + & (ifSO.AND.(l.NE.0).AND.reptrans(l,isrt)%ifmixing)) + & THEN +C without SO, the case l=0 can not occur since lnreps(0,isrt)=0. +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the data about ireps are conflicting. +C ------------------------- +C + IF (lnreps(l,isrt).NE.reptrans(l,isrt)%nreps) THEN + WRITE(buf,'(a,a,i2,a)') + & 'The number of ireps considered ', + & 'for the orbital l= ', l ,' is wrong.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP +C --------------------------------------------------------------------------------------- +C +C Writing in the output file case.outdmftpr the irep considered as correlated. + ELSE + nbrep=0 + DO irep=1,lnreps(l,isrt) + IF (correps(irep,l,isrt)==1) THEN + WRITE(buf,'(a,i2,a,i2,a)') + & 'The irep ',irep,' of orbital l= ', l, + & ' is considered as correlated.' + CALL printout(0) + nbrep=nbrep+1 + ENDIF + ENDDO +C --------------------------------------------------------------------------------------- +C Printing a Warning if more than one irep for one value of l is considered. +C ------------------- +C + IF (nbrep.gt.1) THEN + CALL printout(0) + WRITE(buf,'(a,a)') 'WARNING : ', + & 'more than 1 irep is included as correlated.' + CALL printout(0) + WRITE(buf,'(a,a,a)') ' ', + & 'The calculation may not be correct ', + & 'in this case.' + CALL printout(1) + ENDIF + ENDIF ! End of the data-conflict if-then-else +C +C For a computation with spin-orbit with basis which doesn't mix up and dn states. +C -------------------------------------------------------------------------------- + ELSE + WRITE(buf,'(a,i2,a)')'The whole orbital l=',l, + & ' is included as correlated.' + CALL printout(0) + WRITE(buf,'(a,a)')'because this computation ', + & 'includes Spin-Orbit coupling.' + CALL printout(0) + ENDIF ! End of the ifSo if-then-else + ENDIF ! End of the lnreps=0 if-then-else + ENDIF ! End of the lsort=2 if-then-else +C In the case of no correlated orbitals are considered for the atomic sort isrt : + ENDDO ! End of the l loop + IF (lcorr==0) THEN + WRITE(buf,'(a,a)')'No orbital is included as correlated.' + CALL printout(0) + ENDIF ! End of the lcorr=0 if-then-else + ENDDO ! End of the isrt loop + CALL printout(0) + DEALLOCATE(lnreps,correps) +C lnreps and correps can not be used anymore... +C +C ================================== +C Setting of the symmetry matrices : +C ================================== + CALL setsym +C +C ========================================================================================= +C Reading of the Wien2k informations in the case.almblm file (generated by x lapw2 -almd) : +C ========================================================================================= +C + CALL printout(0) + CALL printout(0) + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + CALL printout(0) + WRITE(buf,'(a,a)')'Reading of the file ',almblm_file + CALL printout(0) +C Reading of the klist_band file if the computation if band oriented (option -band) + IF(ifBAND) CALL read_k_list + DO is=1,ns +C If the computation is spin-polarized, there are two differents file (up and down) + IF(is==2) THEN + CLOSE(iualmblm) + OPEN(iualmblm,file=almblm_file_sp2,status='old') + WRITE(buf,'(a,a)')'Reading of the file ',almblm_file_sp2 + CALL printout(0) + ENDIF +C ------------------------------------------------------------- +C Reading of the general informations in the case.almblm file : +C ------------------------------------------------------------- + READ(iualmblm,*)elecn + READ(iualmblm,*)nk + READ(iualmblm,*)nloat +C elecn = total number of semicore+valence electrons in the system +C nk = total number of k_points +C nloat = maximal number of LO (local orbitals in LAPW expansion) + IF(ifBAND) THEN + IF (is==1) READ(iuinp,*)eferm + READ(iualmblm,*) + ELSE + READ(iualmblm,*)eferm + ENDIF +C eferm = fermi level (if the computation is band-oriented, it is read in case.indmftpr) + IF(is==1) THEN + ALLOCATE(kp(nk,ns),u_dot_norm(0:lmax,nsort,ns)) + ALLOCATE(ovl_LO_u(nloat,0:lmax,nsort,ns)) + ALLOCATE(ovl_LO_udot(nloat,0:lmax,nsort,ns)) + ALLOCATE(nLO(0:lmax,nsort)) + ENDIF + nLO=0 + DO isrt=1,nsort +C Beginning of the loop on the sort of atoms (isort) + + DO l=0,lmax + READ(iualmblm,*)u_dot_norm(l,isrt,is) + READ(iualmblm,*)nLO(l,isrt) +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if nLO is more than 1. +C ------------------------- +C + IF (nLO(l,isrt) > 1) THEN + WRITE(buf,'(a,a)')'The current version of DMFTproj ', + & ' cannot be used with more than 1 LO orbital by atom. ' + CALL printout(0) + WRITE(buf,'(a,i2,a,i2)') + & ' This is not the case for the orbital l= ',l, + & ' of the atomic sort ',isrt + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF +C --------------------------------------------------------------------------------------- +C +C It is assumed in the following that nLO is 0 or 1. + DO ilo=1,nLO(l,isrt) + READ(iualmblm,*)ovl_LO_u(ilo,l,isrt,is), + & ovl_LO_udot(ilo,l,isrt,is) + ENDDO + ENDDO +C kp = table of "kp_data" elements. It ranges from 1 to nk and from 1 to ns. +C u_dot_norm(isort,l) = norm for the orbital +C nLO(isort,l) = number of LO (local orbitals) for each orbital of each sort (its value is assumed to be 0 or 1) +C ovl_LO_u(isort, l) = overlap element for the LO orbitals +C ovl_LO_udot(isort, l) = overlap element for the LO orbitals +C These informations are relative to the basis set for the atomic eigenstates (LAPW-APW expansion) +C +C -------------------------------------------------------------- +C For each kpoints and isrt, the "kp_data" elements are filled : +C -------------------------------------------------------------- + DO ik=1,nk + READ(iualmblm,'()') + READ(iualmblm,'()') + READ(iualmblm,*)idum,kp(ik,is)%nbmin,kp(ik,is)%nbmax +C idum = useless variable in case.almblm +C kp(ik,is)%nbmin = index of the lowest band +C kp(ik,is)%nbmzx = index of the uppest band + IF(.NOT.ALLOCATED(kp(ik,is)%Alm)) THEN + ALLOCATE(kp(ik,is)%eband(kp(ik,is) + & %nbmin:kp(ik,is)%nbmax)) + ALLOCATE(kp(ik,is)%Alm(nlm,natom, + & kp(ik,is)%nbmin:kp(ik,is)%nbmax)) + ALLOCATE(kp(ik,is)%Blm(nlm,natom, + & kp(ik,is)%nbmin:kp(ik,is)%nbmax)) + ALLOCATE(kp(ik,is)%Clm(nloat,nlm,natom, + & kp(ik,is)%nbmin:kp(ik,is)%nbmax)) + ALLOCATE(kp(ik,is)%tetrweight(kp(ik,is)%nbmin: + & kp(ik,is)%nbmax)) + ENDIF + DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax + READ(iualmblm,*)rtetr,kp(ik,is)%eband(ib) + kp(ik,is)%tetrweight(ib)=CMPLX(rtetr,0d0) + ENDDO +C rtetr = tetrahedron weights of the band ib at this kpoint +C the field kp(ik,is)%eband(ib) = eigenvalues of the ib band at this kpoint +C the field kp(ik,is)%tetrweight(ib) = the tetrahedron weights are set as complex number to avoid problems with SQRT(tetrweight) + kp(ik,is)%weight=REAL(kp(ik,is)%tetrweight + & (kp(ik,is)%nbmin)) +C the field kp(ik,is)%weight = value of the tetrahedron weight of the lowest band (fully occupied) at this kpoint -> "a geometric factor" + kp(ik,is)%eband=kp(ik,is)%eband-eferm +C the eigenvalues kp(ik,is)%eband are shifted with respect to the fermi level. +C +C Reading of the Alm, Blm and Clm coefficient + DO imu=1,nmult(isrt) + iatom=SUM(nmult(0:isrt-1))+imu + READ(iualmblm,'()') + READ(iualmblm,*)idum + DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax + lm=0 + DO l=0,lmax + DO m=-l,l + lm=lm+1 + READ(iualmblm,*)kp(ik,is)%Alm(lm,iatom,ib), + & kp(ik,is)%Blm(lm,iatom,ib) + DO ilo=1,nLO(l,isrt) + READ(iualmblm,*)kp(ik,is)%Clm(ilo,lm,iatom,ib) + ENDDO + ENDDO ! End of the m loop + ENDDO ! End of the l loop + ENDDO ! End of the ib loop + ENDDO ! End of the imu loop +C the field kp(ik,is)%Alm = coefficient A_(lm,ib,iatom)(ik,is) as defined in equation (2.34) of my thesis (equation (??) of the tutorial) +C the field kp(ik,is)%Blm = coefficient B_(lm,ib,iatom)(ik,is) as defined in equation (2.34) of my thesis (equation (??) of the tutorial) +C the field kp(ik,is)%Clm = coefficient C_(ilo,lm,ib,iatom)(ik,is) as defined in equation (2.34) of my thesis (equation (??) of the tutorial) +C Their explicit expression depends of the representation (LAPW or APW). They enable to compute the projectors. +C These values are given for all the orbitals (even those which are not included in the study) + ENDDO ! End of the loop on kp + ENDDO ! End of the loop on isort + ENDDO ! End of the loop on ns (spin) +C End of reading the case.almblm.file +C Printing in the file case.outdmftpr the fermi level (in Rydberg) + CALL printout(0) + WRITE(buf,'(a,f10.5,a)')'The value of the Fermi Energy is ', + & eferm,' Ry.' + CALL printout(0) + WRITE(buf,'(a,a)')'All the considered energies are now given ', + & 'with respect to this value. (E_Fermi is now 0 Ry)' + CALL printout(1) +C +C +C ============================================================== +C Computation of the density matrices up to the Fermi level Ef : +C ============================================================== +C + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a,a)')'Computation of the Occupancies ', + & 'and Density Matrices up to E_Fermi' + CALL printout(1) +C ---------------------------------------- +C Setting up the projections for all bands +C ---------------------------------------- + CALL set_projections(-Elarge,Elarge) + + +C Elarge is an energy variable equal to 1.d6 Rydberg (very large !!!) +C +C --------------------------------------------------------- +C Computation of the density matrices and the total charges +C --------------------------------------------------------- +C + IF(.NOT.ifBAND) CALL density(.TRUE.,.FALSE.,qdum,.TRUE.) +C For the integration, tetrahedron weights are used. +C The computation is performed for all the included orbitals +C and the density matrices are printed in the file case.outdmftpr +C qdum is the total charge density. (unused variable) +C +C The calculation of Wannier projectors is performed only if correlated orbitals are included. + IF(ncrorb.NE.0) THEN +C +C ===================================================================== +C Computation of the charge below the lower limit e_bot of the window : +C ===================================================================== +C + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a,a,f10.5,a)')'Computation of the total ', + & 'Charge below the lower limit of the energy window :', + & e_bot,' Ry' + CALL printout(1) +C +C ---------------------------------------- +C Setting up the projections for all bands +C ---------------------------------------- + CALL set_projections(-Elarge,e_bot) +C +C --------------------------------------------------------- +C Computation of the density matrices and the total charges +C --------------------------------------------------------- +C + IF(.NOT.ifBAND) CALL density(.FAlSE.,.FALSE.,qtot,.FALSE.) +C A simple point integration is used. +C The computation is performed for all the included orbitals. +C qtot is the total charge density below e_bot. +C Nothing will be printed in the file case.outdmftpr apart from the total charge qtot. +C +C +C ============================================================ +C Computation of the Wannier projectors in the energy window : +C ============================================================ +C + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a,a,a,f10.5,a,f10.5,a)')'Computation of the ', + & 'Occupancies and Density Matrices in the desired ', + & 'energy window [ ',e_bot,'; ',e_top,']' + CALL printout(1) +C +C ---------------------------------------- +C Setting up the projections for all bands +C ---------------------------------------- + CALL set_projections(e_bot,e_top) +C +C ------------------------------------------------------------------------------ +C Orthonormalization of the projectors for correlated orbitals P(icrorb,ik,is) : +C ------------------------------------------------------------------------------ + IF(ifSO) THEN +C In this case, up and dn states must be orthogonalized together +C because the spin is not a good quantum number anymore. + CALL orthogonal_wannier_SO + ELSE +C In this case, up and dn states can be orthogonalized separately + CALL orthogonal_wannier + ENDIF +C +C --------------------------------------------------------- +C Computation of the density matrices and the total charges +C --------------------------------------------------------- +C Tetrahedron weights are used, the computation are done for correlated orbitals only and are printed in the outputfile. + IF(.NOT.ifBAND) CALL density(.TRUE.,.TRUE.,qdum,.TRUE.) +C For the integration, tetrahedron weights are used. +C The computation is performed for the correlated orbitals only +C and the density matrices are printed in the file case.outdmftpr +C qdum is the total charge density in the energy window. (unused variable) +C +C +C Writing the output files for DMFT computations : +C ------------------------------------------------ + IF(.NOT.ifBAND) THEN + CALL outqmc(elecn,qtot) + ELSE + CALL outband + ENDIF + CALL outbwin + ENDIF +C End of the prgm + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) +C + END + + + + + + diff --git a/fortran/dmftproj/modules.f b/fortran/dmftproj/modules.f new file mode 100644 index 00000000..544193bd --- /dev/null +++ b/fortran/dmftproj/modules.f @@ -0,0 +1,410 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + +C-------------------- +C MODULE almblm_data +C-------------------- + MODULE almblm_data + INTEGER :: nk, nloat + INTEGER, DIMENSION(:,:), ALLOCATABLE :: nLO + REAL(KIND=8), DIMENSION(:,:,:), ALLOCATABLE :: u_dot_norm + REAL(KIND=8), DIMENSION(:,:,:,:), ALLOCATABLE :: ovl_LO_u + REAL(KIND=8), DIMENSION(:,:,:,:), ALLOCATABLE :: ovl_LO_udot + TYPE kp_data + LOGICAL :: included + INTEGER :: nb_bot, nb_top + INTEGER :: nbmin,nbmax + REAL(KIND=8) :: weight + COMPLEX(KIND=8), DIMENSION(:), ALLOCATABLE :: tetrweight + REAL(KIND=8),DIMENSION(:), ALLOCATABLE :: eband + COMPLEX(KIND=8),DIMENSION(:,:,:), ALLOCATABLE :: Alm, Blm + COMPLEX(KIND=8),DIMENSION(:,:,:,:), ALLOCATABLE :: Clm + ENDTYPE + TYPE(kp_data), DIMENSION(:,:), ALLOCATABLE :: kp + ENDMODULE almblm_data +C +C-------------- +C MODULE bands +C-------------- + MODULE bands + INTEGER :: nlab, nkband + TYPE label + CHARACTER(len=20) :: kname + INTEGER :: pos + ENDTYPE + TYPE(label), DIMENSION(:), ALLOCATABLE :: labels + ENDMODULE +C +C-------------------- +C MODULE common_data +C-------------------- + MODULE common_data +C 11/03/10 : Modification of the fullpath for myDMFTproj-2 +C CHARACTER(len=*), PARAMETER :: wien_path= +C & '/workpmc/martins/DMFTprojectors/newDMFTproj' + CHARACTER(len=250) :: wien_path + INTEGER :: natom, nsort, lmax, nlm, ns, nsp + INTEGER, DIMENSION(:), ALLOCATABLE :: isort + INTEGER, DIMENSION(:), ALLOCATABLE :: nmult + INTEGER, DIMENSION(:,:), ALLOCATABLE :: lsort + INTEGER, DIMENSION(:), ALLOCATABLE :: ifSOflag + INTEGER, DIMENSION(:), ALLOCATABLE :: timeflag + LOGICAL :: ifSO, ifSP, ifBAND + LOGICAL, DIMENSION(:), ALLOCATABLE :: notinclude + REAL(KIND=8) :: eferm + REAL(KIND=8) :: e_bot, e_top + REAL(KIND=8), PARAMETER :: PI=3.1415926535898d0 +C New type structure basistrans + TYPE deftrans + CHARACTER(len=8) :: typebasis +C The size of typebasis is limited to 8 characters ! + CHARACTER(len=25) :: sourcefile +C The size of sourcefile is limited to 25 characters ! + ENDTYPE + TYPE(deftrans), DIMENSION(:), ALLOCATABLE :: defbasis +C Type structure orbital + TYPE orbital + INTEGER :: atom + INTEGER :: sort + INTEGER :: l + LOGICAL :: first + LOGICAL :: ifsplit + INTEGER :: ifSOat + LOGICAL,DIMENSION(:), ALLOCATABLE :: correp + ENDTYPE + TYPE(orbital), DIMENSION(:), ALLOCATABLE :: orb, crorb + INTEGER :: norb, ncrorb + ENDMODULE common_data +C +C------------------ +C MODULE factorial +C------------------ + MODULE factorial + REAL(KIND=8), DIMENSION(:), ALLOCATABLE :: fac + INTEGER :: nfctrl + CONTAINS + SUBROUTINE setfact(n) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets the factorial array %% +C %% FAC(I+1) = I! for I=0,...,N-1 %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + IMPLICIT NONE + INTEGER :: n, i +C + nfctrl=n + ALLOCATE(fac(nfctrl)) +C I! = FAC(I+1) + fac(1)=1.0d00 + DO i=1,nfctrl-1 + fac(i+1)=i*fac(i) + ENDDO + RETURN + END SUBROUTINE setfact + END MODULE factorial +C +C------------------- +C MODULE file_names +C------------------- + MODULE file_names + INTEGER :: iudef, iuinp, iusym, iualmblm, iumatfile, iuradwf + INTEGER :: iuklist + INTEGER :: ouproj, ouprn, ouctqmc, oupartial,ousymqmc, ousympar + INTEGER :: ouband, oubwinup, oubwindn, oubwin + INTEGER :: outw2kpath + CHARACTER(len=25) :: jobname + CHARACTER(len=35) :: inp_file, sym_file, almblm_file + CHARACTER(len=35) :: almblm_file_sp2 + CHARACTER(len=35) :: radwf_file, radwf_file_sp2 + CHARACTER(len=35) :: prn_file, ctqmc_file, partial_file + CHARACTER(len=35) :: klist_file + CHARACTER(len=35) :: symqmc_file, sympar_file, outband_file + CHARACTER(len=35) :: oubwin_file, oubwinup_file, oubwindn_file + CHARACTER(len=8), PARAMETER :: inp_ext='indmftpr' + CHARACTER(len=7), PARAMETER :: sym_ext='dmftsym' + CHARACTER(len=6), PARAMETER :: almblm_ext='almblm' + CHARACTER(len=8), PARAMETER :: almblmup_ext='almblmup' + CHARACTER(len=8), PARAMETER :: almblmdn_ext='almblmdn' + CHARACTER(len=9), PARAMETER :: prn_ext='outdmftpr' + CHARACTER(len=8), PARAMETER :: ctqmc_ext='ctqmcout' + CHARACTER(len=7), PARAMETER :: partial_ext='parproj' + CHARACTER(len=6), PARAMETER :: symqmc_ext='symqmc' + CHARACTER(len=6), PARAMETER :: sympar_ext='sympar' + CHARACTER(len=7), PARAMETER :: radwfup_ext='radwfup' + CHARACTER(len=7), PARAMETER :: radwfdn_ext='radwfdn' + CHARACTER(len=10), PARAMETER :: klist_ext='klist_band' + CHARACTER(len=7), PARAMETER :: outband_ext='outband' + CHARACTER(len=6), PARAMETER :: oubwin_ext='oubwin' + CHARACTER(len=8), PARAMETER :: oubwinup_ext='oubwinup' + CHARACTER(len=8), PARAMETER :: oubwindn_ext='oubwindn' + CONTAINS + SUBROUTINE set_file_name(filename,exten) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets the file name %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + IMPLICIT NONE + CHARACTER(len=*) :: filename, exten + INTEGER :: i1, i2, i + i1=LEN_TRIM(jobname) + i2=LEN(exten) + i=i1+i2+1 + IF(LEN(filename) < i) THEN + WRITE(*,'(i3,3a)') + & i,' characters required for the $case.',exten, + & ' filename, too long' + STOP + ENDIF + filename=' ' + filename(1:i)=jobname(1:i1)//'.'//exten(1:i2) + END SUBROUTINE set_file_name +C + SUBROUTINE openfiles +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine opens the input and output units for dmftproj %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data, ONLY: ifSP, ifSO, ifBAND, wien_path + IMPLICIT NONE + CHARACTER(len=120) :: buf + INTEGER :: i1, i2 +C initialize input/output channels + CALL setchannels +C Get working directory name: + CALL system('pwd > dir_name.tmp') + OPEN(outw2kpath,file='dir_name.tmp',status='old') + READ(outw2kpath,'(a)')buf + CLOSE(outw2kpath,status='delete') + i1=INDEX(buf,'/',.TRUE.) + i2=LEN_TRIM(buf) + jobname(1:i2-i1)=buf(i1+1:i2) + jobname(i2-i1+1:)=' ' +C Construct file names + CALL set_file_name(inp_file,inp_ext) + CALL set_file_name(sym_file,sym_ext) + IF(.NOT.ifSP) THEN + CALL set_file_name(almblm_file,almblm_ext) + ELSE + CALL set_file_name(almblm_file,almblmup_ext) + CALL set_file_name(almblm_file_sp2,almblmdn_ext) + ENDIF + CALL set_file_name(prn_file,prn_ext) + CALL set_file_name(ctqmc_file,ctqmc_ext) + CALL set_file_name(partial_file,partial_ext) + CALL set_file_name(symqmc_file,symqmc_ext) + CALL set_file_name(sympar_file,sympar_ext) + IF(ifSP.AND.ifSO) THEN + CALL set_file_name(radwf_file,radwfup_ext) + CALL set_file_name(radwf_file_sp2,radwfdn_ext) + ENDIF + IF(ifBAND) THEN + CALL set_file_name(klist_file,klist_ext) + CALL set_file_name(outband_file,outband_ext) + ENDIF + IF(ifSP) THEN + CALL set_file_name(oubwinup_file,oubwinup_ext) + CALL set_file_name(oubwindn_file,oubwindn_ext) + ELSE + CALL set_file_name(oubwin_file,oubwin_ext) + ENDIF +C Open units + OPEN(iuinp,file=inp_file,status='old') + OPEN(iusym,file=sym_file,status='old') + OPEN(iualmblm,file=almblm_file,status='old') + OPEN(ouprn,file=prn_file) + OPEN(ouctqmc,file=ctqmc_file) + OPEN(oupartial,file=partial_file) + OPEN(ousymqmc,file=symqmc_file) + OPEN(ousympar,file=sympar_file) + IF(ifBAND) THEN + OPEN(iuklist,file=klist_file,status='old') + OPEN(ouband,file=outband_file) + ENDIF + IF(ifSP) THEN + OPEN(oubwinup,file=oubwinup_file) + OPEN(oubwindn,file=oubwindn_file) + ELSE + OPEN(oubwin,file=oubwin_file) + ENDIF +C +C Set path to Wien2k + CALL system('echo $WIENROOT > path_wienroot.tmp') + OPEN(outw2kpath,file='path_wienroot.tmp',status='old') + READ(outw2kpath,'(a)')wien_path + CLOSE(outw2kpath,status='delete') +C + RETURN + END SUBROUTINE +C + SUBROUTINE setchannels +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine opens the input and output channels %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data, ONLY: ifSP + IMPLICIT NONE +C Channels +C input + iudef=5 ! def-file + iuinp=7 ! input data + iusym=8 ! symmetries + iualmblm=9 ! almblm matrices from Wien + iumatfile=15 !transformation matrices between different angular basises + iuradwf=16 !radial mesh and wave functions + iuklist=20 !bands +C output + ouprn=10 ! print-out file + ouproj=11 ! projection matrices and other data for DMFT run + ouctqmc=12 ! output for ctqmc + oupartial=13 ! output for partial charges projectors for ctqmc + ousymqmc=14 ! output for permutations and rotation matrices + ousympar=19 ! output for permutations and rotation matrices + ! for partial charges analisis + ouband=21 ! bands + IF(ifSP) THEN + oubwinup=22 ! included bands information for lapw2(up) + oubwindn=23 ! included bands information for lapw2(dn) + ELSE + oubwin=22 ! included bands information for lapw2 + ENDIF +C + RETURN + END SUBROUTINE +C +C + ENDMODULE file_names +C + MODULE prnt + CHARACTER(len=250) :: buf + CONTAINS + SUBROUTINE printout(newline) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine prints the string in buf to the screen %% +C %% and to the output file and renitializes buf %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE file_names + IMPLICIT NONE + INTEGER :: newline, i + i=LEN_TRIM(buf) + WRITE(ouprn,'(a)')buf(1:i) + WRITE(*,'(a)')buf(1:i) + buf=' ' + IF(newline==1) THEN + WRITE(ouprn,'(/)') + WRITE(*,'(/)') + ENDIF + RETURN + END subroutine + ENDMODULE prnt +C +C-------------------- +C MODULE projections +C-------------------- + MODULE projections + TYPE proj_mat + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: mat + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: mat_rep + ENDTYPE + TYPE(proj_mat), DIMENSION(:,:,:), ALLOCATABLE :: pr_crorb +C + TYPE proj_mat_n + COMPLEX(KIND=8), DIMENSION(:,:,:), ALLOCATABLE :: matn + COMPLEX(KIND=8), DIMENSION(:,:,:), ALLOCATABLE :: matn_rep + ENDTYPE + TYPE(proj_mat_n), DIMENSION(:,:,:), ALLOCATABLE :: pr_orb +C + TYPE ortfunc + INTEGER :: n + REAL(KIND=8), DIMENSION(:,:,:), ALLOCATABLE :: s12 + ENDTYPE + TYPE(ortfunc), DIMENSION(:), ALLOCATABLE :: norm_radf + ENDMODULE projections +C +C------------- +C MODULE reps +C------------- + MODULE reps + TYPE ang_bas + INTEGER :: nreps + INTEGER, DIMENSION(:), ALLOCATABLE :: dreps + LOGICAL :: ifmixing + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: transmat + ENDTYPE + TYPE(ang_bas), DIMENSION(:,:), ALLOCATABLE :: reptrans + ENDMODULE +C +C------------- +C MODULE symm +C------------- + MODULE symm + TYPE matrix + COMPLEX(KIND=8),DIMENSION(:,:),ALLOCATABLE :: mat + ENDTYPE + TYPE symop + LOGICAL :: timeinv + INTEGER, DIMENSION(:), ALLOCATABLE :: perm + INTEGER :: iprop + REAL(KIND=8) :: a, b, g + REAL(KIND=8) :: phase + REAL(KIND=8) :: krotm(3,3) + COMPLEX(KIND=8),DIMENSION(:,:,:),ALLOCATABLE ::rotl + TYPE(matrix),DIMENSION(:,:),ALLOCATABLE ::rotrep + ENDTYPE + TYPE symoploc + LOGICAL :: timeinv + INTEGER :: iprop + INTEGER :: srotnum + REAL(KIND=8) :: a, b, g + REAL(KIND=8) :: phase + REAL(KIND=8) :: krotm(3,3) + COMPLEX(KIND=8),DIMENSION(:,:,:),ALLOCATABLE ::rotl + TYPE(matrix),DIMENSION(:),ALLOCATABLE ::rotrep + ENDTYPE + INTEGER :: nsym + INTEGER :: lsym, nlmsym + TYPE(symop), DIMENSION(:), ALLOCATABLE :: srot + TYPE(symoploc), DIMENSION(:), ALLOCATABLE :: rotloc + TYPE(matrix), DIMENSION(:,:), ALLOCATABLE :: densmat + TYPE(matrix), DIMENSION(:,:), ALLOCATABLE :: crdensmat + END MODULE symm + diff --git a/fortran/dmftproj/orthogonal.f b/fortran/dmftproj/orthogonal.f new file mode 100644 index 00000000..7d248586 --- /dev/null +++ b/fortran/dmftproj/orthogonal.f @@ -0,0 +1,225 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE orthogonal_h(s1,ndim,inv) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine computes : %% +C %% - if inv = .FALSE. the square root of the Hermitian matrix s1 %% +C %% - if inv = .TRUE. the inverse of the square root of the %% +C %% Hermitian matrix s1 %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE prnt + IMPLICIT NONE + INTEGER :: ndim, INFO, lm, lm1 + COMPLEX(KIND=8), DIMENSION(ndim) :: WORK + COMPLEX(KIND=8), DIMENSION(ndim,ndim) :: s1 + INTEGER, DIMENSION(ndim,ndim) :: IPIV + LOGICAL :: inv +C +C Calculation of S1^(1/2) or S1^(-1/2): +C ------------------------------------- + CALL sqrtm(s1,ndim,inv) +C The resulting matrix is stored in s1. + RETURN + END + + SUBROUTINE orthogonal_r(s2,ndim,inv) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine computes : %% +C %% - if inv = .FALSE. the square root of s1 %% +C %% - if inv = .TRUE. the inverse of the square root of s2 %% +C %% where s2 is a real symmetric matrix. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE prnt + IMPLICIT NONE + INTEGER :: ndim, INFO, lm, lm1 + COMPLEX(KIND=8), DIMENSION(ndim) :: WORK + COMPLEX(KIND=8), DIMENSION(ndim,ndim) :: s1 + REAL(KIND=8), DIMENSION(ndim,ndim) :: s2 + INTEGER, DIMENSION(ndim,ndim) :: IPIV + LOGICAL :: inv +C +C Calculation of S2^(1/2) or S2^(-1/2): +C ------------------------------------- + s1=s2 + CALL sqrtm(s1,ndim,inv) + s2=REAL(s1) +C The resulting matrix is stored in s2. + RETURN + END + + + SUBROUTINE sqrtm(cmat,m,inv) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine calculates the square root of a positively %% +C %% defined Hermitian matrix A=cmat using the decomposition %% +C %% A=Z*D*Z^H %% +C %% where D is a diagonal matrix of eigenvalues of A, %% +C %% Z is matrix of orthonormal eigenvectors of A, %% +C %% Z^H is its Hermitian conjugate. %% +C %% Then A^(1/2)=Z*D^(1/2)*Z^H. %% +C %% Correction: the matrix A is allowed to be negatively defined. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + IMPLICIT NONE + INTEGER :: m + COMPLEX(KIND=8), DIMENSION(m,m):: cmat, D, D1 + LOGICAL :: inv +C Calculation of Z*D^(1/2): +C ------------------------- + CALL sqrt_eigenvec(cmat,D1,m,inv) + WRITE(95,*) cmat + WRITE(95,*) ' ' + WRITE(95,*) D1 + WRITE(95,*) ' ' +C Calculation of A^(1/2)=Z*D^(1/2)*Z^H: +C ------------------------------------- + D=CONJG(cmat) + call ZGEMM('N','T',m,m,m,DCMPLX(1.D0,0.D0),D1, + & m,D,m,DCMPLX(0.D0,0.D0),cmat,m) +C The resulting matrix is stored in cmat. + RETURN + END + + + SUBROUTINE sqrt_eigenvec(cmat,D1,m,inv) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine computes : %% +C %% - if inv = .FALSE. Z*D^(1/2) %% +C %% - if inv = .TRUE. Z*D^(-1/2) %% +C %% where Z is a matrix of orthonormal eigenvectors of cmat and %% +C %% D is the diagonal matrix of cmat's eigenvalues. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE prnt + IMPLICIT NONE + LOGICAL :: inv, ifwrite + INTEGER :: m, INFO, i, j + INTEGER, PARAMETER :: nwork=40 +C + COMPLEX(KIND=8), allocatable, DIMENSION(:) :: WORK + COMPLEX(KIND=8), DIMENSION(m,m) :: cmat, D1 + REAL(KIND=8), DIMENSION(m) :: W + COMPLEX(KIND=8), DIMENSION(m) :: W_comp + REAL(KIND=8), allocatable, DIMENSION(:) :: RWORK +C +C Finding the eigenvalues and the eigenvectors of cmat : +C ------------------------------------------------------ + ALLOCATE(rwork(3*m-2)) + ALLOCATE(work(2*m-1)) + CALL ZHEEV('V', 'U', m, cmat, m, W, WORK,2*m-1,RWORK,INFO) + IF (info.ne.0) THEN + WRITE(buf,'(a)') + & 'The subroutine zheev ends with info = ',info + CALL printout(0) + WRITE(buf,'(a)')'In sqrt_eigenvec, a pbm occurs in zheev.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C W contains the eigenvalues of cmat. + W_comp=CMPLX(W,0d0) +C +C Checking of the validity of the computation : +C --------------------------------------------- + ifwrite=.FALSE. + DO j=1,m +C The warning is written only once in the file case.outdmftpr + IF (ifwrite) EXIT +C Checking if the eigenvalues are not negative. + IF (W(j).lt.0.d0) THEN + WRITE(buf,'(a,i2,a,a)') + & 'WARNING : An eigenvalue (',j,') of the ', + & 'overlap matrix is negative.' + CALL printout(0) + WRITE(buf,'(a,a)')' The result ', + & 'of the calculation may thus be wrong.' + CALL printout(1) + ifwrite=.TRUE. + ENDIF + IF (ABS(W(j)).lt.1.d-12) THEN + WRITE(buf,'(a,i2,a,a)') + & 'WARNING : An eigenvalue (',j,') of the ', + & 'overlap matrix is almost zero.' + CALL printout(0) + WRITE(buf,'(a,a)')' The result ', + & 'of the calculation may thus be wrong.' + CALL printout(1) + ifwrite=.TRUE. + ENDIF + ENDDO +C +C Calculation of Z*D^(1/2) : +C -------------------------- +C The result is stored in D1. + IF(.NOT.inv) THEN + DO i=1,m + DO j=1,m + D1(i,j)=cmat(i,j)*SQRT(W_comp(j)) + ENDDO + ENDDO + ELSE +C Calculation of Z*D^(-1/2) : +C --------------------------- +C The result is stored in D1. + DO i=1,m + DO j=1,m + IF (ABS(W(j))==0.d0) THEN + WRITE(buf,'(a,i2,a)') + & 'An eigenvalue (',j,') of the ', + & 'overlap matrix has the value 0.' + CALL printout(0) + WRITE(buf,'(a)') + & 'The calculation can not be performed further.' + CALL printout(0) + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF + D1(i,j)=cmat(i,j)/SQRT(W_comp(j)) + ENDDO + ENDDO + ENDIF +C The resulting matrix is stored in D1 and cmat is now Z. + RETURN + END + diff --git a/fortran/dmftproj/orthogonal_wannier.f b/fortran/dmftproj/orthogonal_wannier.f new file mode 100644 index 00000000..171c7541 --- /dev/null +++ b/fortran/dmftproj/orthogonal_wannier.f @@ -0,0 +1,593 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE orthogonal_wannier +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine orthonormalizes the Wannier-like functions %% +C %% obtained with the projectors P(icrorb,ik,is), in order to %% +C %% get a set of "true" Wannier orbitals. %% +C %% %% +C %% Only the correlated orbitals are treated here. %% +C %% %% +C %% THIS VERSION CAN NOT BE USED WITH SPIN-ORBIT %% +C %% (since the calculation is made independently for up/dn states) %% +C %% THIS VERSION CAN BE USED WITH SPIN-POLARIZED INPUT FILES. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE almblm_data + USE common_data + USE prnt + USE projections + USE reps + IMPLICIT NONE + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: Dmat, D_orth, D + INTEGER :: is, ik, l, nbnd, ndim, isrt, nbbot, nbtop + INTEGER :: icrorb, ind1, ind2, ib, iatom + INTEGER :: m1, m2, irep +C + WRITE(buf,'(a)')'Orthonormalization of the projectors...' + CALL printout(0) + CALL printout(0) +C + IF(ncrorb==0) RETURN +C +C ===================================== +C Creation of the overlap matrix Dmat : +C ===================================== +C +C ----------------------------------------------------------- +C Determination of the dimension ndim of the overlap matrix : +C ----------------------------------------------------------- + ndim=0 +C Loop on the correlated orbitals + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C Since this subroutine is used only in the case without SO, +C the correlated ireps can be considered if there are any. (ifsplit=.TRUE.) + IF(crorb(icrorb)%ifsplit) THEN +C the value of l can not be 0 here, because ifsplit is necessary .FALSE. +C for s-orbital (restriction in dmftproj.f) + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) + & ndim=ndim+reptrans(l,isrt)%dreps(irep) +C The dimension of the irep is added to ndim. + ENDDO + ELSE +C If no particular irep is considered (ifsplit=.FALSE.), +C The whole matrix of the representation is considered. + ndim=ndim+2*l+1 + ENDIF + ENDDO +C ------------------ +C Creation of Dmat : +C ------------------ + ALLOCATE(Dmat(1:ndim,1:ndim)) +C +C ===================================================================== +C Computation of the orthonormalized Wannier functions and projectors : +C ===================================================================== +C The computation is performed for each k_point and each spin-value independently +C because they are good quantum numbers. + DO ik=1,nk + DO is=1,ns +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + nbnd=kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1 + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top + ALLOCATE(D(1:ndim,1:nbnd)) +C +C -------------------------------- +C Initialization of the D matrix : +C -------------------------------- +C This D matrix of size ndim*nbnd is the complete "projector matrix" +C which enables to go from the Wannier-like basis |u_orb> to the Bloch states |ik,ib>. + ind1=0 + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C If l=0, there only possible irep is the whole matrix itself. + IF (l==0) THEN + D(ind1+1,1:nbnd)=pr_crorb(icrorb,ik,is)% + & mat_rep(1,nbbot:nbtop) + ind1=ind1+1 + ELSE +C the projectors of the correlated ireps are considered if there are any. (ifsplit=.TRUE.) + IF(crorb(icrorb)%ifsplit) THEN +C the value of l can not be 0 here, because ifsplit is necessary .FALSE. +C for s-orbital (restriction in dmftproj.f) + m1=-l-1 + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + m2=m1+reptrans(l,isrt)%dreps(irep) + ind2=ind1+reptrans(l,isrt)%dreps(irep) +C Since there is no SO, prcrorb%matrep is of size 2*l+1, from -l to l +C (the basis which mix up/dn states are not possible here.) +C The states range from m1+1 to m2 in the irep. +C The corresponding projector is stored from the line (ind1+1) to the line ind2, in the D matrix. + D(ind1+1:ind2,1:nbnd)=pr_crorb(icrorb,ik,is)% + & mat_rep(m1+1:m2,nbbot:nbtop) + ind1=ind2 + ENDIF + m1=m1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C The projectors of the whole correlated representation is considered. (ifsplit=.FALSE.) + ind2=ind1+2*l+1 +C Since there is no SO, prcrorb%matrep is of size 2*l+1, from -l to l. +C (the basis which mix up/dn states are not possible here.) +C The corresponding projection matrix is stored from the line (ind1+1) to the line ind2, in the D matrix. + D(ind1+1:ind2,1:nbnd)=pr_crorb(icrorb,ik,is)% + & mat_rep(-l:l,nbbot:nbtop) + ind1=ind2 + ENDIF ! End of the ifsplit if-then-else + ENDIF ! End of the l=0 if-then-else + ENDDO ! End of the icrorb loop +C +C ---------------------------------------- +C Computation of the overlap matrix Dmat : +C ---------------------------------------- +C The overlap matrix is stored in Dmat = D*transpose(conjugate(D)) + CALL ZGEMM('N','C',ndim,ndim,nbnd,DCMPLX(1.D0,0.D0), + & D,ndim,D,ndim,DCMPLX(0.D0,0.D0),Dmat,ndim) +C +C ------------------------------------------- +C Computation of the matrix S = Dmat^{-1/2} : +C ------------------------------------------- + CALL orthogonal_h(Dmat,ndim,.TRUE.) +C This matrix is stored in Dmat. +C +C ----------------------------------------------- +C Computation of the orthonormalized projectors : +C ----------------------------------------------- +C The calculation performed is the following : P=O^(-1/2)*P_tilde. +C Its value is stored in the matrix D_orth (of size ndim*nbnd) + + ALLOCATE(D_orth(1:ndim,1:nbnd)) + CALL ZGEMM('N','N',ndim,nbnd,ndim,DCMPLX(1.D0,0.D0), + & Dmat,ndim,D,ndim,DCMPLX(0.D0,0.D0),D_orth,ndim) + DEALLOCATE(D) +C +C -------------------------------------------------------------------------------- +C Storing the value of the orthonormalized projectors in the pr_crorb structures : +C -------------------------------------------------------------------------------- + ind1=0 + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C If l=0, there only possible irep is the whole matrix itself. + IF (l==0) THEN + pr_crorb(icrorb,ik,is)%mat_rep + & (1,nbbot:nbtop)=D_orth(ind1+1,1:nbnd) + ind1=ind1+1 + ELSE +C the projectors of the correlated ireps are considered if there are any. (ifsplit=.TRUE.) + IF(crorb(icrorb)%ifsplit) THEN +C the value of l can not be 0 here, because ifsplit is necessary .FALSE. +C for s-orbital (restriction in dmftproj.f) + m1=-l-1 + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + m2=m1+reptrans(l,isrt)%dreps(irep) + ind2=ind1+reptrans(l,isrt)%dreps(irep) +C prcrorb%matrep is of size 2*l+1, from -l to l (the basis which mix up/dn states are not possible here.) +C In the D_orth matrix, the corresponding part of the projection matrix ranges from the line (ind1+1) to the line ind2. +C The projector associated to the ireps is stored in the prcrorb%matrep from m1+1 to m2. + pr_crorb(icrorb,ik,is)% + & mat_rep(m1+1:m2,nbbot:nbtop)= + & D_orth(ind1+1:ind2,1:nbnd) + ind1=ind2 + ENDIF + m1=m1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C The projectors of the whole correlated representation is considered. (ifsplit=.FALSE.) + ind2=ind1+2*l+1 +C Since there is no SO, prcrorb%matrep is of size 2*l+1, from -l to l. +C (the basis which mix up/dn states are not possible here.) +C In the D_orth matrix, the projection matrix ranges from the line (ind1+1) to the line ind2. +C The projector is stored in the pr_crorb%matrep (from -l to l). + pr_crorb(icrorb,ik,is)%mat_rep + & (-l:l,nbbot:nbtop)=D_orth(ind1+1:ind2,1:nbnd) + ind1=ind2 + ENDIF ! End of the ifsplit if-then-else + ENDIF ! End of the l=0 if-then-else + ENDDO ! End of the icrorb loop +C prcrorb%matrep contains now the orthonormalized projectors. + DEALLOCATE(D_orth) + ENDDO ! End of the loop on is + ENDDO ! End of the loop on ik + DEALLOCATE(Dmat) +C +C ============================================================================= +C Printing the projectors with k-points 1 and nk in the file fort.18 for test : +C ============================================================================= + DO icrorb=1,ncrorb + iatom=crorb(icrorb)%atom + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l + WRITE(18,'()') + WRITE(18,'(a)') 'apres othonormalizsation' + WRITE(18,'(a,i4)') 'icrorb = ', icrorb + WRITE(18,'(a,i4,a,i4)') 'isrt = ', isrt, ' l = ', l + IF (l==0) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,1,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,nk,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ELSEIF (reptrans(l,isrt)%ifmixing) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ELSE + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,1,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,nk,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ENDIF + ENDDO +C + RETURN + END + + + + SUBROUTINE orthogonal_wannier_SO +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine orthonormalizes the Wannier-like functions %% +C %% obtained with the projectors P(icrorb,ik,is), in order to %% +C %% get a set of "true" Wannier orbitals. %% +C %% %% +C %% Only the correlated orbitals are treated here. %% +C %% %% +C %% THIS VERSION MUST BE USED WITH SPIN-ORBIT %% +C %% (since the calculation for up/dn states is made simultaneously) %% +C %% THIS VERSION CAN NOT BE USED WITHOUT SPIN-POLARIZED INPUT FILES.%% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE almblm_data + USE common_data + USE prnt + USE projections + USE reps + IMPLICIT NONE + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: Dmat, D_orth, D + INTEGER :: is, ik, l, nbnd, ndim, isrt, nbbot, nbtop + INTEGER :: icrorb, ind1, ind2, iatom, ib + INTEGER :: m1, m2, irep +C + WRITE(buf,'(a)')'Orthonormalization of the projectors...' + CALL printout(0) + CALL printout(0) +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if there is no dn part of pr_crorb. +C ------------------------- +C + IF(.not.ifSP) THEN + WRITE(buf,'(a,a,i2,a)')'The projectors on ', + & 'the dn states are required for isrt = ',isrt, + & ' but there is no spin-polarized input files.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C --------------------------------------------------------------------------------------- +C +C ===================================== +C Creation of the overlap matrix Dmat : +C ===================================== +C +C ----------------------------------------------------------- +C Determination of the dimension ndim of the overlap matrix : +C ----------------------------------------------------------- + ndim=0 +C Loop on the correlated orbitals + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C Since this subroutine is used only in the case with SO, +C the only irep possible for s-orbital is the matrix itself. + ndim=ndim+2 +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C the projectors of the correlated ireps are considered if there are any. (ifsplit=.TRUE.) + IF(crorb(icrorb)%ifsplit) THEN + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ndim=ndim+reptrans(l,isrt)%dreps(irep) + ENDIF +C The dimension of the irep is added to ndim. + ENDDO + ELSE +C If no particular irep is considered (ifsplit=.FALSE.), +C The whole matrix of the representation is considered. + ndim=ndim+2*(2*l+1) + ENDIF +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE +C Since this subroutine is used only in the case with SO, +C the only irep possible for this orbital is the matrix itself. + ndim=ndim+2*(2*l+1) + ENDIF + ENDDO +C ------------------ +C Creation of Dmat : +C ------------------ + ALLOCATE(Dmat(1:ndim,1:ndim)) +C +C ===================================================================== +C Computation of the orthonormalized Wannier functions and projectors : +C ===================================================================== +C The computation is performed for each k_point independently +C because they are still good quantum numbers. + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE + nbnd=kp(ik,1)%nb_top-kp(ik,1)%nb_bot+1 + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top +C it was checked that nbtop(up)=nbtop(dn) and nbbot(up)=nbbot(dn) +C for a computation with SO [in set_projections.f] + ALLOCATE(D(1:ndim,1:nbnd)) +C +C -------------------------------- +C Initialization of the D matrix : +C -------------------------------- +C This D matrix of size ndim*nbnd is the complete "projector matrix" +C which enables to go from the Wannier-like basis |u_orb> to the Bloch states |ik,ib>. + ind1=0 + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C the only irep possible for s-orbital is the matrix itself. + DO is=1,ns +C D(ind1,1:nbnd)= +C Bug correction 8.11.2012 + D(ind1+1,1:nbnd)= + & pr_crorb(icrorb,ik,is)%mat_rep(1,nbbot:nbtop) + ind1=ind1+1 + ENDDO +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the projection matrix is stored in prcrorb%matrep with is=1. +C the projectors of the correlated ireps are considered if there are any. (ifsplit=.TRUE.) + IF (crorb(icrorb)%ifsplit) THEN + m1=0 + DO irep=1,reptrans(l,isrt)%nreps + IF (crorb(icrorb)%correp(irep)) THEN + m2=m1+reptrans(l,isrt)%dreps(irep) + ind2=ind1+reptrans(l,isrt)%dreps(irep) +C The states range from m1+1 to m2 in the irep. +C The corresponding projector is stored from the line (ind1+1) to the line ind2, in the D matrix. + D(ind1+1:ind2,1:nbnd)=pr_crorb(icrorb,ik,1)% + & mat_rep(m1+1:m2,nbbot:nbtop) + ind1=ind2 + ENDIF + m1=m1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C The projectors of the whole correlated representation is considered. (ifsplit=.FALSE.) + ind2=ind1+2*(2*l+1) +C The corresponding projection matrix is stored from the line (ind1+1) to the line ind2, in the D matrix. + D(ind1+1:ind2,1:nbnd)=pr_crorb(icrorb,ik,1)% + & mat_rep(1:2*(2*l+1),nbbot:nbtop) + ind1=ind2 + ENDIF ! End of the ifsplit if-then-else +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE +C the only irep possible for such an orbital is the matrix itself. + DO is=1,ns + ind2=ind1+2*l+1 + D(ind1+1:ind2,1:nbnd)= + & pr_crorb(icrorb,ik,is)%mat_rep(-l:l,nbbot:nbtop) + ind1=ind2 + ENDDO + ENDIF ! End of the ifmixing if-then-else + ENDDO ! End of the icrorb loop +C +C ---------------------------------------- +C Computation of the overlap matrix Dmat : +C ---------------------------------------- +C The overlap matrix is stored in Dmat = D*transpose(conjugate(D)) + CALL ZGEMM('N','C',ndim,ndim,nbnd,DCMPLX(1.D0,0.D0), + & D,ndim,D,ndim,DCMPLX(0.D0,0.D0),Dmat,ndim) +C +C ------------------------------------------- +C Computation of the matrix S = Dmat^{-1/2} : +C ------------------------------------------- + CALL orthogonal_h(Dmat,ndim,.TRUE.) +C This matrix is stored in Dmat. +C +C ----------------------------------------------- +C Computation of the orthonormalized projectors : +C ----------------------------------------------- +C The calculation performed is the following : P=O^(-1/2)*P_tilde. +C Its value is stored in the matrix D_orth (of size ndim*nbnd) + ALLOCATE(D_orth(1:ndim,1:nbnd)) + CALL ZGEMM('N','N',ndim,nbnd,ndim,DCMPLX(1.D0,0.D0), + & Dmat,ndim,D,ndim,DCMPLX(0.D0,0.D0),D_orth,ndim) + DEALLOCATE(D) +C +C -------------------------------------------------------------------------------- +C Storing the value of the orthonormalized projectors in the pr_crorb structures : +C -------------------------------------------------------------------------------- + ind1=0 + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C the only irep possible for s-orbital is the matrix itself. + DO is=1,ns + pr_crorb(icrorb,ik,is)%mat_rep(1,nbbot:nbtop)= + & D_orth(ind1+1,1:nbnd) + ind1=ind1+1 + ENDDO +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C the projectors of the correlated ireps are considered if there are any. (ifsplit=.TRUE.) + IF(crorb(icrorb)%ifsplit) THEN + m1=0 + DO irep=1,reptrans(l,isrt)%nreps + IF (crorb(icrorb)%correp(irep)) THEN + m2=m1+reptrans(l,isrt)%dreps(irep) + ind2=ind1+reptrans(l,isrt)%dreps(irep) +C In the D_orth matrix, the corresponding part of the projection matrix ranges from the line (ind1+1) to the line ind2. +C The projector associated to the ireps is stored in the prcrorb%matrep from m1+1 to m2. + pr_crorb(icrorb,ik,1)%mat_rep(m1+1:m2,nbbot:nbtop) + & =D_orth(ind1+1:ind2,1:nbnd) + ind1=ind2 + ENDIF + m1=m1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C The projectors of the whole correlated representation is considered. (ifsplit=.FALSE.) + ind2=ind1+2*(2*l+1) +C The corresponding projection matrix is stored from the line (ind1+1) to the line ind2, in the D matrix. + pr_crorb(icrorb,ik,1)%mat_rep(1:2*(2*l+1),nbbot:nbtop) + & =D_orth(ind1+1:ind2,1:nbnd) + ind1=ind2 + ENDIF ! End of the ifsplit if-then-else +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE +C the only irep possible for this orbital is the matrix itself. + DO is=1,ns + ind2=ind1+2*l+1 + pr_crorb(icrorb,ik,is)%mat_rep(-l:l,nbbot:nbtop) + & =D_orth(ind1+1:ind2,1:nbnd) + ind1=ind2 + ENDDO + ENDIF ! End of the ifmixing if-then-else + ENDDO ! End of the icrorb loop + DEALLOCATE(D_orth) + ENDDO ! End of the loop on ik + DEALLOCATE(Dmat) +C +C ============================================================================= +C Printing the projectors with k-points 1 and nk in the file fort.18 for test : +C ============================================================================= + DO icrorb=1,ncrorb + iatom=crorb(icrorb)%atom + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l + WRITE(18,'()') + WRITE(18,'(a)') 'apres othonormalizsation' + WRITE(18,'(a,i4)') 'icrorb = ', icrorb + WRITE(18,'(a,i4,a,i4)') 'isrt = ', isrt, ' l = ', l + IF (l==0) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,1,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,nk,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ELSEIF (reptrans(l,isrt)%ifmixing) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ELSE + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,1,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,nk,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ENDIF + ENDDO +C + RETURN + END + + diff --git a/fortran/dmftproj/outband.f b/fortran/dmftproj/outband.f new file mode 100644 index 00000000..625992e5 --- /dev/null +++ b/fortran/dmftproj/outband.f @@ -0,0 +1,287 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE outband +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine creates the output file case.outband, with all %% +C %% the informations necessary for the computation of the spectral %% +C %% function of the system. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ----------------------------- + USE almblm_data + USE bands + USE common_data + USE file_names + USE prnt + USE projections + USE reps + IMPLICIT NONE +C + INTEGER :: iorb, icrorb, irep, isrt + INTEGER :: l, m, is, i1, i2, i + INTEGER :: ik, il, ib, ir, n + INTEGER :: ind1, ind2, iatom +C + WRITE(buf,'(a)')'Writing the file case.outband...' + CALL printout(0) +C +C ====================================== +C Informations about the chosen k-path : +C ====================================== +C +C Number of k-points along the chosen k-path + WRITE(ouband,'(i6)') nkband +C Description of the number of bands in the energy window at each k_point +C + DO is=1,ns +C If SO is considered, the number of up and dn bands are the same. + IF ((ifSP.AND.ifSO).and.(is.eq.2)) cycle + DO ik=1,nk + WRITE(ouband,'(i6)') + & ABS(kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1) + ENDDO ! End of the ik loop + ENDDO ! End of the is loop +C for each k-point, the number of band included in the energy window is written. +C =========================================================== +C Description of the projectors for the correlated orbitals : +C =========================================================== + DO ik=1,nk + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + isrt=crorb(icrorb)%sort +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. + DO is=1,ns + WRITE(ouband,*) + & REAL(pr_crorb(icrorb,ik,is)%mat_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + DO is=1,ns + WRITE(ouband,*) + & AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the SO is necessary considered, spinor rotation matrices are used. + IF(crorb(icrorb)%ifsplit) THEN +C If only 1 irep is correlated + ind1=1 + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ouband,*) + & REAL(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + DO m=ind1,ind2 + WRITE(ouband,*) + & AIMAG(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=1,2*(2*l+1) + WRITE(ouband,*) + & REAL(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouband,*) + & AIMAG(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + ENDIF +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF ((.not.(ifSP.AND.ifSO)).AND.crorb(icrorb)%ifsplit) THEN +C If only 1 irep is correlated (case without SO) + ind1=-l + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO is=1,ns + DO m=ind1,ind2 + WRITE(ouband,*) + & REAL(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + DO is=1,ns + DO m=ind1,ind2 + WRITE(ouband,*) + & AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated (case with and without SO) + DO is=1,ns + DO m=-l,l + WRITE(ouband,*) + & REAL(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + DO is=1,ns + DO m=-l,l + WRITE(ouband,*) + & AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + END IF ! End of the ifsplit if-then-else + END IF ! End of the ifmixing if-then-else + END DO ! End of the icrorb loop + END DO ! End of the ik loop +C for each k-point and each correlated orbital, the corresponding projector is described by : +C - the real part of the "correlated" submatrix +C - the imaginary part of the "correlated" submatrix +C +C ====================================================== +C Description of the Hamiltonian H(k) at each k_point : +C ====================================================== + DO is=1,ns + DO ik=1,nk +C If SO is considered, the numbers of up and dn bands are the same. + IF (ifSO.and.is.eq.2) cycle + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + WRITE(ouband,*) kp(ik,is)%eband(ib) + ENDDO + ENDDO ! End of the ik loop + ENDDO ! End of the is loop +C for each spin value is and each k-point, +C - the energies of the band with spin is at point k +C +C ================================================================ +C Description of the size of the basis for each included orbital : +C ================================================================ + DO iorb=1,norb + WRITE(ouband,'(3(i6))') norm_radf(iorb)%n + ENDDO +C There is not more than 1 LO for each orbital (hence n < 4 ) +C +C ==================================== +C Description of the Theta projector : +C ==================================== + DO iorb=1,norb + l=orb(iorb)%l + isrt=orb(iorb)%sort +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN + DO ik=1,nk + DO ir=1,norm_radf(iorb)%n + DO is=1,ns + WRITE(ouband,*) + & REAL(pr_orb(iorb,ik,is)%matn_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + DO is=1,ns + WRITE(ouband,*) + & AIMAG(pr_orb(iorb,ik,is)%matn_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + ENDDO ! End of the ir loop + ENDDO ! End of the ik loop +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used. + DO ik=1,nk + DO ir=1,norm_radf(iorb)%n + DO m=1,2*(2*l+1) + WRITE(ouband,*) + & REAL(pr_orb(iorb,ik,1)%matn_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top,ir)) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouband,*) + & AIMAG(pr_orb(iorb,ik,1)%matn_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top,ir)) + ENDDO + ENDDO ! End of the ir loop + ENDDO ! End of the ik loop +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + DO ik=1,nk + DO ir=1,norm_radf(iorb)%n + DO is=1,ns + DO m=-l,l + WRITE(ouband,*) + & REAL(pr_orb(iorb,ik,is)%matn_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + ENDDO ! End of the is loop + DO is=1,ns + DO m=-l,l + WRITE(ouband,*) + & AIMAG(pr_orb(iorb,ik,is)%matn_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + ENDDO ! End of the is loop + ENDDO ! End of the ir loop + ENDDO ! End of the ik loop + ENDIF ! End of the ifmixing if-then-else + ENDDO ! End of the iorb loop +C for each included orbital, for each k-point and each |phi_j> elmt, +C the corresponding Thetaprojector is described by : +C - the real part of the matrix +C - the imaginary part of the matrix +C +C ============================= +C Description of the k-labels : +C ============================= + DO i=1,nlab + WRITE(ouband,'(2i6,a)') i,labels(i)%pos,labels(i)%kname + ENDDO +C for each label, are written : +C - the number of the corresponding k-point in the k-path +C - the name associated to this label +C + RETURN + END + + + diff --git a/fortran/dmftproj/outbwin.f b/fortran/dmftproj/outbwin.f new file mode 100644 index 00000000..25d1f03c --- /dev/null +++ b/fortran/dmftproj/outbwin.f @@ -0,0 +1,92 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE outbwin +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine creates the output file case.oubwin %% +C %% which contains all the informations for the charge density %% +C %% self-consistency. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ---------------------------- + USE almblm_data + USE common_data + USE file_names + USE prnt + IMPLICIT NONE + INTEGER :: is, ik, ou +C + WRITE(buf,'(a)')'Writing the file case.outbwin...' + CALL printout(0) +C + DO is=1,ns +C ==================================== +C Definition of the file case.oubwin : +C ==================================== +C If the computations is spin-polarized, the output file is divided +C in two files : case.oubwinup and case.oubwindn + IF(ifSP.AND.is==1) THEN + ou=oubwinup + ELSEIF(ifSP.AND.is==2) THEN + ou=oubwindn + ELSE + ou=oubwin + ENDIF +C ======================================= +C General informations about the system : +C ======================================= +C +C Number of k-points in the I-BZ + WRITE(ou,'(i6)') nk +C Definition of the Spin-orbit flag ifSO + IF(ifSO) THEN + WRITE(ou,'(i6)') 1 + ELSE + WRITE(ou,'(i6)') 0 + ENDIF +C ==================================================== +C Description of the main properties of each k-point : +C ==================================================== + DO ik=1,nk +C Description of the if-included flag + IF(kp(ik,is)%included) THEN + WRITE(ou,'(i6)') 1 + ELSE + WRITE(ou,'(i6)') 0 + ENDIF + IF(kp(ik,is)%included) THEN +C Range of bands included at each k-point + WRITE(ou,'(2(i6))') kp(ik,is)%nb_bot,kp(ik,is)%nb_top +C Weight associated to each k-point (for the simple point integration) + WRITE(ou,*) kp(ik,is)%weight + ENDIF + ENDDO ! End of the ik loop + ENDDO ! End of the is loop +C + RETURN + END + + + diff --git a/fortran/dmftproj/outputqmc.f b/fortran/dmftproj/outputqmc.f new file mode 100644 index 00000000..f0df75d1 --- /dev/null +++ b/fortran/dmftproj/outputqmc.f @@ -0,0 +1,1405 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE outqmc(elecn,qbbot) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine creates the output files : %% +C %% - case.ctqmcout, with all the informations necessary for a %% +C %% CTQMC computation. %% +C %% - case.symqmc, describing all the symmetries of the system %% +c %% (necessary for CTQMC computation too). %% +C %% - case.parproj which gives the partial charge projectors for %% +C %% orbitals and for all atoms. %% +C %% - case.sympar which contains the symmetry matrices for all %% +C %% the included orbitals (for partial charge analysis) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ----------------------------- + USE almblm_data + USE common_data + USE file_names + USE prnt + USE reps + USE symm + USE projections + IMPLICIT NONE +C + INTEGER :: iorb, icrorb, irep, isrt + INTEGER :: l, m, is, i1, i2, isym + INTEGER :: ik, il, ib, ir, n + INTEGER :: ind1, ind2, iatom + INTEGER :: timeinvflag + REAL(KIND=8) :: qbbot, elecn, factor + COMPLEX(KIND=8) :: ephase + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: hk + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: spinrot + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: densprint + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: time_op +C +C +C ======================================= +C Writing the file case.ctqmcout : +C ======================================= +C + WRITE(buf,'(a)')'Writing the file case.ctqmcout...' + CALL printout(0) +C +C Definition of 1 electron-Volt + WRITE(ouctqmc,'(a)') '13.605698' +C +C --------------------------------------- +C General informations about the system : +C --------------------------------------- +C +C Number of k-points in the I-BZ + WRITE(ouctqmc,'(i6)') nk +C Definition of the spin-polarized flag ifSP + IF (ifSP) THEN + WRITE(ouctqmc,'(i6)') 1 + ELSE + WRITE(ouctqmc,'(i6)') 0 + ENDIF +C Definition of the Spin-orbit flag ifSO + IF (ifSO) THEN + WRITE(ouctqmc,'(i6)') 1 + ELSE + WRITE(ouctqmc,'(i6)') 0 + ENDIF +C The only possible combinations are : +C - (0,0) which stands for a paramagnetic computation without SO. +C - (1,0) which stands for computation without SO using spin-polarized input files. +C - (1,1) which stands for computation with SO using spin-polarized input files. +C +C Writing the total charge below the lower limit of the energy window (variable "qbbot") + WRITE(ouctqmc,*) qbbot +C Writing the total number of electrons (valence band+semicore) (variable "elecn"). +C It is also the charge upto the Fermi level. + WRITE(ouctqmc,*) elecn +C +C ------------------------------------------ +C Description of all the included orbitals : +C ------------------------------------------ +C +C Definition of the number of included orbitals "norb" + WRITE(ouctqmc,'(i6)') norb +C Description of each orbital "iorb" + DO iorb=1,norb + IF (ifSO) THEN + WRITE(ouctqmc,'(4(i6,x))') orb(iorb)%atom, orb(iorb)%sort, + & orb(iorb)%l, 2*(2*orb(iorb)%l+1) + ELSE + WRITE(ouctqmc,'(4(i6,x))') orb(iorb)%atom, orb(iorb)%sort, + & orb(iorb)%l, 2*orb(iorb)%l+1 + ENDIF + ENDDO +C an orbital "iorb" is described by : +C - the associated atom +C - the corresponding atomic sort +C - the considered orbital number l +C - the size of the corresponding matrices : 2*l+1 without SO ; 2*(2*l+1) with SO +C +C ---------------------------------------- +C Description of the correlated orbitals : +C ---------------------------------------- +C +C Definition of the number of correlated orbitals "ncrorb" + WRITE(ouctqmc,'(i6)') ncrorb +C Description of each correlated orbital "icrorb" + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + isrt=crorb(icrorb)%sort +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrix is considered. +C The spin is not a good quantum number, so the whole representation is used. + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, isrt, 0, + & 2, crorb(icrorb)%ifSOat, 1 + ELSE +C Without SO, only the rotation matrix in orbital space is necessary. + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, isrt, 0, + & 1, crorb(icrorb)%ifSOat, 1 + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF(reptrans(l,isrt)%ifmixing) THEN +C In this case, the SO is necessary considered, spinor rotation matrices are used. + IF (crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + DO irep=1,reptrans(l,isrt)%nreps + IF (crorb(icrorb)%correp(irep)) THEN + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, + & isrt, l, reptrans(l,isrt)%dreps(irep), + & crorb(icrorb)%ifSOat, irep + ENDIF + ENDDO + ELSE +C If no particular irep is correlated + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, isrt, l, + & 2*(2*l+1), crorb(icrorb)%ifSOat, 1 + ENDIF +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrices are considered. +C The spin is not a good quantum number, so the whole representation is used. + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, isrt, l, + & 2*(2*l+1), crorb(icrorb)%ifSOat, 1 + ELSE +C Without SO, only the rotation matrix in orbital space is necessary. + IF (crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + DO irep=1,reptrans(l,isrt)%nreps + IF (crorb(icrorb)%correp(irep)) THEN + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, + & isrt, l, reptrans(l,isrt)%dreps(irep), + & crorb(icrorb)%ifSOat, irep + ENDIF + ENDDO + ELSE +C If no particular irep is correlated + WRITE(ouctqmc,'(6(i6,x))') crorb(icrorb)%atom, isrt, l, + & (2*l+1), crorb(icrorb)%ifSOat, 1 + END IF ! End of the ifsplit if-then-else + END IF ! End of the ifSO if-then-else + END IF ! End of the ifmixing if-then-else + END DO ! End of the icrorb loop +C an orbital "iorb" is described by : +C - the associated atom +C - the corresponding atomic sort +C - the considered orbital number l +C - the size of the "correlated" submatrix (can be the whole matrix) +C - the flag ifSOat which states that SO is considered for this orbital +C - the number of the irep +C +C ------------------------------------------------------------------------------------------------ +C Description of the global to local coordinates transformation Rloc for each correlated orbital : +C ------------------------------------------------------------------------------------------------ +C Description of each transformation Rloc + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + isrt=crorb(icrorb)%sort + iatom=crorb(icrorb)%atom +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF(l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrix must be considered. + ALLOCATE(spinrot(1:2,1:2)) + spinrot(:,:)=0.d0 +C The spinor-rotation matrix is directly calculated from the Euler angles a,b and c. + IF (rotloc(iatom)%timeinv) THEN + factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 + spinrot(2,1)=EXP(CMPLX(0.d0,factor))* + & DCOS(rotloc(iatom)%b/2.d0) + spinrot(1,2)=-CONJG(spinrot(2,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 + spinrot(2,2)=-EXP(CMPLX(0.d0,factor))* + & DSIN(rotloc(iatom)%b/2.d0) + spinrot(1,1)=CONJG(spinrot(2,2)) + ELSE + factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 + spinrot(1,1)=EXP(CMPLX(0.d0,factor))* + & DCOS(rotloc(iatom)%b/2.d0) + spinrot(2,2)=CONJG(spinrot(1,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 + spinrot(1,2)=EXP(CMPLX(0.d0,factor))* + & DSIN(rotloc(iatom)%b/2.d0) + spinrot(2,1)=-CONJG(spinrot(1,2)) + ENDIF +C Printing the transformation informations + DO m=1,2 + WRITE(ouctqmc,*) REAL(spinrot(m,1:2)) + ENDDO + DO m=1,2 + WRITE(ouctqmc,*) AIMAG(spinrot(m,1:2)) + ENDDO + DEALLOCATE(spinrot) +C Without SO, only the rotation matrix in orbital space is necessary. + ELSE +C In this case, the Rloc matrix is merely identity. + WRITE(ouctqmc,*) 1.d0 + WRITE(ouctqmc,*) 0.d0 + ENDIF +C Printing the time inversion flag if the calculation is spin-polarized (ifSP=1) + IF (ifSP) THEN + timeinvflag=0 + IF (rotloc(iatom)%timeinv) timeinvflag=1 + WRITE(ouctqmc,'(i6)') timeinvflag + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used. + IF(crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + ind1=1 + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ouctqmc,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,ind1:ind2)) + ENDDO + DO m=ind1,ind2 + WRITE(ouctqmc,*)AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,ind1:ind2)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + ENDIF +C Printing if the transformation included a time-reversal operation. + timeinvflag =0 + IF (rotloc(iatom)%timeinv) timeinvflag=1 + WRITE(ouctqmc,'(i6)') timeinvflag +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrices are considered. +C The spin is not a good quantum number, so the whole representation is used. + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + ELSE +C The calculation is either spin-polarized without SO or paramagnetic. +C The spin is a good quantum number and irep are possible. + IF(crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + ind1=-l + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ouctqmc,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,ind1:ind2)) + ENDDO + DO m=ind1,ind2 + WRITE(ouctqmc,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,ind1:ind2)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=-l,l + WRITE(ouctqmc,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,-l:l)) + ENDDO + DO m=-l,l + WRITE(ouctqmc,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,-l:l)) + ENDDO + END IF ! End of the ifsplit if-then-else + END IF ! End of the ifSO if-then-else +C Printing if the transformation included a time-reversal operation. + IF (ifSP) THEN + timeinvflag =0 + IF (rotloc(iatom)%timeinv) timeinvflag=1 + WRITE(ouctqmc,'(i6)') timeinvflag + END IF + END IF ! End of the ifmixing if-then-else + END DO ! End of the icrorb loop +C for each correlated orbital icrorb, the transformation Rloc is described by : +C - the real part of the submatrix associated to "icrorb" +C - the imaginary part of the submatrix associated to "icrorb" +C - a flag which states if a time reversal operation is included in the transformation (if SP only ) +C +C ------------------------------------------------------------------------------------------------------------- +C Description of the transformation from complex harmonics to the basis associated to each correlated orbital : +C ------------------------------------------------------------------------------------------------------------- +C + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + isrt=crorb(icrorb)%sort +C The transformation is printed only for the first (representative) atom of each sort. + IF (crorb(icrorb)%first) THEN +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s-orbitals, the only basis considered is the complex basis. + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, orbital+spin space is considered. + ALLOCATE(spinrot(1:2,1:2)) + spinrot(:,:)=0.d0 + spinrot(1,1)=1.d0 + spinrot(2,2)=1.d0 +C Printing the number of irep in the considered basis and the size of each irep +C in the considered basis (in this case, it's 1 and 2.) + WRITE(ouctqmc,*) 1, 2 +C Printing the transformation matrix + DO m=1,2 + WRITE(ouctqmc,*) REAL(spinrot(m,1:2)) + ENDDO + DO m=1,2 + WRITE(ouctqmc,*) AIMAG(spinrot(m,1:2)) + ENDDO +C + DEALLOCATE(spinrot) + ELSE +C Without SO, only the matrix in orbital space is necessary. +C Printing the number of irep in the considered basis and the size of each irep +C in the considered basis (in this case, it's 1 and 1.) + WRITE(ouctqmc,'(2(i6,x))') 1, 1 +C Printing the transformation matrix + WRITE(ouctqmc,*) 1.d0 + WRITE(ouctqmc,*) 0.d0 + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the SO is necessary considered, spinor rotation matrices are used. + IF (crorb(icrorb)%ifsplit) THEN + WRITE(ouctqmc,'(15(i6,x))') reptrans(l,isrt)%nreps, + & reptrans(l,isrt)%dreps(1:reptrans(l,isrt)%nreps) + ELSE + WRITE(ouctqmc,'(2(i6,x))') 1, 2*(2*l+1) + ENDIF + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) REAL(reptrans(l,isrt)% + & transmat(m,1:2*(2*l+1)) ) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) AIMAG(reptrans(l,isrt)% + & transmat(m,1:2*(2*l+1)) ) + ENDDO +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, orbital+spin space is considered. + ALLOCATE(spinrot(1:2*(2*l+1),1:2*(2*l+1))) + spinrot(:,:)=0.d0 + spinrot(1:2*l+1,1:2*l+1)= + & reptrans(l,isrt)%transmat(-l:l,-l:l) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + & reptrans(l,isrt)%transmat(-l:l,-l:l) +C Printing the number of irep in the considered basis and the size of each irep +C in the considered basis (in this case, it's 1 and 2*(2*l+1).) + WRITE(ouctqmc,*) 1, 2*(2*l+1) +C Printing the transformation matrix + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) REAL(spinrot(m,1:2*(2*l+1)) ) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) AIMAG(spinrot(m,1:2*(2*l+1)) ) + ENDDO +C + DEALLOCATE(spinrot) +C Without SO, only the rotation matrix in orbital space is necessary. + ELSE + IF (crorb(icrorb)%ifsplit) THEN + WRITE(ouctqmc,'(8(i6,x))') reptrans(l,isrt)%nreps, + & reptrans(l,isrt)%dreps(1:reptrans(l,isrt)%nreps) + ELSE + WRITE(ouctqmc,'(2(i6,x))') 1, 2*l+1 + ENDIF + DO m=-l,l + WRITE(ouctqmc,*) REAL(reptrans(l,isrt)% + & transmat(m,-l:l) ) + ENDDO + DO m=-l,l + WRITE(ouctqmc,*) AIMAG(reptrans(l,isrt)% + & transmat(m,-l:l) ) + END DO + END IF ! End of the ifSO if-then-else + END IF ! End of the ifmixing if-then-else + END IF ! End of the iffirst if-then-else + END DO ! End of the icrorb loop +C for each correlated orbital icrorb, the basis transformation is described by : +C - the number of irep in the new basis +C - the dimension of each irep in the new basis +C - the real part of the basis transformation +C - the imaginary part of the basis transformation +C +C ------------------------------------------------------------------------- +C Description of the number of bands in the energy window at each k_point : +C ------------------------------------------------------------------------- +C + DO is=1,ns +C If SO is considered, the number of up and dn bands are the same. + IF ((ifSP.AND.ifSO).and.(is.eq.2)) cycle +C Printing the number of included bands in the window for each k_point + DO ik=1,nk + WRITE(ouctqmc,'(i6)') + & ABS(kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1) + ENDDO + ENDDO +C +C ----------------------------------------------------------- +C Description of the projectors for the correlated orbitals : +C ----------------------------------------------------------- + DO ik=1,nk + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + isrt=crorb(icrorb)%sort +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. +C if the calculation is spin-polarized, up and dn projectors are written the one above the other (orbital+spin-space of size 2) + DO is=1,ns + WRITE(ouctqmc,*) + & REAL(pr_crorb(icrorb,ik,is)%mat_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + DO is=1,ns + WRITE(ouctqmc,*) + & AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used. + IF(crorb(icrorb)%ifsplit) THEN +C If only 1 irep is correlated + ind1=1 + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ouctqmc,*) + & REAL(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + DO m=ind1,ind2 + WRITE(ouctqmc,*) + & AIMAG(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) + & REAL(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ouctqmc,*) + & AIMAG(pr_crorb(icrorb,ik,1)%mat_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top)) + ENDDO + ENDIF +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF ((.not.(ifSP.AND.ifSO)).AND.crorb(icrorb)%ifsplit) THEN +C If only 1 irep is correlated (case without SO) + ind1=-l + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO is=1,ns + DO m=ind1,ind2 + WRITE(ouctqmc,*) + & REAL(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + DO is=1,ns + DO m=ind1,ind2 + WRITE(ouctqmc,*) + & AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated (case with and without SO) + DO is=1,ns + DO m=-l,l + WRITE(ouctqmc,*) + & REAL(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + DO is=1,ns + DO m=-l,l + WRITE(ouctqmc,*) + & AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) + ENDDO + ENDDO + END IF ! End of the ifsplit if-then-else + END IF ! End of the ifmixing if-then-else + END DO ! End of the icrorb loop + END DO ! End of the ik loop +C for each k-point and each correlated orbital, the corresponding projector is described by : +C - the real part of the "correlated" submatrix +C - the imaginary part of the "correlated" submatrix +C +C ---------------------------------------------------------------------------- +C Description of the weight of each k_point for the simple point integration : +C ---------------------------------------------------------------------------- + DO ik=1,nk + WRITE(ouctqmc,*) kp(ik,1)%weight +C This is a geometrical factor independent of the spin value. + ENDDO +C +C ----------------------------------------------------- +C Description of the Hamiltonian H(k) at each k_point : +C ----------------------------------------------------- + DO is=1,ns + DO ik=1,nk +C If the calculation is spin-polarized with SO, the numbers for up and dn bands are the same. + IF ((ifSP.AND.ifSO).AND.(is.eq.2)) cycle + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + WRITE(ouctqmc,*) kp(ik,is)%eband(ib) + ENDDO + ENDDO + ENDDO +C for each spin value is and each k-point, +C - the energies of the band with spin is at point k +C +C +C ====================================== +C Writing the file case.symqmc : +C ====================================== +C + WRITE(buf,'(a)')'Writing the file case.symqmc...' + CALL printout(0) +C +C ---------------------------------------------------------- +C Description of the general informations about the system : +C ---------------------------------------------------------- + WRITE(ousymqmc,'(2(i6,x))') nsym, natom +C nysm is the total number of symmetries in the system +C natom is the total number of atom in the unit cell +C +C ------------------------------------------------------------------- +C Description of the permutation matrix associated to each symmetry : +C ------------------------------------------------------------------- + DO isym=1,nsym + WRITE(ousymqmc,'(100(i6,x))') srot(isym)%perm(1:natom) + ENDDO +C +C ------------------------------------------------------------ +C Description of the time-reversal property for each symmetry : +C ------------------------------------------------------------ + IF (ifSP) THEN + ALLOCATE(timeflag(nsym)) + timeflag=0 + DO isym=1,nsym + IF (srot(isym)%timeinv) timeflag(isym)= 1 + ENDDO + WRITE(ousymqmc,'(100(i6,x))') timeflag(1:nsym) + DEALLOCATE(timeflag) +C When the calculation is spin-polarized (with SO), a flag which states +C if a time reversal operation is included in the transformation isym is written. + ENDIF +C +C ----------------------------------------------------------------------------------------- +C Description of the representation matrices of each symmetry for each correlated orbital : +C ----------------------------------------------------------------------------------------- + DO isym=1,nsym + DO icrorb=1,ncrorb + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF(l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrix is considered. + ALLOCATE(spinrot(1:2,1:2)) + spinrot(:,:)=0.d0 + IF (srot(isym)%timeinv) THEN +C In this case, the Euler angle Beta is Pi. The spinor rotation matrix is block-diagonal, +C since the time-reversal operator is included in the definition of the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (g-a) if beta=Pi. +C Up/up and Dn/dn terms + spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(2,2)=CONJG(spinrot(1,1)) +C spinrot(1,1) = -exp(+i(alpha-gamma)/2) ; spinrot(2,2) = -exp(-i(alpha-gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. + ELSE +C In this case, the Euler angle Beta is 0. The spinor rotation matrix is block-diagonal, +C No time-reversal treatment was applied to the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (a+g) if beta=0. +C Up/up and Dn/dn terms + spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(2,2)=CONJG(spinrot(1,1)) +C the field phase is 2pi-(alpha+gamma) in this case. +C spinrot(1,1) = -exp(-i(alpha+gamma)/2) ; spinrot(2,2) = -exp(i(alpha-gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. + END IF +C Printing the transformation informations + DO m=1,2 + WRITE(ousymqmc,*) REAL(spinrot(m,1:2)) + ENDDO + DO m=1,2 + WRITE(ousymqmc,*) AIMAG(spinrot(m,1:2)) + ENDDO +C + DEALLOCATE(spinrot) +C Without SO, only the rotation matrix in orbital space is necessary. + ELSE +C In this case, the Rloc matrix is merely identity. + WRITE(ousymqmc,*) 1.d0 + WRITE(ousymqmc,*) 0.d0 + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the SO is necessary considered, spinor rotation matrices are used. + IF(crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + ind1=1 + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ousymqmc,*) REAL(srot(isym)% + & rotrep(l,isrt)%mat(m,ind1:ind2)) + ENDDO + DO m=ind1,ind2 + WRITE(ousymqmc,*)AIMAG(srot(isym)% + & rotrep(l,isrt)%mat(m,ind1:ind2)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=1,2*(2*l+1) + WRITE(ousymqmc,*) REAL(srot(isym)% + & rotrep(l,isrt)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ousymqmc,*) AIMAG(srot(isym)% + & rotrep(l,isrt)%mat(m,1:2*(2*l+1))) + ENDDO + ENDIF +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF (ifSP.AND.ifSO) THEN +C If the calculation is spin-polarized with SO, spinor rotation matrices are considered. +C The spin is not a good quantum number, so the whole representation is used. + ALLOCATE(spinrot(1:2*(2*l+1),1:2*(2*l+1))) + spinrot(:,:)=0.d0 + IF (srot(isym)%timeinv) THEN +C In this case, the Euler angle Beta is Pi. The spinor rotation matrix is block-diagonal, +C since the time-reversal operator is included in the definition of the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (g-a) in this case. +C Up/up block : + ephase=EXP(CMPLX(0.d0,factor)) +C As a result, ephase = -exp(i(alpha-gamma)/2) + spinrot(1:2*l+1,1:2*l+1)= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) +C Dn/dn block : + ephase=CONJG(ephase) +C Now, ephase = -exp(-i(alpha-gamma)/2) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) + ELSE +C In this case, the Euler angle Beta is 0. The spinor rotation matrix is block-diagonal, +C No time-reversal treatment was applied to the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (a+g) in this case. +C Up/up block : + ephase=EXP(CMPLX(0.d0,factor)) +C As a result, ephase = -exp(-i(alpha+gamma)/2) + spinrot(1:2*l+1,1:2*l+1)= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) +C Dn/dn block : + ephase=CONJG(ephase) +C Now, ephase = -exp(i(alpha+gamma)/2) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) + END IF +C Printing the transformation informations + DO m=1,2*(2*l+1) + WRITE(ousymqmc,*) REAL(spinrot(m,1:2*(2*l+1)) ) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ousymqmc,*) AIMAG(spinrot(m,1:2*(2*l+1)) ) + ENDDO +C + DEALLOCATE(spinrot) +C In the other cases (spin-polarized without SO or paramagnetic), only the rotation matrix in orbital space is necessary. + ELSE + IF(crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + ind1=-l + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ousymqmc,*) REAL(srot(isym)% + & rotrep(l,isrt)%mat(m,ind1:ind2)) + ENDDO + DO m=ind1,ind2 + WRITE(ousymqmc,*) AIMAG(srot(isym)% + & rotrep(l,isrt)%mat(m,ind1:ind2)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=-l,l + WRITE(ousymqmc,*) REAL(srot(isym)% + & rotrep(l,isrt)%mat(m,-l:l)) + ENDDO + DO m=-l,l + WRITE(ousymqmc,*) AIMAG(srot(isym)% + & rotrep(l,isrt)%mat(m,-l:l)) + ENDDO + END IF ! End of the ifsplit if-then-else + END IF ! End of the ifSO if-then-else + END IF ! End of the ifmixing if-then-else + END DO ! End of the icrorb loop + END DO ! End of the isym loop +C for each symmetry and each correlated orbital icrorb, is described : +C - the real part of the submatrix associated to "isym" for the "icrorb" +C - the imaginary part of the submatrix associated to "isym" for the "icrorb" +C +C ----------------------------------------------------------------------- +C Description of the time reversal operator for each correlated orbital : +C ----------------------------------------------------------------------- +C This description occurs only if the computation is paramagnetic. (ifSP=0) + IF (.not.ifSP) THEN + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + isrt=crorb(icrorb)%sort +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s-orbitals, the only basis considered is the complex basis. + WRITE(ousymqmc,*) 1.d0 + WRITE(ousymqmc,*) 0.d0 +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE +C Calculation of the time-reversal operator + ALLOCATE(time_op(-l:l,-l:l)) + time_op(:,:)=0.d0 + DO m=-l,l + time_op(m,m)=1.d0 + ENDDO +C time_op is Identity. + CALL timeinv_op(time_op,(2*l+1),l,isrt) +C time_op is now the time-reversal operator in the desired basis ({new_i}) +C + IF(crorb(icrorb)%ifsplit) THEN +C If only an irep is correlated + ind1=-l + DO irep=1,reptrans(l,isrt)%nreps + IF(crorb(icrorb)%correp(irep)) THEN + ind2=ind1+reptrans(l,isrt)%dreps(irep)-1 + DO m=ind1,ind2 + WRITE(ousymqmc,*) REAL(time_op(m,ind1:ind2)) + ENDDO + DO m=ind1,ind2 + WRITE(ousymqmc,*) AIMAG(time_op(m,ind1:ind2)) + ENDDO + ENDIF + ind1=ind1+reptrans(l,isrt)%dreps(irep) + ENDDO + ELSE +C If no particular irep is correlated + DO m=-l,l + WRITE(ousymqmc,*) REAL(time_op(m,-l:l)) + ENDDO + DO m=-l,l + WRITE(ousymqmc,*) AIMAG(time_op(m,-l:l)) + ENDDO + END IF ! End of the ifsplit if-then-else + DEALLOCATE(time_op) + END IF ! End of the l if-then-else + END DO ! End of the icrorb loop + END IF ! End of the ifsp if-then-else +C for each correlated orbital icrorb, the time-reversal operator is described by : +C - its real part +C - its imaginary part +C +C +C =============================== +C Writing the file case.parproj : +C =============================== +C + WRITE(buf,'(a)')'Writing the file case.parproj...' + CALL printout(0) +C +C ---------------------------------------------------------------- +C Description of the size of the basis for each included orbital : +C ---------------------------------------------------------------- + DO iorb=1,norb + WRITE(oupartial,'(3(i6))') norm_radf(iorb)%n + ENDDO +C There is not more than 1 LO for each orbital (hence n < 4 ) +C +C The following descriptions are made for each included orbital. + DO iorb=1,norb + l=orb(iorb)%l + isrt=orb(iorb)%sort +C ------------------------------------ +C Description of the Theta projector : +C ------------------------------------ +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN + DO ik=1,nk + DO ir=1,norm_radf(iorb)%n + DO is=1,ns + WRITE(oupartial,*) + & REAL(pr_orb(iorb,ik,is)%matn_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + DO is=1,ns + WRITE(oupartial,*) + & AIMAG(pr_orb(iorb,ik,is)%matn_rep(1, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + ENDDO ! End of the ir loop + ENDDO ! End of the ik loop +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used. + DO ik=1,nk + DO ir=1,norm_radf(iorb)%n + DO m=1,2*(2*l+1) + WRITE(oupartial,*) + & REAL(pr_orb(iorb,ik,1)%matn_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top,ir)) + ENDDO + DO m=1,2*(2*l+1) + WRITE(oupartial,*) + & AIMAG(pr_orb(iorb,ik,1)%matn_rep(m, + & kp(ik,1)%nb_bot:kp(ik,1)%nb_top,ir)) + ENDDO + ENDDO ! End of the ir loop + ENDDO ! End of the ik loop +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + DO ik=1,nk + DO ir=1,norm_radf(iorb)%n + DO is=1,ns + DO m=-l,l + WRITE(oupartial,*) + & REAL(pr_orb(iorb,ik,is)%matn_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + ENDDO ! End of the is loop + DO is=1,ns + DO m=-l,l + WRITE(oupartial,*) + & AIMAG(pr_orb(iorb,ik,is)%matn_rep(m, + & kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir)) + ENDDO + ENDDO ! End of the is loop + ENDDO ! End of the ir loop + ENDDO ! End of the ik loop + ENDIF ! End of the ifmixing if-then-else +C for each included orbital, for each k-point and each |phi_j> elmt, +C the corresponding Thetaprojector is described by : +C - the real part of the matrix +C - the imaginary part of the matrix +C +C ------------------------------------------------------------------------------- +C Description of the density matrices below the lower limit e_bot of the window : +C ------------------------------------------------------------------------------- +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C With SO, the density matrix is printed for the complete spin+orbital subspace. +C (in this case, this means a matrix of size 2) + IF (ifSP.AND.ifSO) THEN + ALLOCATE(densprint(2,2)) + densprint(1,1)=densmat(1,iorb)%mat(1,1) + densprint(2,2)=densmat(2,iorb)%mat(1,1) + densprint(1,2)=densmat(3,iorb)%mat(1,1) + densprint(2,1)=densmat(4,iorb)%mat(1,1) + DO m=1,2 + WRITE(oupartial,*) REAL(densprint(m,1:2)) + ENDDO + DO m=1,2 + WRITE(oupartial,*) AIMAG(densprint(m,1:2)) + ENDDO + DEALLOCATE(densprint) +C In the other cases the density matrix is printed for each spin subspace independently. +C (in this case, this means two matrices of size 1) + ELSE + DO is=1,ns + WRITE(oupartial,*) REAL(densmat(is,iorb)%mat(1,1)) + ENDDO + DO is=1,ns + WRITE(oupartial,*) AIMAG(densmat(is,iorb)%mat(1,1)) + ENDDO + ENDIF ! End of the ifSO if-then-else +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used. +C As a result, the density matrix is printed for the complete spin+orbital subspace. +C (this means a matrix of size 2*(2*l+1)) + DO m=1,2*(2*l+1) + WRITE(oupartial,*) + & REAL(densmat(1,iorb)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(oupartial,*) + & AIMAG(densmat(1,iorb)%mat(m,1:2*(2*l+1))) + ENDDO +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE +C With SO, the density matrix is printed for the complete spin+orbital subspace. +C (this means a matrix of size 2*(2*l+1)) + IF (ifSP.AND.ifSO) THEN + ALLOCATE(densprint(1:2*(2*l+1),1:2*(2*l+1))) + densprint(1:2*l+1,1:2*l+1)= + & densmat(1,iorb)%mat(-l:l,-l:l) + densprint(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + & densmat(2,iorb)%mat(-l:l,-l:l) + densprint(1:2*l+1,2*l+2:2*(2*l+1))= + & densmat(3,iorb)%mat(-l:l,-l:l) + densprint(2*l+2:2*(2*l+1),1:2*l+1)= + & densmat(4,iorb)%mat(-l:l,-l:l) + DO m=1,2*(2*l+1) + WRITE(oupartial,*) REAL(densprint(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(oupartial,*) AIMAG(densprint(m,1:2*(2*l+1))) + ENDDO + DEALLOCATE(densprint) +C In the other cases, the density matrix is printed for each spin subspace independently. +C (this means two matrices of size 2*l+1) + ELSE + DO is=1,ns + DO m=-l,l + WRITE(oupartial,*) + & REAL(densmat(is,iorb)%mat(m,-l:l)) + ENDDO + ENDDO + DO is=1,ns + DO m=-l,l + WRITE(oupartial,*) + & AIMAG(densmat(is,iorb)%mat(m,-l:l)) + ENDDO + ENDDO + ENDIF ! End of the ifSO if-then-else + ENDIF ! End of the ifmixing if-then-else +C for each included orbital, the corresponding density matrix is described by : +C - the real part of the matrix +C - the imaginary part of the matrix +C +C -------------------------------------------------------------------- +C Description of the global to local coordinates transformation Rloc : +C -------------------------------------------------------------------- +C Description of each transformation Rloc + iatom=orb(iorb)%atom +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF(l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrix must be considered. + ALLOCATE(spinrot(1:2,1:2)) + spinrot(:,:)=0.d0 +C The spinor-rotation matrix is directly calculated from the Euler angles a,b and c. + IF (rotloc(iatom)%timeinv) THEN + factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 + spinrot(2,1)=EXP(CMPLX(0.d0,factor))* + & DCOS(rotloc(iatom)%b/2.d0) + spinrot(1,2)=-CONJG(spinrot(2,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 + spinrot(2,2)=-EXP(CMPLX(0.d0,factor))* + & DSIN(rotloc(iatom)%b/2.d0) + spinrot(1,1)=CONJG(spinrot(2,2)) + ELSE + factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 + spinrot(1,1)=EXP(CMPLX(0.d0,factor))* + & DCOS(rotloc(iatom)%b/2.d0) + spinrot(2,2)=CONJG(spinrot(1,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 + spinrot(1,2)=EXP(CMPLX(0.d0,factor))* + & DSIN(rotloc(iatom)%b/2.d0) + spinrot(2,1)=-CONJG(spinrot(1,2)) + ENDIF +C Printing the transformation informations + DO m=1,2 + WRITE(oupartial,*) REAL(spinrot(m,1:2)) + ENDDO + DO m=1,2 + WRITE(oupartial,*) AIMAG(spinrot(m,1:2)) + ENDDO + DEALLOCATE(spinrot) +C Without SO, only the rotation matrix in orbital space is necessary. + ELSE +C In this case, the Rloc matrix is merely identity. + WRITE(oupartial,*) 1.d0 + WRITE(oupartial,*) 0.d0 + ENDIF +C Printing the time inversion flag if the calculation is spin-polarized (ifSP=1) + IF (ifSP) THEN + timeinvflag=0 + IF (rotloc(iatom)%timeinv) timeinvflag=1 + WRITE(oupartial,'(i6)') timeinvflag + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used. + DO m=1,2*(2*l+1) + WRITE(oupartial,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(oupartial,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO +C Printing if the transforamtion included a time-reversal operation. + timeinvflag =0 + IF (rotloc(iatom)%timeinv) timeinvflag=1 + WRITE(oupartial,'(i6)') timeinvflag +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrices are considered. +C The spin is not a good quantum number, so the whole representation is used. + DO m=1,2*(2*l+1) + WRITE(oupartial,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(oupartial,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,1:2*(2*l+1))) + ENDDO + ELSE +C The calculation is either spin-polarized without SO or paramagnetic. +C The spin is a good quantum number and irep are possible. + DO m=-l,l + WRITE(oupartial,*) REAL(rotloc(iatom)% + & rotrep(l)%mat(m,-l:l)) + ENDDO + DO m=-l,l + WRITE(oupartial,*) AIMAG(rotloc(iatom)% + & rotrep(l)%mat(m,-l:l)) + ENDDO + END IF ! End of the ifSO if-then-else +C Printing if the transformation included a time-reversal operation. + IF (ifSP) THEN + timeinvflag =0 + IF (rotloc(iatom)%timeinv) timeinvflag=1 + WRITE(oupartial,'(i6)') timeinvflag + END IF + END IF ! End of the ifmixing if-then-else +C for each included orbital iorb, the transformation Rloc is described by : +C - the real part of the submatrix associated to "iorb" +C - the imaginary part of the submatrix associated to "iorb" +C - a flag which states if a time reversal operation is included in the transformation (if SP only ) +C + END DO ! End of the iorb loop +C +C +C ============================== +C Writing the file case.sympar : +C ============================== +C + WRITE(buf,'(a)')'Writing the file case.sympar...' + CALL printout(0) +C +C ---------------------------------------------------------- +C Description of the general informations about the system : +C ---------------------------------------------------------- + WRITE(ousympar,'(2(i6,x))') nsym, natom +C nysm is the total number of symmetries of the system +C natom is the total number of atom in the unit cell +C +C ------------------------------------------------------------------- +C Description of the permutation matrix associated to each symmetry : +C ------------------------------------------------------------------- + DO is=1,nsym + WRITE(ousympar,'(100(i6,x))') srot(is)%perm + ENDDO +C +C ------------------------------------------------------------ +C Description of the time-reversal property for each symmetry : +C ------------------------------------------------------------ + IF (ifSP) THEN + ALLOCATE(timeflag(nsym)) + timeflag=0 + DO isym=1,nsym + IF (srot(isym)%timeinv) timeflag(isym)= 1 + ENDDO + WRITE(ousympar,'(100(i6,x))') timeflag(1:nsym) + DEALLOCATE(timeflag) +C When the calculation is spin-polarized (with SO), a flag which states +C if a time reversal operation is included in the transformation isym is written. + ENDIF +C +C ------------------------------------------------------------------------------------------- +C Description of the representation matrices of each symmetry for all the included orbitals : +C ------------------------------------------------------------------------------------------- + DO isym=1,nsym + DO iorb=1,norb + isrt=orb(iorb)%sort + l=orb(iorb)%l +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF(l==0) THEN +C For the s-orbitals, the only irep possible is the matrix itself. + IF (ifSP.AND.ifSO) THEN +C If SO is taken into account, spinor rotation matrix is considered. + ALLOCATE(spinrot(1:2,1:2)) + spinrot(:,:)=0.d0 + IF (srot(isym)%timeinv) THEN +C In this case, the Euler angle Beta is Pi. The spinor rotation matrix is block-diagonal, +C since the time-reversal operator is included in the definition of the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (g-a) if beta=Pi. +C Up/up and Dn/dn terms + spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(2,2)=CONJG(spinrot(1,1)) +C spinrot(1,1) = -exp(i(alpha-gamma)/2) ; spinrot(2,2) = -exp(-i(alpha-gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. + ELSE +C In this case, the Euler angle Beta is 0. The spinor rotation matrix is block-diagonal, +C No time-reversal treatment was applied to the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (a+g) if beta=0. +C Up/up and Dn/dn terms + spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(2,2)=CONJG(spinrot(1,1)) +C spinrot(1,1) = -exp(-i(alpha+gamma)/2) ; spinrot(2,2) = -exp(i(alpha-gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. + END IF +C Printing the transformation informations + DO m=1,2 + WRITE(ousympar,*) REAL(spinrot(m,1:2)) + ENDDO + DO m=1,2 + WRITE(ousympar,*) AIMAG(spinrot(m,1:2)) + ENDDO +C + DEALLOCATE(spinrot) +C Without SO, only the rotation matrix in orbital space is necessary. + ELSE +C In this case, the Rloc matrix is merely identity. + WRITE(ousympar,*) 1.d0 + WRITE(ousympar,*) 0.d0 + ENDIF +C +C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ). +C --------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the SO is necessary considered, spinor rotation matrices are used. + DO m=1,2*(2*l+1) + WRITE(ousympar,*) REAL(srot(isym)% + & rotrep(l,isrt)%mat(m,1:2*(2*l+1))) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ousympar,*) AIMAG(srot(isym)% + & rotrep(l,isrt)%mat(m,1:2*(2*l+1))) + ENDDO +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE + IF (ifSP.AND.ifSO) THEN +C If the calculation is spin-polarized with SO, spinor rotation matrices are considered. +C The spin is not a good quantum number, so the whole representation is used. + ALLOCATE(spinrot(1:2*(2*l+1),1:2*(2*l+1))) + spinrot(:,:)=0.d0 + IF (srot(isym)%timeinv) THEN +C In this case, the Euler angle Beta is Pi. The spinor rotation matrix is block-diagonal, +C since the time-reversal operator is included in the definition of the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (g-a) in this case. +C Up/up block : + ephase=EXP(CMPLX(0.d0,factor)) +C AS a result, ephase = -exp(i(alpha-gamma)/2) + spinrot(1:2*l+1,1:2*l+1)= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) +C Dn/dn block : + ephase=CONJG(ephase) +C Now, ephase = -exp(-i(alpha-gamma)/2) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) + ELSE +C In this case, the Euler angle Beta is 0. The spinor rotation matrix is block-diagonal, +C No time-reversal treatment was applied to the transformation. +C + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is 2pi-(alpha+gamma) in this case. +C Up/up block : + ephase=EXP(CMPLX(0.d0,factor)) +C As a result, ephase = -exp(-i(alpha+gamma)/2) + spinrot(1:2*l+1,1:2*l+1)= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) +C Dn/dn block : + ephase=CONJG(ephase) +C Now, ephase = -exp(i(alpha+gamma)/2) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) + END IF +C Printing the transformation informations + DO m=1,2*(2*l+1) + WRITE(ousympar,*) REAL(spinrot(m,1:2*(2*l+1)) ) + ENDDO + DO m=1,2*(2*l+1) + WRITE(ousympar,*) AIMAG(spinrot(m,1:2*(2*l+1)) ) + ENDDO +C + DEALLOCATE(spinrot) +C In the other cases (spin-polarized without SO or paramagnetic), only the rotation matrix in orbital space is necessary. + ELSE + DO m=-l,l + WRITE(ousympar,*) REAL(srot(isym)% + & rotrep(l,isrt)%mat(m,-l:l)) + ENDDO + DO m=-l,l + WRITE(ousympar,*) AIMAG(srot(isym)% + & rotrep(l,isrt)%mat(m,-l:l)) + ENDDO + END IF ! End of the ifSO if-then-else + END IF ! End of the ifmixing if-then-else + END DO ! End of the iorb loop + END DO ! End of the isym loop +C for each symmetry and each included orbital iorb, is described : +C - the real part of the matrix associated to "isym" for the "iorb" +C - the imaginary part of the matrix associated to "isym" for the "iorb" +C +C --------------------------------------------------------------------- +C Description of the time reversal operator for each included orbital : +C --------------------------------------------------------------------- +C This description occurs only if the computation is paramagnetic (ifSP=0) + IF (.not.ifSP) THEN + DO iorb=1,norb + l=orb(iorb)%l + isrt=orb(iorb)%sort +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s-orbitals, the only basis considered is the complex basis. + WRITE(ousympar,*) 1.d0 + WRITE(ousympar,*) 0.d0 +C +C If the basis representation can be reduce to the up/up block (basis without "mixing"). +C -------------------------------------------------------------------------------------- + ELSE +C Calculation of the time-reversal operator + ALLOCATE(time_op(-l:l,-l:l)) + time_op(:,:)=0.d0 + DO m=-l,l + time_op(m,m)=1.d0 + ENDDO +C time_op is Identity. + CALL timeinv_op(time_op,(2*l+1),l,isrt) +C time_op is now the time-reversal operator in the desired basis ({new_i}) +C + DO m=-l,l + WRITE(ousympar,*) REAL(time_op(m,-l:l)) + ENDDO + DO m=-l,l + WRITE(ousympar,*) AIMAG(time_op(m,-l:l)) + ENDDO + DEALLOCATE(time_op) + END IF ! End of the l if-then-else + END DO ! End of the icrorb loop + END IF ! End of the ifsp if-then-else +C for each included orbital iorb, the time-reversal operator is described by : +C - its real part +C - its imaginary part +C + RETURN + END + + + diff --git a/fortran/dmftproj/read_k_list.f b/fortran/dmftproj/read_k_list.f new file mode 100644 index 00000000..4cda7076 --- /dev/null +++ b/fortran/dmftproj/read_k_list.f @@ -0,0 +1,98 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE read_k_list +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine reads the labels of high-symmetry points %% +C %% along the k-path chosen for plotting the k-resolved spectral %% +C %% function. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C --------------------------- + USE bands + USE file_names + IMPLICIT NONE + CHARACTER(len=100) :: buf + INTEGER :: ilab, pos, i +C +C ======================================================================== +C Determination of the total number of labels and the number of k-points : +C ======================================================================== + buf=' ' + nlab=0 + pos=0 +C nlab will count the number of labels met. +C pos will count the number of lines +C (which is also the number of k-points along the k-path) + DO WHILE (buf(1:3).NE.'END') + READ(iuklist,'(a)') buf + pos=pos+1 + IF(buf(1:1).NE.' ') THEN + nlab=nlab+1 + ENDIF + ENDDO +C pos is now the number of line of the file. +C nlab is the number of labels, includind the label 'END' +C +C nkband = number of k-points along the k-path. + nkband=pos-1 +C The label 'END' must not be taken into account + nlab=nlab-1 +C The last line of the file case.klist_band contains "END". +C So the while loop can have an end too. +C +C ============================= +C Determination of the labels : +C ============================= + ALLOCATE(labels(nlab)) +C The file case.klist_band is read again. + REWIND(iuklist) + ilab=0 + DO pos=1,nkband + READ(iuklist,'(a)') buf + IF(buf(1:1).NE.' ') THEN + ilab=ilab+1 + labels(ilab)%pos=pos +C labels(ilab)%pos is the number of the corresponding k-point + i=INDEX(buf,' ') +C determination of the size of buf +C (index is a function which finds the index of ' ' in buf) + labels(ilab)%kname=' ' + labels(ilab)%kname(1:i)=buf(1:i) +C labels(ilab)%kname is the corresponding label + ENDIF + ENDDO +C ====================================== +C Printing the labels read for testing : +C ====================================== + WRITE(*,*) nkband + WRITE(*,*)'nlab = ', nlab + DO i=1,nlab + WRITE(*,*) i, labels(i)%pos, labels(i)%kname + ENDDO +C + RETURN + END + diff --git a/fortran/dmftproj/readcomline.f b/fortran/dmftproj/readcomline.f new file mode 100644 index 00000000..60f0675e --- /dev/null +++ b/fortran/dmftproj/readcomline.f @@ -0,0 +1,105 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE readcomline +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine reads and process the command line options %% +C %% (Only -so, -sp and -band are the possible ones). %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data + USE prnt + IMPLICIT NONE + CHARACTER(len=100) :: buf1 + CHARACTER(len=100), DIMENSION(:), ALLOCATABLE :: flags + INTEGER :: i1, iargc, iarg + LOGICAL :: ifError +C Process the command line : +C --------------------------- + iarg=iargc() + ALLOCATE(flags(iarg)) + ifSP=.FALSE. + ifSO=.FALSE. + ifBAND=.FALSE. + ifError=.FALSE. + DO i1=1,iarg + CALL getarg(i1,buf1) + READ(buf1,*)flags(i1) + flags(i1)=ADJUSTL(flags(i1)) + CALL makelowcase(flags(i1)) + SELECT CASE(flags(i1)(1:5)) + CASE('-sp ') + ifSP=.TRUE. + CASE('-so ') + ifSO=.TRUE. + CASE('-band') + ifBAND=.TRUE. + CASE DEFAULT + ifError=.TRUE. + EXIT + END SELECT + ENDDO +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the options are not recognized. +C ------------------------- +C + IF (ifError) THEN + WRITE(6,'(a,a,a)')'Command line option: ',flags(i1)(1:5), + & ' is not recognized.' + WRITE(6,'(a)')'END OF THE PRGM' + STOP + ENDIF +C --------------------------------------------------------------------------------------- + DEALLOCATE(flags) +C + RETURN + END + + SUBROUTINE makelowcase(string) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine modifies the input string into low case %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + IMPLICIT NONE + CHARACTER*26 :: upperabc + CHARACTER*26 :: lowabc + CHARACTER* (*) string + INTEGER :: i,k + PARAMETER(upperabc='ABCDEFHGIJKLMNOPQRSTUVWXYZ') + PARAMETER(lowabc='abcdefhgijklmnopqrstuvwxyz') + DO i=1,len(string) + DO k=1,26 + IF(string(i:i)==upperabc(k:k)) string(i:i)=lowabc(k:k) + ENDDO + ENDDO + RETURN + END + + diff --git a/fortran/dmftproj/rot_dens.f b/fortran/dmftproj/rot_dens.f new file mode 100644 index 00000000..32e6261e --- /dev/null +++ b/fortran/dmftproj/rot_dens.f @@ -0,0 +1,239 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE rotdens_mat(Dmat,orbit,norbit) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine applies to each density matrix in Dmat %% +C %% the transformation to go from the global coordinates to the %% +C %% local coordinates associated to the considered orbital. %% +C %% %% +C %% This version can be used for SO computations. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ---------------------------- + USE common_data + USE projections + USE symm + USE reps + IMPLICIT NONE + INTEGER :: norbit + TYPE(matrix), DIMENSION(nsp,norbit) :: Dmat + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: rot_dmat + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: tmp_mat + COMPLEX(KIND=8):: ephase + REAL(KIND=8):: factor + TYPE(orbital), DIMENSION(norbit) :: orbit + INTEGER :: iatom, isrt, iorb, is, is1, l, i, m +C +C + DO iorb=1,norbit + l=orbit(iorb)%l + isrt=orbit(iorb)%sort + iatom=orbit(iorb)%atom +C + IF(ifSP.AND.ifSO) THEN +C In this case, the complete spinor rotation approach (matrices of size 2*(2*l+1) ) is used for rotloc. + IF (l==0) THEN +C ------------------------------------------------------------------------------------------------------------ +C For the s orbital, the spinor rotation matrix will be constructed directly from the Euler angles a,b and c : +C ------------------------------------------------------------------------------------------------------------ +C Up/dn and Dn/up terms + ALLOCATE(tmp_mat(1:2,1:2)) + ALLOCATE(rot_dmat(1:2,1:2)) + IF (rotloc(iatom)%timeinv) THEN + factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 + tmp_mat(2,1)=EXP(CMPLX(0.d0,factor))* + & DCOS(rotloc(iatom)%b/2.d0) + tmp_mat(1,2)=-CONJG(tmp_mat(2,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 + tmp_mat(2,2)=-EXP(CMPLX(0.d0,factor))* + & DSIN(rotloc(iatom)%b/2.d0) + tmp_mat(1,1)=CONJG(tmp_mat(2,2)) +C definition of the total density matrix + rot_dmat(1,1)=Dmat(1,iorb)%mat(1,1) + rot_dmat(2,2)=Dmat(2,iorb)%mat(1,1) + rot_dmat(1,2)=Dmat(3,iorb)%mat(1,1) + rot_dmat(2,1)=Dmat(4,iorb)%mat(1,1) +C going to the local basis + rot_dmat(1:2,1:2)=CONJG(MATMUl( + & rot_dmat(1:2,1:2),tmp_mat(1:2,1:2))) + rot_dmat(1:2,1:2)=MATMUl( + & TRANSPOSE(tmp_mat(1:2,1:2)), + & rot_dmat(1:2,1:2)) + ELSE + factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 + tmp_mat(1,1)=EXP(CMPLX(0.d0,factor))* + & DCOS(rotloc(iatom)%b/2.d0) + tmp_mat(2,2)=CONJG(tmp_mat(1,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 + tmp_mat(1,2)=EXP(CMPLX(0.d0,factor))* + & DSIN(rotloc(iatom)%b/2.d0) + tmp_mat(2,1)=-CONJG(tmp_mat(1,2)) +C definition of the total density matrix + rot_dmat(1,1)=Dmat(1,iorb)%mat(1,1) + rot_dmat(2,2)=Dmat(2,iorb)%mat(1,1) + rot_dmat(1,2)=Dmat(3,iorb)%mat(1,1) + rot_dmat(2,1)=Dmat(4,iorb)%mat(1,1) +C going to the local basis + rot_dmat(1:2,1:2)=MATMUl( + & TRANSPOSE(CONJG(tmp_mat(1:2,1:2))), + & rot_dmat(1:2,1:2)) + rot_dmat(1:2,1:2)=MATMUl( + & rot_dmat(1:2,1:2),tmp_mat(1:2,1:2)) + ENDIF + DEALLOCATE(tmp_mat) +C storing in Dmat + Dmat(1,iorb)%mat(1,1)=rot_dmat(1,1) + Dmat(2,iorb)%mat(1,1)=rot_dmat(2,2) + Dmat(3,iorb)%mat(1,1)=rot_dmat(1,2) + Dmat(4,iorb)%mat(1,1)=rot_dmat(2,1) + DEALLOCATE(rot_dmat) + ELSE +C ----------------------------------------------------------------------------------------------------- +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) : +C ----------------------------------------------------------------------------------------------------- + IF (reptrans(l,isrt)%ifmixing) THEN +C We use the complete spin-space representation, so no trick on indices is necessary. +C +C Application of the operation inverse(Rloc).Dmat.(Rloc) : +C ------------------------------------------------------- + IF (rotloc(iatom)%timeinv) THEN +C In this case, the operators is antiunitary [ inverse(R)=transpose(R) ] + Dmat(1,iorb)%mat(:,:)=CONJG( + = MATMUL(Dmat(1,iorb)%mat(:,:), + & rotloc(iatom)%rotrep(l)%mat(:,:) )) + Dmat(1,iorb)%mat(:,:)= + = MATMUL(TRANSPOSE( rotloc(iatom)% + & rotrep(l)%mat(:,:) ),Dmat(1,iorb)%mat(:,:) ) +C Dmat_{local} = inverse(Rloc) Dmat_{global}* Rloc* +C Dmat_{local} = transpose(Rloc) Dmat_{global}* Rloc* + ELSE +C In this case, all the operators are unitary [ inverse(R)=transpose(conjugate(R)) ] + Dmat(1,iorb)%mat(:,:)= + = MATMUL(Dmat(1,iorb)%mat(:,:), + & rotloc(iatom)%rotrep(l)%mat(:,:) ) + Dmat(1,iorb)%mat(:,:)= + = MATMUL(TRANSPOSE(CONJG( rotloc(iatom)% + & rotrep(l)%mat(:,:) )),Dmat(1,iorb)%mat(:,:) ) +C Dmat_{local} = Dmat_{global} +C Dmat_{local} = inverse(Rloc) Dmat_{global} Rloc + ENDIF +C + ELSE +C ---------------------------------------------------------------------------------------------- +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) : +C ---------------------------------------------------------------------------------------------- +C definition of the total density matrix + ALLOCATE(rot_dmat(1:2*(2*l+1),1:2*(2*l+1))) + rot_dmat(1:(2*l+1),1:(2*l+1))= + & Dmat(1,iorb)%mat(-l:l,-l:l) + rot_dmat(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + & Dmat(2,iorb)%mat(-l:l,-l:l) + rot_dmat(1:(2*l+1),2*l+2:2*(2*l+1))= + & Dmat(3,iorb)%mat(-l:l,-l:l) + rot_dmat(2*l+2:2*(2*l+1),1:(2*l+1))= + & Dmat(4,iorb)%mat(-l:l,-l:l) + IF (rotloc(iatom)%timeinv) THEN +C In this case, the operator is antiunitary [ inverse(R)=transpose(R) ] + rot_dmat(1:2*(2*l+1),1:2*(2*l+1))=CONJG( + = MATMUL(rot_dmat(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(iatom)%rotrep(l) + & %mat(1:2*(2*l+1),1:2*(2*l+1)) )) + rot_dmat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(TRANSPOSE( rotloc(iatom)% + & rotrep(l)%mat(1:2*(2*l+1),1:2*(2*l+1)) ), + & rot_dmat(1:2*(2*l+1),1:2*(2*l+1)) ) +C Dmat_{local} = inverse(Rloc) Dmat_{global}* Rloc* +C Dmat_{local} = transpose(Rloc) Dmat_{global}* Rloc* + ELSE +C In this case, all the operators are unitary [ inverse(R)=transpose(conjugate(R)) ] + rot_dmat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(rot_dmat(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(iatom)%rotrep(l) + & %mat(1:2*(2*l+1),1:2*(2*l+1)) ) + rot_dmat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(TRANSPOSE(CONJG( rotloc(iatom)% + & rotrep(l)%mat(1:2*(2*l+1),1:2*(2*l+1)) )), + & rot_dmat(1:2*(2*l+1),1:2*(2*l+1)) ) +C Dmat_{local} = Dmat_{global} +C Dmat_{local} = inverse(Rloc) Dmat_{global} Rloc + ENDIF +C storing in dmat again + Dmat(1,iorb)%mat(-l:l,-l:l)= + & rot_dmat(1:(2*l+1),1:(2*l+1)) + Dmat(2,iorb)%mat(-l:l,-l:l)= + & rot_dmat(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1)) + Dmat(3,iorb)%mat(-l:l,-l:l)= + & rot_dmat(1:(2*l+1),2*l+2:2*(2*l+1)) + Dmat(4,iorb)%mat(-l:l,-l:l)= + & rot_dmat(2*l+2:2*(2*l+1),1:(2*l+1)) + DEALLOCATE(rot_dmat) + ENDIF ! End of the if mixing if-then-else + ENDIF ! End of the if "l=0" if-then-else + ELSE +C ------------------------------------------------------------------------------ +C The s-orbitals are a particular case of a "non-mixing" basis and is invariant. +C ------------------------------------------------------------------------------ + IF(l==0) CYCLE +C ---------------------------------------------------------------------------------------------- +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) : +C ---------------------------------------------------------------------------------------------- + ALLOCATE(rot_dmat(-l:l,-l:l)) + DO is=1,nsp + rot_dmat=0.d0 +C +C Application of the operation inverse(Rloc).Dmat.(Rloc) : +C ------------------------------------------------------- +C In this case, (either a paramagnetic calculation or a spin-polarized one +C but the symmetry operation does not change the magntization direction) +C all the operators are unitary [ inverse(R)=transpose(conjugate(R)) ] + rot_dmat(-l:l,-l:l)= + = MATMUL(Dmat(is,iorb)%mat(-l:l,-l:l), + & rotloc(iatom)%rotrep(l)%mat(-l:l,-l:l) ) + rot_dmat(-l:l,-l:l)= + = MATMUL(TRANSPOSE(CONJG( rotloc(iatom)% + & rotrep(l)%mat(-l:l,-l:l) )), + & rot_dmat(-l:l,-l:l) ) +C rotmat_{local} = rotmat_{global} +C rotmat_{local} = inverse(Rloc) rotmat_{global} Rloc +C +C Storing the new value in Dmat : +C ------------------------------- + Dmat(is,iorb)%mat(-l:l,-l:l)=rot_dmat(-l:l,-l:l) + ENDDO + DEALLOCATE(rot_dmat) +C + ENDIF ! End of the ifSO-ifSP if-then-else + ENDDO ! End of the iorb loop +C + RETURN + END + + + + + diff --git a/fortran/dmftproj/rot_projectmat.f b/fortran/dmftproj/rot_projectmat.f new file mode 100644 index 00000000..df3294ca --- /dev/null +++ b/fortran/dmftproj/rot_projectmat.f @@ -0,0 +1,72 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE rot_projectmat(mat,l,bottom,top,jatom,isrt) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine makes the transformation from local to global %% +C %% frame coordinates for the matrices mat in agreement with %% +C %% the atom j considered. %% +C %% %% +C %% mat SHOULD BE IN THE COMPLEX SPHERICAL HARMONICS BASIS. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE almblm_data, ONLY : nk + USE common_data + USE symm + IMPLICIT NONE + INTEGER,INTENT(IN) :: l, bottom, top, jatom, isrt + COMPLEX(KIND=8), DIMENSION(-l:l,bottom:top) :: mat + COMPLEX(KIND=8), DIMENSION(-l:l,bottom:top) :: mattmp + COMPLEX(KIND=8), DIMENSION(1:2*l+1,1:2*l+1) :: rot_dmat + INTEGER :: is, ik, isym, lm, lms, ind1, ind2, m +C + DO m=-l,l + mattmp(m,bottom:top)= mat(m,bottom:top) + END DO +C mat is the projector in the local frame (spherical harmonic basis). +C +C The subroutine lapw2 has actually made the computation in the local frame +C BUT with considering the up and the dn elements in the global frame (no rotation in spin-space), +C That's why we have to make the computation only in the spin-space to put entirely the matrix mat in the global frame. +C Moreover, no time-reversal symmetry should be taken into account, since the true "rotloc" matrix is considered in lapw2 (-alm). +C +C The transformation is thus simply achieved by performing the multiplication by rotloc = +C (use of the subroutine dmat) + rot_dmat=0.d0 + CALL dmat(l,rotloc(jatom)%a,rotloc(jatom)%b, + & rotloc(jatom)%g, + & REAL(rotloc(jatom)%iprop,KIND=8),rot_dmat,2*l+1) +C Performing the rotation + mattmp(-l:l,bottom:top)= + = MATMUL(rot_dmat(1:2*l+1,1:2*l+1), + & mattmp(-l:l,bottom:top)) +C The variable mattmp is then the projector in the global frame (spherical harmonic basis). +C The resulting matrix is stored in mat. + mat(-l:l,bottom:top)=mattmp(-l:l,bottom:top) +C + RETURN + END + diff --git a/fortran/dmftproj/set_ang_trans.f b/fortran/dmftproj/set_ang_trans.f new file mode 100644 index 00000000..e6b2493d --- /dev/null +++ b/fortran/dmftproj/set_ang_trans.f @@ -0,0 +1,538 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE set_ang_trans +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets up the matrices for transformation between %% +C %% the default complex spherical harmonics used in Wien2k and an %% +C %% angular basis chosen, for each orbital of each atom. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data + USE file_names + USE reps + USE prnt + IMPLICIT NONE + CHARACTER(len=150) :: fullpath + CHARACTER(len=250) :: buf1 + CHARACTER(len=25) :: basis_file + CHARACTER(len=1) :: repsign + INTEGER, DIMENSION(2*(2*lmax+1)) :: degrep + REAL(KIND=8), DIMENSION(:), ALLOCATABLE :: rtrans,itrans + INTEGER :: m, l, m1, irep, isrt, ind, ind1, ind2 + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: tempmat + LOGICAL :: flag +C +C + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a)')'Basis representation for each sort.' + CALL printout(0) + CALL printout(0) +C ================================= +C Creation of the reptrans matrix : +C ================================= +C +C For the s-electrons : no transformation is necessary (it's always the scalar 1) + ALLOCATE(reptrans(1:lmax,1:nsort)) +C Definition of the size of reptrans (size lmax*nsort) +C Each element of this table is an "ang_bas" element, which will be defined below. + DO isrt=1,nsort +C ----------------------------------------------- +C Case of a representation in the complex basis : +C ----------------------------------------------- + IF (defbasis(isrt)%typebasis(1:7)=='complex') THEN + DO l=1,lmax + IF (lsort(l,isrt)==0) THEN +C The considered orbital is not included, all the fields are set up to default value. + reptrans(l,isrt)%nreps=1 + ALLOCATE(reptrans(l,isrt)%dreps(1)) + ALLOCATE(reptrans(l,isrt)%transmat(1,1)) + reptrans(l,isrt)%transmat=0d0 + reptrans(l,isrt)%dreps(1)=0 + reptrans(l,isrt)%ifmixing=.FALSE. + ELSE +C The considered orbital is included. + reptrans(l,isrt)%nreps=1 + ALLOCATE(reptrans(l,isrt)%dreps(1)) + ALLOCATE(reptrans(l,isrt)%transmat(-l:l,-l:l)) + reptrans(l,isrt)%transmat=0d0 + reptrans(l,isrt)%dreps(1)=2*l+1 + reptrans(l,isrt)%ifmixing=.FALSE. + DO m=-l,l + reptrans(l,isrt)%transmat(m,m)=1d0 + ENDDO +C In this case, the transformation matrix is just the Identity (hence 1 irep). +C Spin up and Spin down states are not mixed in the basis representation. + ENDIF + ENDDO +C --------------------------------------------- +C Case of a representation in the cubic basis : +C --------------------------------------------- + ELSEIF (defbasis(isrt)%typebasis(1:5)=='cubic') THEN + DO l=1,lmax + IF (lsort(l,isrt)==0) THEN +C The considered orbital is not included, all the fields are set up to default value. + reptrans(l,isrt)%nreps=1 + ALLOCATE(reptrans(l,isrt)%dreps(1)) + ALLOCATE(reptrans(l,isrt)%transmat(1,1)) + reptrans(l,isrt)%transmat=0d0 + reptrans(l,isrt)%dreps(1)=0 + reptrans(l,isrt)%ifmixing=.FALSE. + ELSE +C The considered orbital is included. +C The cubic basis is described in the format transpose(P) where P is the usual matrix +C of the eigenvectors of a matrix D ( D.P=Delta.P with Delta diagonal or P=). +C In other words, each line of the file describes the coefficient of the "new basis vector" +C in the basis { |l,-l,up>,...|l,l,up>,|l,-l,dn>,...|l,l,dn> }. +C The transformation matrices are stored in the directory SRC_templates, the variable "fullpath" +C must be updated if this prgm is copied. + ALLOCATE(reptrans(l,isrt)%transmat(-l:l,-l:l)) + ALLOCATE(rtrans(-l:l)) + ALLOCATE(itrans(-l:l)) +C write(*,*)fullpath + IF (l==1) CALL + & set_harm_file(fullpath,'case.cf_p_cubic') +C standard cubic representation of p electrons : px,py,pz + IF (l==2) CALL + & set_harm_file(fullpath,'case.cf_d_eg_t2g') +C standard cubic representation of d-electrons : dz2, dx2-y2, dxy, dxz,dyz (Wien-convention for the phase) + IF (l==3) CALL + & set_harm_file(fullpath,'case.cf_f_mm2') +C mm2 representation of the f electrons (standard definition with complex coefficients) +C +C Reading of the file + OPEN(iumatfile,file=fullpath,status='old') + ind=-l + irep=0 + DO m=-l,l + READ(iumatfile,'(a)')buf1 + READ(buf1(1:1),'(a)')repsign + IF(repsign=='*') THEN +C Finding the different ireps in the new basis (a "*" means the end of an irep) + irep=irep+1 + degrep(irep)=m-ind+1 + ind=m+1 + ENDIF + READ(buf1(2:250),*)(rtrans(m1),itrans(m1),m1=-l,l) +C The line of the file is stored in the column of reptrans, which is temporarly "P". + reptrans(l,isrt)%transmat(-l:l,m)= + & CMPLX(rtrans(-l:l),itrans(-l:l)) + ENDDO + reptrans(l,isrt)%transmat(-l:l,-l:l)= + = TRANSPOSE(CONJG(reptrans(l,isrt)%transmat(-l:l,-l:l))) +C reptrans%transmat = inverse(P) = , the transformation matrix from complex basis to the cubic one. +C ( inverse(P) is the decomposition of the complex basis in the new basis...) + reptrans(l,isrt)%nreps=irep + ALLOCATE(reptrans(l,isrt)%dreps(irep)) + reptrans(l,isrt)%dreps(1:irep)=degrep(1:irep) + reptrans(l,isrt)%ifmixing=.FALSE. +C reptrans%nreps = the total number of ireps in the cubic basis +C reptrans%dreps = table of the size of the different ireps +C reptrans%ifmixing = .FALSE. because Spin up and Spin down states are not mixed in the basis representation. + CLOSE(iumatfile) + DEALLOCATE(rtrans) + DEALLOCATE(itrans) + ENDIF + ENDDO +C --------------------------------------------------------- +C Case of a representation defined in an added input file : +C --------------------------------------------------------- + ELSEIF (defbasis(isrt)%typebasis(1:8)=='fromfile') THEN + basis_file=defbasis(isrt)%sourcefile + OPEN(iumatfile,file=basis_file,status='old') + DO l=1,lmax + IF (lsort(l,isrt)==0) THEN +C The considered orbital is not included, all the fields are set up to default value. + reptrans(l,isrt)%nreps=1 + ALLOCATE(reptrans(l,isrt)%dreps(1)) + ALLOCATE(reptrans(l,isrt)%transmat(1,1)) + reptrans(l,isrt)%transmat=0d0 + reptrans(l,isrt)%dreps(1)=0 + ELSE +C The considered orbital is included. +C The new basis is described in the format transpose(P) where P is the usual matrix +C of the eigenvectors of a matrix D ( D.P=Delta.P with Delta diagonal or P=). +C In other words, each line of the file describes the coefficient of the "new basis vector" +C in the basis { |l,-l,up>,...|l,l,up>,|l,-l,dn>,...|l,l,dn> }. +C The transformation matrices are stored in the directory SRC_templates, the variable "fullpath" +C must be updated if this prgm is copied. + ind=1 + irep=0 + ALLOCATE(tempmat(1:2*(2*l+1),1:2*(2*l+1))) + ALLOCATE(rtrans(1:2*(2*l+1))) + ALLOCATE(itrans(1:2*(2*l+1))) +C +C Reading of the file + DO m=1,2*(2*l+1) + READ(iumatfile,'(a)')buf1 + READ(buf1(1:1),'(a)')repsign + IF(repsign=='*') THEN +C Finding the different ireps in the new basis (a "*" means the end of an irep) + irep=irep+1 + degrep(irep)=m-ind+1 + ind=m+1 + ENDIF + READ(buf1(2:250),*)(rtrans(m1),itrans(m1), + & m1=1,2*(2*l+1)) + tempmat(1:2*(2*l+1),m)= + = CMPLX(rtrans(1:2*(2*l+1)),itrans(1:2*(2*l+1))) +C The lines of the read matrix are stored in the column of tempmat, which is then P. + ENDDO +C +C Determination if the basis mixes Spin up and Spin down states + flag=.TRUE. + ind1=1 + ind2=1 +C The "do while" loop stops when flag=FALSE or i=2*(l+1) + DO WHILE (flag.AND.(ind1.lt.2*(l+1))) + flag=flag.AND. + & (tempmat((2*l+1)+ind1,(2*l+1)+ind2)==tempmat(ind1,ind2)) + flag=flag.AND.(tempmat((2*l+1)+ind1,ind2)==0.d0) + flag=flag.AND.(tempmat(ind1,(2*l+1)+ind2)==0.d0) + IF (ind2==(2*l+1)) THEN + ind1=ind1+1 + ind2=1 + ELSE + ind2=ind2+1 + END IF + ENDDO + IF (flag) THEN +C If flag=TRUE (then i=2*l+2), the tempmat matrix is block diagonal in spin with +C the condition block up/up = block down/down. +C The Spin up and Spin down states are not mixed in the basis representation. + reptrans(l,isrt)%ifmixing=.FALSE. +C reptrans%ifmixing = .FALSE. because Spin up and Spin down states are not mixed in the basis representation. +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the basis description is not correct. +C ------------------------- +C + IF (SUM(degrep(1:irep/2)).ne.(2*l+1)) THEN + WRITE(buf,'(a,a,i2,a,i2,a)')'The basis description ', + & 'for isrt = ',isrt,' and l = ',l,' is not recognized.' + CALL printout(0) + WRITE(buf,'(a,a)')'Check the structure of the file ', + & defbasis(isrt)%sourcefile + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF +C --------------------------------------------------------------------------------------- +C + ALLOCATE(reptrans(l,isrt)%transmat(-l:l,-l:l)) + reptrans(l,isrt)%transmat(-l:l,-l:l)= + = tempmat(1:(2*l+1),1:(2*l+1)) + reptrans(l,isrt)%transmat(-l:l,-l:l)= + = TRANSPOSE(CONJG(reptrans(l,isrt)%transmat(-l:l,-l:l))) +C The up/up block is enough to describe the transformation (as for cubic or complex bases) +C reptrans%transmat = inverse(P) = +C inverse(P) is indeed the decomposition of the complex basis in the new basis. + reptrans(l,isrt)%nreps=irep/2 + ALLOCATE(reptrans(l,isrt)%dreps(reptrans(l,isrt)%nreps)) + reptrans(l,isrt)%dreps(1:reptrans(l,isrt)%nreps)= + = degrep(1:reptrans(l,isrt)%nreps) +C reptrans%nreps = the number of ireps in the desired basis for up spin +C reptrans%dreps = table of the size of the different ireps for up spin + ELSE +C If flag=FALSE, either the tempmat matrix either mixes Spin up and Spin down states +C or the representation basis for Spin up and Spin down states differ. +C In this case, it is not possible to reduce the description only to the up/up block. +C The whole tempmat matrix is necessary. +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the basis description is not correct. +C ------------------------- +C + IF (SUM(degrep(1:irep)).ne.(2*(2*l+1))) THEN + WRITE(buf,'(a,a,i2,a,i2,a)')'The basis description ', + & 'for isrt = ',isrt,' and l = ',l,' is not recognized.' + CALL printout(0) + WRITE(buf,'(a,a)')'Check the structure of the file ', + & defbasis(isrt)%sourcefile + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF +C --------------------------------------------------------------------------------------- +C + reptrans(l,isrt)%ifmixing=.TRUE. +C reptrans%ifmixing = .TRUE. because Spin up and Spin down states are mixed in the basis representation. + ALLOCATE(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1))) + reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1))= + = tempmat(1:2*(2*l+1),1:2*(2*l+1)) + reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1))= + = TRANSPOSE(CONJG(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)))) +C In this case, reptrans%transmat is a square matrix which ranges from 1 to 2*(2*l+1). +C reptrans%transmat = inverse(P) = +C inverse(P) is indeed the decomposition of the complex basis in the new basis. + reptrans(l,isrt)%nreps=irep + ALLOCATE(reptrans(l,isrt)%dreps(irep)) + reptrans(l,isrt)%dreps(1:irep)=degrep(1:irep) +C reptrans%nreps = the total number of ireps in the desired basis +C reptrans%dreps = table of the size of the different ireps +C +C Restriction for simplicity in the following (and for physical reasons) : +C a basis with ifmixing=.TRUE. is allowed only if the computation includes SO. + IF (.not.ifSO) THEN + WRITE(buf,'(a,a,i2,a,i2,a)')'The basis description ', + & 'for isrt = ',isrt,' and l = ',l, + & ' mixes up and down states.' + CALL printout(0) + WRITE(buf,'(a,a)')'This option can not ', + & 'be used in a computation without Spin-Orbit.' + CALL printout(0) + WRITE(buf,'(a,a)')'Modify the structure of the file ', + & defbasis(isrt)%sourcefile + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + END IF + END IF + DEALLOCATE(tempmat) + DEALLOCATE(rtrans) + DEALLOCATE(itrans) + ENDIF + ENDDO + CLOSE(iumatfile) +C ---------------------------------------------- +C Case of a wrong definition in the input file : +C ---------------------------------------------- + ELSE +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if the file has not the expected structure. +C ------------------------- +C + WRITE(buf,'(a,i2,a)')'The basis description for isrt = ', + & isrt,' is not recognized.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C --------------------------------------------------------------------------------------- +C + ENDDO +C +C +C =============================================== +C Printing the basis representation information : +C =============================================== +C + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + CALL printout(0) + WRITE(buf,'(a)')'-------------------------------------' + CALL printout(0) + WRITE(buf,'(a,i2,a)')'For the sort ',isrt,' :' + CALL printout(0) + IF (defbasis(isrt)%typebasis(1:7)=='complex') THEN +C ----------------------------------------------- +C Case of a representation in the complex basis : +C ----------------------------------------------- + WRITE(buf,'(a,i2,a)')'The atomic sort', isrt, + & ' is studied in the complex basis representation.' + CALL printout(0) + CALL printout(0) + ELSEIF (defbasis(isrt)%typebasis(1:5)=='cubic') THEN +C --------------------------------------------- +C Case of a representation in the cubic basis : +C --------------------------------------------- + WRITE(buf,'(a,i2,a)')'The atomic sort', isrt, + & ' is studied in the cubic basis representation.' + CALL printout(0) + CALL printout(0) + DO l=0,lmax +C The considered orbital is not included. + IF (lsort(l,isrt)==0) cycle +C Case of the s-electrons + IF (l==0) THEN + WRITE(buf,'(a,a,(F12.6))')'The basis for s-orbital ', + & 'is still',1.d0 + CALL printout(0) + ELSE +C Case of the other orbitals + WRITE(buf,'(a,i2,a,a,a)')'The basis for orbital l=',l, + & ' has the following properties :' + CALL printout(0) + WRITE(buf,'(a,i2)')' - number of ireps : ', + & reptrans(l,isrt)%nreps + CALL printout(0) + WRITE(buf,'(a,14(i2,x))')' - degree of each ireps : ', + & reptrans(l,isrt)%dreps(1:reptrans(l,isrt)%nreps) + CALL printout(0) + WRITE(buf,'(a,a,a)')'The transformation matrix is block', + & ' diagonal in the spin-space. The up/up and down/down', + & ' blocks are the same and defined as :' + CALL printout(0) +C The transformation matrix "P = " is displayed. + DO m=-l,l + WRITE(buf,'(7(2F12.6),x)') + & CONJG(reptrans(l,isrt)%transmat(-l:l,m)) + CALL printout(0) + ENDDO + CALL printout(0) + ENDIF + ENDDO + CALL printout(0) + ELSE +C --------------------------------------------------------- +C Case of a representation defined in an added input file : +C --------------------------------------------------------- + WRITE(buf,'(a,i2,a,a,a)')'The atomic sort', isrt, + & ' is studied in the basis representation', + & ' defined in the file ', + & defbasis(isrt)%sourcefile + CALL printout(0) + CALL printout(0) + DO l=0,lmax +C The considered orbital is not included. + IF (lsort(l,isrt)==0) cycle +C Case of the s-electrons + IF (l==0) THEN + WRITE(buf,'(a,a,(F12.6))')'The basis for s-orbital ', + & 'is still',1.d0 + CALL printout(0) + CALL printout(0) + ELSE +C Case of the other orbitals + WRITE(buf,'(a,i2,a)')'The basis for orbital l=',l, + & ' has the following properties :' + CALL printout(0) + WRITE(buf,'(a,i2)')' - number of ireps : ', + & reptrans(l,isrt)%nreps + CALL printout(0) + WRITE(buf,'(a,14(i2,x))')' - degree of each ireps : ', + & reptrans(l,isrt)%dreps(1:reptrans(l,isrt)%nreps) + CALL printout(0) + IF (reptrans(l,isrt)%ifmixing) THEN +C If the whole matrix description is necessary. + WRITE(buf,'(a,a)')'The transformation matrix mixes', + & ' up and down states in the spin-space' + CALL printout(0) + WRITE(buf,'(a,a)') ' and is defined as : ', + & '[ block 1 | block 2 ] with' + CALL printout(0) + WRITE(buf,'(a,a)') ' ', + & '[ block 3 | block 4 ]' + CALL printout(0) +C The transformation matrix "P = " is displayed. + WRITE(buf,'(a,i2,a)') 'For the block 1 :' + CALL printout(0) + DO m=1,2*l+1 + WRITE(buf,'(7(2F12.6),x)') + & CONJG(reptrans(l,isrt)%transmat(1:(2*l+1),m)) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') 'For the block 2 :' + CALL printout(0) + DO m=1,2*l+1 + WRITE(buf,'(7(2F12.6),x)') + & CONJG(reptrans(l,isrt)%transmat(2*l+2:2*(2*l+1),m)) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') 'For the block 3 :' + CALL printout(0) + DO m=2*l+2,2*(2*l+1) + WRITE(buf,'(7(2F12.6),x)') + & CONJG(reptrans(l,isrt)%transmat(1:(2*l+1),m)) + CALL printout(0) + ENDDO + WRITE(buf,'(a,i2,a)') 'For the block 4 :' + CALL printout(0) + DO m=2*l+2,2*(2*l+1) + WRITE(buf,'(7(2F12.6),x)') + & CONJG(reptrans(l,isrt)% + & transmat(2*l+2:2*(2*l+1),m)) + CALL printout(0) + ENDDO + ELSE +C If the matrix description can be reduced to its up/up block. + WRITE(buf,'(a,a,a)')'The transformation matrix is block', + & ' diagonal in the spin-space. The up/up and down/down', + & ' blocks are the same and defined as :' + CALL printout(0) +C The transformation matrix "P = " is displayed. + DO m=-l,l + WRITE(buf,'(7(2F12.6),x)') + & CONJG(reptrans(l,isrt)%transmat(-l:l,m)) + CALL printout(0) + ENDDO + ENDIF ! End of the ifmixing if-then-else + CALL printout(0) + ENDIF ! End of the l if-then-else + ENDDO ! End of the l loop + CALL printout(0) + ENDIF ! End of the basis description if-then-else + ENDDO ! End of the isrt loop +C + RETURN + END + + + SUBROUTINE set_harm_file(fullpath,filename) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets the fullpath variable %% +C %% Be careful, wien_path is defined in modules.f !!! %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data, ONLY : wien_path + USE prnt + IMPLICIT NONE + CHARACTER(len=*) :: filename, fullpath + CHARACTER(len=*), PARAMETER :: dir='SRC_templates' + INTEGER :: i1, i2, i, i3 +C + i1=LEN_TRIM(wien_path) + i2=LEN(dir) + i3=LEN(filename) + i=i1+i2+i3+2 + IF(LEN(fullpath) < i) THEN + WRITE(buf,'(a)') + & 'Characters required for the basis transformation ', + & ' filename is too long.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + STOP + ENDIF + fullpath=' ' + fullpath(1:i)=wien_path(1:i1)//'/'//dir//'/'//filename(1:i3) + END SUBROUTINE set_harm_file + + + diff --git a/fortran/dmftproj/set_projections.f b/fortran/dmftproj/set_projections.f new file mode 100644 index 00000000..0b5771a8 --- /dev/null +++ b/fortran/dmftproj/set_projections.f @@ -0,0 +1,724 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE set_projections(e1,e2) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets up the projection matrices in the energy %% +C %% window [e1,e2].Two types of projection can be defined : %% +C %% - The projectors for the correlated orbital %% +C %% only. (orb = iatom,is,m) %% +C %% (They are stored in the table pr_crorb) %% +C %% - The Theta projectors for all the orbitals %% +C %% (They are stored in the table pr_orb) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- +C + USE almblm_data + USE common_data + USE prnt + USE projections + USE reps + USE symm + IMPLICIT NONE +C + REAL(KIND=8) :: e1, e2 + INTEGER :: iorb, icrorb, ik, is, ib, m, l, lm, nbbot, nbtop + INTEGER :: isrt, n, ilo, iatom, i, imu, jatom, jorb,isym, jcrorb + LOGICAL :: included,param + COMPLEX(KIND=8), DIMENSION(:), ALLOCATABLE :: coeff + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: tmp_mat + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: tmp_matbis + COMPLEX(KIND=8), DIMENSION(:,:,:), ALLOCATABLE :: tmp_matn +C +C +C + WRITE(buf,'(a)')'Creation of the projectors...' + CALL printout(0) +C +C +C ====================================================================== +C Selection of the bands which lie in the chosen energy window [e1;e2] : +C ====================================================================== +C + kp(:,:)%included=.FALSE. +C the field kp%included = boolean which is .TRUE. when there is at least one band +C at this k-point whose energy eignevalue is in the energy window. + DO is=1,ns + DO ik=1,nk + included=.FALSE. + DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax + IF(.NOT.included.AND.kp(ik,is)%eband(ib) > e1.AND. + & kp(ik,is)%eband(ib).LE.e2) THEN +C If the energy eigenvalue E of the band ib at the k-point ik is such that e1 < E =< e2, +C then all the band with ib1>ib must be "included" in the computation and kp%nb_bot is initialized at the value ib. + included=.TRUE. + kp(ik,is)%nb_bot=ib + ELSEIF(included.AND.kp(ik,is)%eband(ib) > e2) THEN +C If the energy eigenvalue E of the current band ib at the k-point ik is such that E > e2 and all the previous +C band are "included", then the field kp%included = .TRUE. and kp%nb_top = ib-1 (the index of the previous band) + kp(ik,is)%nb_top=ib-1 + kp(ik,is)%included=.TRUE. + EXIT +C The loop on the band ib is stopped, since all the bands after ib have an energy > that of ib. + ELSEIF(ib==kp(ik,is)%nbmax.AND.kp(ik,is)%eband(ib) + & > e1.AND.kp(ik,is)%eband(ib).LE.e2) THEN +C If the energy eigenvalue E of the last band ib=kp%nbmax at the k-point ik is such that e1 < E =< e2 and all the +C previous bands are "included", then the band ib must be "included" and kp%nb_bot is initialized at the value kp%nbmax. + kp(ik,is)%nb_top=ib + kp(ik,is)%included=.TRUE. + ENDIF +C If the eigenvalues of the bands at the k-point ik are < e1 and included=.FALSE. +C of if the eigenvalues of the bands at the k-point ik are in the energy window [e1,e2] and included=.TRUE., +C nothing is done... + ENDDO ! End of the ib loop +C If all the eigenvalues of the bands at the k-point ik are not in the window, +C then kp%included remains at the value .FALSE. and the field kp%nb_top and kp%nb_bot are set to 0. + IF (.not.kp(ik,is)%included) THEN + kp(ik,is)%nb_bot=0 + kp(ik,is)%nb_top=0 + ENDIF + ENDDO ! End of the ik loop + ENDDO ! End of the is loop +C --------------------------------------------------------------------------------------- +C Checking of the input files if spin-polarized inputs and SO is taken into account: +C There should not be any difference between up and dn limits for each k-point. +C Printing a Warning if this is not the case. +C ------------------- +C + IF (ifSP.AND.ifSO) THEN + param=.TRUE. + DO ik=1,nk + param=param.AND.(kp(ik,1)%included.eqv.kp(ik,2)%included) + param=param.AND.(kp(ik,1)%nb_bot==kp(ik,2)%nb_bot) + param=param.AND.(kp(ik,1)%nb_top==kp(ik,2)%nb_top) + IF (.not.param) EXIT +C For a valid compoutation, the same k-points must be included for up and dn states, +C and the upper and lower limits must be the same in both case. + ENDDO + IF (.not.param) THEN + WRITE(buf,'(a,a)')'A Spin-orbit computation for this', + & ' compound is not possible with these input files.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF + ENDIF +C --------------------------------------------------------------------------------------- +C +C +C ================================================================== +C Orthonormalization of the radial wave functions for each orbital : +C ================================================================== +C +C This step is essential for setting the Theta projectors. + IF(.NOT.ALLOCATED(norm_radf)) THEN + ALLOCATE(norm_radf(norb)) +C norm_radf is a table of "ortfunc" elements, its size ranges from 1 to norb. + DO iorb=1,norb + l=orb(iorb)%l + isrt=orb(iorb)%sort + norm_radf(iorb)%n=nLO(l,isrt)+2 + n=norm_radf(iorb)%n + ALLOCATE(norm_radf(iorb)%s12(n,n,ns)) +C norm_radf%n = size of the matrix s12 +C norm_radf%s12 = matrix of size n*n (one for spin up, one for spin down, if necessary) + DO is=1,ns + norm_radf(iorb)%s12(1:n,1:n,is)=0d0 + norm_radf(iorb)%s12(1,1,is)=1d0 + norm_radf(iorb)%s12(2,2,is)=u_dot_norm(l,isrt,is) +C Initialization of the matrix norm_radf%s12 for each orbital (l,isrt). +C We remind tha it is assumed that nLO has the value 0 or 1 only !! + DO ilo=1,nLO(l,isrt) + norm_radf(iorb)%s12(2+ilo,2+ilo,is)=1d0 + norm_radf(iorb)%s12(2+ilo,1,is)= + = ovl_LO_u(ilo,l,isrt,is) + norm_radf(iorb)%s12(1,2+ilo,is)= + = ovl_LO_u(ilo,l,isrt,is) + norm_radf(iorb)%s12(2+ilo,2,is)= + = ovl_LO_udot(ilo,l,isrt,is) + norm_radf(iorb)%s12(2,2+ilo,is)= + = ovl_LO_udot(ilo,l,isrt,is) + ENDDO +C Computation of the square root of norm_radf: + CALL orthogonal_r(norm_radf(iorb)% + & s12(1:n,1:n,is),n,.FALSE.) +C the field norm_radf%s12 is finally the C matrix described in the tutorial (or in equation (3.63) in my thesis) + ENDDO + ENDDO + ENDIF +C +C ===================================== +C Creation of the projection matrices : +C ===================================== +C + IF(.NOT.ALLOCATED(pr_orb)) THEN + ALLOCATE(pr_crorb(ncrorb,nk,ns)) + ALLOCATE(pr_orb(norb,nk,ns)) + ENDIF +C pr_crorb = table of "proj_mat" elements for the correlated orbitals (size from 1 to ncrorb, from 1 to nk, from 1 to ns) +C pr_orb = table of "proj_mat_n" elements for all the orbitals (size from 1 to norb, from 1 to nk, from 1 to ns) + DO is=1,ns + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE +C ------------------------------------------------ +C Wannier Projectors for the correlated orbitals : +C ------------------------------------------------ + DO icrorb=1,ncrorb + l=crorb(icrorb)%l + iatom=crorb(icrorb)%atom + isrt=crorb(icrorb)%sort +C Case of l=0 : +C ------------- + IF (l==0) THEN + IF(ALLOCATED(pr_crorb(icrorb,ik,is)%mat)) THEN + DEALLOCATE(pr_crorb(icrorb,ik,is)%mat) + ENDIF + ALLOCATE(pr_crorb(icrorb,ik,is)% + % mat(1,kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) +C pr_crorb%mat = the projection matrix with 1 line and (nb_top-nb_bot) columns + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + pr_crorb(icrorb,ik,is)%mat(1,ib)= + = kp(ik,is)%Alm(1,iatom,ib) + DO ilo=1,nLO(l,isrt) + pr_crorb(icrorb,ik,is)%mat(1,ib)= + = pr_crorb(icrorb,ik,is)%mat(1,ib)+ + + kp(ik,is)%Clm(ilo,1,iatom,ib)* + * ovl_LO_u(ilo,l,isrt,is) + ENDDO ! End of the ilo loop + ENDDO ! End of the ib loop +C prcrorb(icrorb,ik,is)%mat(1,ib)= = Alm+Clm*ovl_LO_u +C +C Case of any other l : +C --------------------- + ELSE + lm=l*l +C Since the correlated orbital is the l orbital, the elements range from l*l+1 to (l+1)^2 +C the sum from 0 to (l-1) of m (from -l to l) is l^2. + IF(ALLOCATED(pr_crorb(icrorb,ik,is)%mat)) THEN + DEALLOCATE(pr_crorb(icrorb,ik,is)%mat) + ENDIF + ALLOCATE(pr_crorb(icrorb,ik,is)% + % mat(-l:l,kp(ik,is)%nb_bot:kp(ik,is)%nb_top)) +C pr_crorb%mat = the projection matrix with (2*l+1) lines and (nb_top-nb_bot) columns + DO m=-l,l + lm=lm+1 + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + pr_crorb(icrorb,ik,is)%mat(m,ib)= + = kp(ik,is)%Alm(lm,iatom,ib) + DO ilo=1,nLO(l,isrt) + pr_crorb(icrorb,ik,is)%mat(m,ib)= + = pr_crorb(icrorb,ik,is)%mat(m,ib)+ + + kp(ik,is)%Clm(ilo,lm,iatom,ib)* + * ovl_LO_u(ilo,l,isrt,is) + ENDDO ! End of the ilo loop + ENDDO ! End of the ib loop + ENDDO ! End of the m loop +C prcrorb(icrorb,ik,is)%mat(m,ib)= = Alm+Clm*ovl_LO_u + ENDIF ! End of the if l=0 if-then-else + ENDDO ! End of the icrorb loop +C +C --------------------------------------- +C Theta Projectors for all the orbitals : +C --------------------------------------- + DO iorb=1,norb + l=orb(iorb)%l + n=norm_radf(iorb)%n + iatom=orb(iorb)%atom +C Case of l=0 : +C ------------- + IF (l==0) THEN + IF(ALLOCATED(pr_orb(iorb,ik,is)%matn)) THEN + DEALLOCATE(pr_orb(iorb,ik,is)%matn) + ENDIF + ALLOCATE(pr_orb(iorb,ik,is)% + % matn(1,kp(ik,is)%nb_bot:kp(ik,is)%nb_top,n)) + ALLOCATE(coeff(1:n)) +C pr_orb%matn = the projection matrix with 1 line and (nb_top-nb_bot) columns for the n (size of s12) coefficients +C coeff = table of size n which will contain the decomposition of the Bloch state |psi_ik,ib,is> +C as in equation 22 of the tutorial (Alm, Blm, and Clm ) + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + coeff(1)=kp(ik,is)%Alm(1,iatom,ib) + coeff(2)=kp(ik,is)%Blm(1,iatom,ib) + coeff(3:n)=kp(ik,is)%Clm(1:n-2,1,iatom,ib) + coeff=MATMUL(coeff,norm_radf(iorb)%s12(1:n,1:n,is)) +C coeff = coefficients c_(j,lm) of the decomposition of the state |psi> in the orthogonalized basis |phi_j> +C as defined in the tutorial (equation 25) + pr_orb(iorb,ik,is)%matn(1,ib,1:n)=coeff(1:n) + ENDDO + DEALLOCATE(coeff) +C pr_orb(iorb,ik,is)%matn(m,ib,1:n) is then the Theta projector as defined in equation 26 of the tutorial. +C +C Case of any other l : +C --------------------- + ELSE + lm=l*l +C As the orbital is the l orbital, the elements range from l*l+1 to (l+1)^2 +C the sum from 0 to (l-1) of m (from -l to l) is l^2. + IF(ALLOCATED(pr_orb(iorb,ik,is)%matn)) THEN + DEALLOCATE(pr_orb(iorb,ik,is)%matn) + ENDIF + ALLOCATE(pr_orb(iorb,ik,is)% + % matn(-l:l,kp(ik,is)%nb_bot:kp(ik,is)%nb_top,n)) + ALLOCATE(coeff(1:n)) +C pr_orb%matn = the projection matrix with (2*l+1) lines and (nb_top-nb_bot) columns for the n (size of s12) coefficients +C coeff = table of size n which will contain the decomposition of the Bloch state |psi_ik,ib,is> +C as in equation 22 of the tutorial (Alm, Blm, and Clm ) + DO m=-l,l + lm=lm+1 + DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top + coeff(1)=kp(ik,is)%Alm(lm,iatom,ib) + coeff(2)=kp(ik,is)%Blm(lm,iatom,ib) + coeff(3:n)=kp(ik,is)%Clm(1:n-2,lm,iatom,ib) + coeff=MATMUL(coeff, + & norm_radf(iorb)%s12(1:n,1:n,is)) +C coeff = coefficients c_(j,lm) of the decomposition of the state |psi> in the orthogonalized basis |phi_j> +C as defined in the tutorial (equation 25) + pr_orb(iorb,ik,is)%matn(m,ib,1:n)=coeff(1:n) + ENDDO + ENDDO ! End of the m loop + DEALLOCATE(coeff) +C pr_orb(iorb,ik,is)%matn(m,ib,1:n) is then the Theta projector as defined in equation 26 of the tutorial. + ENDIF ! End of the if l=0 if-then-else + ENDDO ! End of the iorb loop +C + ENDDO ! End of the loop on ik + ENDDO ! End of the loop on is +C +C +C ========================================================================== +C Multiplication of the projection matrices by the local rotation matrices : +C ========================================================================== +C +C ------------------------------------------------ +C Wannier Projectors for the correlated orbitals : +C ------------------------------------------------ +C + DO jcrorb=1,ncrorb + jatom=crorb(jcrorb)%atom + isrt=crorb(jcrorb)%sort + l=crorb(jcrorb)%l +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s orbital, no multiplication is needed, since the matrix representation of any rotation +C (and thus Rloc) is always 1. + DO ik=1,nk + DO is=1,ns +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + nbtop=kp(ik,is)%nb_top + nbbot=kp(ik,is)%nb_bot + IF(ALLOCATED(pr_crorb(jcrorb,ik,is)%mat_rep)) THEN + DEALLOCATE(pr_crorb(jcrorb,ik,is)%mat_rep) + ENDIF + ALLOCATE(pr_crorb(jcrorb,ik,is) + & %mat_rep(1,nbbot:nbtop)) + pr_crorb(jcrorb,ik,is)%mat_rep(1,nbbot:nbtop)= + = pr_crorb(jcrorb,ik,is)%mat(1,nbbot:nbtop) +C As a result, prcrorb%matrep = prcrorb%mat + ENDDO + ENDDO +C +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) +C --------------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C If this option is used, then ifSO=.TRUE. (because of the restriction in set_ang_trans.f) +C Moreover ifSP=.TRUE. (since ifSO => ifSP in this version) +C As a result, we know that nb_bot(up)=nb_bot(dn) and nb_top(up)=nb_top(dn) + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top +C In this case, the projection matrix will be stored in prcrorb%matrep with is=1. + IF(ALLOCATED(pr_crorb(jcrorb,ik,1)%mat_rep)) THEN + DEALLOCATE(pr_crorb(jcrorb,ik,1)%mat_rep) + ENDIF + ALLOCATE(pr_crorb(jcrorb,ik,1)% + % mat_rep(1:2*(2*l+1),nbbot:nbtop)) +C The element prcrorb%matrep for is=2 is set to 0, since all the matrix will be stored in the matrix matrep for is=1 + IF(.not.ALLOCATED(pr_crorb(jcrorb,ik,2)%mat_rep)) THEN + ALLOCATE(pr_crorb(jcrorb,ik,2)%mat_rep(1,1)) + pr_crorb(jcrorb,ik,2)%mat_rep(1,1)=0.d0 + ENDIF +C Creation of a matrix tmp_mat which "concatenates" up and dn parts of pr_crorb. + ALLOCATE(tmp_mat(1:2*(2*l+1),nbbot:nbtop)) + tmp_mat(1:(2*l+1),nbbot:nbtop)= + = pr_crorb(jcrorb,ik,1)%mat(-l:l,nbbot:nbtop) +C The first (2l+1) lines are the spin-up part of the projection matrix prcrorb%mat. +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if there is no dn part of pr_orb. +C ------------------------- +C + IF(.not.ifSP) THEN + WRITE(buf,'(a,a,i2,a)')'The projectors on ', + & 'the dn states are required for isrt = ',isrt, + & ' but there is no spin-polarized input files.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C --------------------------------------------------------------------------------------- +C +C The last (2l+1) lines are the spin-dn part of the projection matrix prcrorb%mat. + tmp_mat((2*l+2):2*(2*l+1),nbbot:nbtop)= + = pr_crorb(jcrorb,ik,2)%mat(-l:l,nbbot:nbtop) +C +C Multiplication by the local rotation matrix ; Up and dn parts are treated independently +C since in lapw2 (-alm) the coefficients Alm, Blm and Clm were calculated in the local frame +C but without taking into account the spinor-rotation matrix. + ALLOCATE(tmp_matbis(1:(2*l+1),nbbot:nbtop)) + tmp_matbis(1:(2*l+1),nbbot:nbtop)= + = tmp_mat(1:(2*l+1),nbbot:nbtop) + CALL rot_projectmat(tmp_matbis, + & l,nbbot,nbtop,jatom,isrt) + tmp_mat(1:(2*l+1),nbbot:nbtop)= + = tmp_matbis(1:(2*l+1),nbbot:nbtop) + tmp_matbis(1:(2*l+1),nbbot:nbtop)= + = tmp_mat(2*l+2:2*(2*l+1),nbbot:nbtop) + CALL rot_projectmat(tmp_matbis, + & l,nbbot,nbtop,jatom,isrt) + tmp_mat(2*l+2:2*(2*l+1),nbbot:nbtop)= + = tmp_matbis(1:(2*l+1),nbbot:nbtop) + DEALLOCATE(tmp_matbis) +C +C Putting pr_crorb in the desired basis associated to (l,isrt) +C + pr_crorb(jcrorb,ik,1)%mat_rep(1:2*(2*l+1),nbbot:nbtop)= + = MATMUL(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)), + & tmp_mat(1:2*(2*l+1),nbbot:nbtop)) +C pr_crorb%mat_rep = proj_{new_i} = reptrans*proj_{lm} = *proj_{lm} + DEALLOCATE(tmp_mat) + ENDDO ! End of the ik loop +C +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) +C -------------------------------------------------------------------------------------------- + ELSE + DO ik=1,nk + DO is=1,ns +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE +C In this case, nb_top(up) and nb_bot(up) can differ from nb_top(dn) and nb_bot(dn) + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top + IF(ALLOCATED(pr_crorb(jcrorb,ik,is)%mat_rep)) THEN + DEALLOCATE(pr_crorb(jcrorb,ik,is)%mat_rep) + ENDIF + ALLOCATE(pr_crorb(jcrorb,ik,is) + & %mat_rep(-l:l,nbbot:nbtop)) + pr_crorb(jcrorb,ik,is)%mat_rep(-l:l,nbbot:nbtop)= + = pr_crorb(jcrorb,ik,is)%mat(-l:l,nbbot:nbtop) +C +C Multiplication by the local rotation matrix +C since in lapw2 (-alm) the coefficients Alm, Blm and Clm were calculated in the local frame + CALL rot_projectmat(pr_crorb(jcrorb,ik,is) + & %mat_rep(-l:l,nbbot:nbtop),l,nbbot,nbtop,jatom,isrt) +C +C Putting pr_crorb in the desired basis associated to (l,isrt) + pr_crorb(jcrorb,ik,is)%mat_rep(-l:l,nbbot:nbtop)= + = MATMUL(reptrans(l,isrt)%transmat(-l:l,-l:l), + & pr_crorb(jcrorb,ik,is)%mat_rep(-l:l,nbbot:nbtop)) +C pr_crorb%mat_rep = proj_{new_i} = reptrans*proj_{lm} = *proj_{lm} + ENDDO ! End of the is loop + ENDDO ! End of the ik loop + ENDIF ! End of the if mixing if-then-else + ENDDO ! End of the jcrorb loop +C +C --------------------------------------- +C Theta Projectors for all the orbitals : +C --------------------------------------- +C + DO jorb=1,norb + jatom=orb(jorb)%atom + isrt=orb(jorb)%sort + n=norm_radf(jorb)%n + l=orb(jorb)%l +C +C The case l=0 is a particular case of "non-mixing" basis. +C -------------------------------------------------------- + IF (l==0) THEN +C For the s orbital, no multiplication is needed, since the matrix representation of any rotation +C (and therefore Rloc) is always 1. + DO ik=1,nk + DO is=1,ns +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE + nbtop=kp(ik,is)%nb_top + nbbot=kp(ik,is)%nb_bot + IF(ALLOCATED(pr_orb(jorb,ik,is)%matn_rep)) THEN + DEALLOCATE(pr_orb(jorb,ik,is)%matn_rep) + ENDIF + ALLOCATE(pr_orb(jorb,ik,is)%matn_rep + & (1,nbbot:nbtop,1:n)) + pr_orb(jorb,ik,is)%matn_rep(1,nbbot:nbtop,1:n)= + = pr_orb(jorb,ik,is)%matn(1,nbbot:nbtop,1:n) +C As a result, prorb%matnrep = prorb%matn + ENDDO + ENDDO +C +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) +C --------------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C If this option is used, then ifSO=.TRUE. (restriction in set_ang_trans.f) +C Moreover ifSP=.TRUE. (since ifSO => ifSP) +C As a result, we know that nb_bot(up)=nb_bot(dn) and nb_top(up)=nb_top(dn) + DO ik=1,nk +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,1)%included) CYCLE + nbbot=kp(ik,1)%nb_bot + nbtop=kp(ik,1)%nb_top +C In this case, the projection matrix will be stored in prorb%matnrep with is=1. + IF(ALLOCATED(pr_orb(jorb,ik,1)%matn_rep)) THEN + DEALLOCATE(pr_orb(jorb,ik,1)%matn_rep) + ENDIF + ALLOCATE(pr_orb(jorb,ik,1)% + % matn_rep(1:2*(2*l+1),nbbot:nbtop,1:n)) +C The element prorb%matnrep for is=2 is set to 0, since all the matrix will be stored in the matrix matnrep for is=1 + IF(.not.ALLOCATED(pr_orb(jorb,ik,2)%matn_rep)) THEN + ALLOCATE(pr_orb(jorb,ik,2)%matn_rep(1,1,1)) + pr_orb(jorb,ik,2)%matn_rep(1,1,1)=0.d0 + ENDIF +C Creation of a matrix tmp_matn which "concatenates" up and dn parts of pr_orb + ALLOCATE(tmp_matn(1:2*(2*l+1),nbbot:nbtop,1:n)) + tmp_matn(1:(2*l+1),nbbot:nbtop,1:n)= + = pr_orb(jorb,ik,1)%matn(-l:l,nbbot:nbtop,1:n) +C The first (2l+1) lines are the spin-up part of the projection matrix prorb%matn. +C +C --------------------------------------------------------------------------------------- +C Interruption of the prgm if there is no dn part of pr_orb. +C ------------------------- +C + IF(.not.ifSP) THEN + WRITE(buf,'(a,a,i2,a)')'The projectors on ', + & 'the down states are required for isrt = ',isrt, + & ' but there is no spin-polarized input files.' + CALL printout(0) + WRITE(buf,'(a)')'END OF THE PRGM' + CALL printout(0) + STOP + ENDIF +C --------------------------------------------------------------------------------------- +C +C The last (2l+1) lines are the spin-dn part of the projection matrix prorb%matn. + tmp_matn(2*l+2:2*(2*l+1),nbbot:nbtop,1:n)= + = pr_orb(jorb,ik,2)%matn(-l:l,nbbot:nbtop,1:n) +C + DO i=1,n +C Multiplication by the local rotation matrix ; Up and dn parts are treated independently +C since in lapw2 (-alm) the coefficients Alm, Blm and Clm were calculated in the local frame +C but without taking into account the spinor-rotation matrix. + ALLOCATE(tmp_matbis(1:(2*l+1),nbbot:nbtop)) + tmp_matbis(1:(2*l+1),nbbot:nbtop)= + = tmp_matn(1:(2*l+1),nbbot:nbtop,i) + CALL rot_projectmat(tmp_matbis, + & l,nbbot,nbtop,jatom,isrt) + tmp_matn(1:(2*l+1),nbbot:nbtop,i)= + = tmp_matbis(1:(2*l+1),nbbot:nbtop) + tmp_matbis(1:(2*l+1),nbbot:nbtop)= + = tmp_matn(2*l+2:2*(2*l+1),nbbot:nbtop,i) + CALL rot_projectmat(tmp_matbis, + & l,nbbot,nbtop,jatom,isrt) + tmp_matn(2*l+2:2*(2*l+1),nbbot:nbtop,i)= + = tmp_matbis(1:(2*l+1),nbbot:nbtop) + DEALLOCATE(tmp_matbis) +C Putting pr_orb in the desired basis associated to (l,isrt) + pr_orb(jorb,ik,1)%matn_rep + & (1:2*(2*l+1),nbbot:nbtop,i)= + = MATMUL(reptrans(l,isrt)% + & transmat(1:2*(2*l+1),1:2*(2*l+1)), + & tmp_matn(1:2*(2*l+1),nbbot:nbtop,i)) +C pr_orb%matn_rep = proj_{new_i} = reptrans*proj_{lm} = *proj_{lm} + ENDDO ! End of the i-loop + DEALLOCATE(tmp_matn) + ENDDO ! End of the ik loop +C +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) +C -------------------------------------------------------------------------------------------- + ELSE + DO ik=1,nk + DO is=1,ns +C Only the k-points with inlcuded bands are considered for the projectors. + IF(.NOT.kp(ik,is)%included) CYCLE +C In this case, nb_top(up) and nb_bot(up) can differ from nb_top(dn) and nb_bot(dn) + nbbot=kp(ik,is)%nb_bot + nbtop=kp(ik,is)%nb_top + IF(ALLOCATED(pr_orb(jorb,ik,is)%matn_rep)) THEN + DEALLOCATE(pr_orb(jorb,ik,is)%matn_rep) + ENDIF + ALLOCATE(pr_orb(jorb,ik,is)% + & matn_rep(-l:l,nbbot:nbtop,1:n)) + pr_orb(jorb,ik,is)%matn_rep(-l:l,nbbot:nbtop,1:n)= + = pr_orb(jorb,ik,is)%matn(-l:l,nbbot:nbtop,1:n) +C + DO i=1,n +C Multiplication by the local rotation matrix +C since in lapw2 (-alm) the coefficients Alm, Blm and Clm were calculated in the local frame + CALL rot_projectmat(pr_orb(jorb,ik,is) + & %matn_rep(-l:l,nbbot:nbtop,i), + & l,nbbot,nbtop,jatom,isrt) +C Putting pr_orb in the desired basis associated to (l,isrt) + pr_orb(jorb,ik,is)%matn_rep(-l:l,nbbot:nbtop,i)= + = MATMUL(reptrans(l,isrt)%transmat(-l:l,-l:l), + & pr_orb(jorb,ik,is)%matn_rep(-l:l,nbbot:nbtop,i)) +C pr_orb%matn_rep = proj_{new_i} = reptrans*proj_{lm} = *proj_{lm} + ENDDO ! End of the i loop + ENDDO ! End of the is loop + ENDDO ! End of the ik loop + ENDIF ! End of the if mixing if-then-else + ENDDO ! End of the jorb loop +C +C +C ============================================================================= +C Printing the projectors with k-points 1 and nk in the file fort.18 for test : +C ============================================================================= + DO icrorb=1,ncrorb + iatom=crorb(icrorb)%atom + isrt=crorb(icrorb)%sort + l=crorb(icrorb)%l + WRITE(18,'()') + WRITE(18,'(a,i4)') 'icrorb = ', icrorb + WRITE(18,'(a,i4,a,i4)') 'isrt = ', isrt, ' l = ', l + IF (l==0) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,1,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,nk,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ELSEIF (reptrans(l,isrt)%ifmixing) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ELSE + WRITE(18,'(a,i4)') 'ik = ', 1 + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,1,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,1,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_crorb(icrorb,nk,1)%mat_rep(:,ib) + IF (ifSP) + & WRITE(18,*) pr_crorb(icrorb,nk,2)%mat_rep(:,ib) + WRITE(18,'()') + ENDDO + ENDIF + ENDDO +C + DO iorb=1,norb + iatom=orb(iorb)%atom + isrt=orb(iorb)%sort + l=orb(iorb)%l + n=norm_radf(iorb)%n + WRITE(18,'()') + WRITE(18,'(a,i4)') 'iorb = ', iorb + WRITE(18,'(a,i4,a,i4)') 'isrt = ', isrt, ' l = ', l + IF (l==0) THEN + WRITE(18,'(a,i4)') 'ik = ', 1 + DO i=1,n + WRITE(18,'(i4)') i + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_orb(iorb,1,1)%matn_rep(:,ib,i) + IF (ifSP) + & WRITE(18,*) pr_orb(iorb,1,2)%matn_rep(:,ib,i) + WRITE(18,'()') + ENDDO + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO i=1,n + WRITE(18,'(i4)') i + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_orb(iorb,nk,1)%matn_rep(:,ib,i) + IF (ifSP) + & WRITE(18,*) pr_orb(iorb,nk,2)%matn_rep(:,ib,i) + WRITE(18,'()') + ENDDO + ENDDO + ELSEIF(reptrans(l,isrt)%ifmixing) THEN + DO i=1,n + WRITE(18,'(i4)') i + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_orb(iorb,1,1)%matn_rep(:,ib,i) + WRITE(18,'()') + ENDDO + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO i=1,n + WRITE(18,'(i4)') i + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_orb(iorb,nk,1)%matn_rep(:,ib,i) + WRITE(18,'()') + ENDDO + ENDDO + ELSE + DO i=1,n + WRITE(18,'(i4)') i + DO ib = kp(1,1)%nb_bot,kp(1,1)%nb_top + WRITE(18,*) pr_orb(iorb,1,1)%matn_rep(:,ib,i) + IF (ifSP) + & WRITE(18,*) pr_orb(iorb,1,2)%matn_rep(:,ib,i) + WRITE(18,'()') + ENDDO + ENDDO + WRITE(18,'(a,i4)') 'ik = ', nk + DO i=1,n + WRITE(18,'(i4)') i + DO ib = kp(nk,1)%nb_bot,kp(nk,1)%nb_top + WRITE(18,*) pr_orb(iorb,nk,1)%matn_rep(:,ib,i) + IF (ifSP) + & WRITE(18,*) pr_orb(iorb,nk,2)%matn_rep(:,ib,i) + WRITE(18,'()') + ENDDO + ENDDO + ENDIF + ENDDO +C + RETURN + END + diff --git a/fortran/dmftproj/set_rotloc.f b/fortran/dmftproj/set_rotloc.f new file mode 100644 index 00000000..d2cbec16 --- /dev/null +++ b/fortran/dmftproj/set_rotloc.f @@ -0,0 +1,368 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE set_rotloc +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets up the Global->local coordinates %% +C %% rotational matrices for each atom of the system. %% +C %% These matrices will be used to create the projectors. %% +C %% (They are the SR matrices defined in the tutorial file.) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data + USE reps + USE symm + USE prnt + IMPLICIT NONE + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: tmp_rot, spinrot + REAL(KIND=8) :: alpha, beta, gama, factor + INTEGER :: iatom, jatom, imu, isrt + INTEGER :: is, is1, isym, l, lm + INTEGER :: ind1, ind2, inof1, inof2 + COMPLEX(KIND=8) :: ephase +C +C ==================================================== +C Multiplication by an S matrix for equivalent sites : +C ==================================================== +C Up to now, rotloc is the rotloc matrix (from Global to local coordinates rotation : (rotloc)_ij = ) +C The matrix S to go from the representative atom of the sort to another one must be introduced. That's what is done here-after. + DO isrt=1,nsort + iatom=SUM(nmult(0:isrt-1))+1 + DO imu=1,nmult(isrt) + jatom=iatom+imu-1 + DO isym=1,nsym +C If the symmetry operation isym transforms the representative atom iatom in the jatom, +C the matrix rotloc is multiplied by the corresponding srot matrix, for each orbital number l. +C if R[isym](iatom) = jatom, rotloc is multiplied by R[isym] and Rloc is finally R[isym] X rotloc = + IF(srot(isym)%perm(iatom)==jatom) THEN + WRITE(17,*) ' For jatom = ',jatom, ', isym =', isym + rotloc(jatom)%srotnum=isym +C Calculation of krotm and iprop. + rotloc(jatom)%krotm(1:3,1:3)= + = MATMUL(srot(isym)%krotm(1:3,1:3), + & rotloc(jatom)%krotm(1:3,1:3)) + rotloc(jatom)%iprop=rotloc(jatom)%iprop* + * srot(isym)%iprop +C Evaluation of the Euler angles of the final operation Rloc + CALL euler(TRANSPOSE(rotloc(jatom)%krotm(1:3,1:3)), + & alpha,beta,gama) +C According to Wien convention, euler takes in argument the transpose +C of the matrix rotloc(jatom)%krotm to give a,b anc c of rotloc(jatom). + rotloc(jatom)%a=alpha + rotloc(jatom)%b=beta + rotloc(jatom)%g=gama +C +C ============================================================================================================= +C Calculation of the rotational matrices and evaluation of the fields timeinv and phase for the Rloc matrices : +C ============================================================================================================= + IF(ifSP.AND.ifSO) THEN +C No time reversal operation is applied to rotloc (alone). If a time reversal operation must be applied, +C it comes from the symmetry operation R[isym]. That is why the field timeinv is the same as the one from srot. + rotloc(jatom)%timeinv=srot(isym)%timeinv + rotloc(jatom)%phase=0.d0 + DO l=1,lmax + ALLOCATE(tmp_rot(1:2*(2*l+1),1:2*(2*l+1))) + tmp_rot=0.d0 +C Whatever the value of beta (0 or Pi), the spinor rotation matrix of isym is block-diagonal. +C because the time-reversal operation have been applied if necessary. + factor=srot(isym)%phase/2.d0 + ephase=EXP(CMPLX(0.d0,factor)) +C We remind that the field phase is (g-a) if beta=Pi. As a result, ephase = exp(+i(g-a)/2) = -exp(+i(alpha-gamma)/2) +C We remind that the field phase is (a+g) if beta=0. As a result, ephase = exp(+i(a+g)/2)=-exp(-i(alpha+gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. +C Up/up block : + tmp_rot(1:2*l+1,1:2*l+1)=ephase* + & srot(isym)%rotl(-l:l,-l:l,l) +C Dn/dn block : + ephase=CONJG(ephase) +C now, ephase = exp(+i(a-g)/2) = -exp(-i(alpha-gamma)/2) if beta=Pi +C now, ephase = exp(-i(a+g)/2) = -exp(+i(alpha+gamma)/2) if beta=0 + tmp_rot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + & ephase*srot(isym)%rotl(-l:l,-l:l,l) + IF (rotloc(jatom)%timeinv) THEN +C In this case, the time reversal operator was applied to srot. + rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)= + & MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)),CONJG( + & rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l))) +C rotloc(jatom)%rotl now contains D(Rloc) = D(R[isym])*transpose[D(rotloc)]. + ELSE +C In this case, no time reversal operator was applied to srot. + rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)= + & MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)) +C rotloc(jatom)%rotl now contains D(Rloc) = D(R[isym])*D(rotloc). + ENDIF + DEALLOCATE(tmp_rot) + ENDDO + ELSE +C Calculation of the rotational matrices associated to Rloc + ALLOCATE(tmp_rot(1:2*lmax+1,1:2*lmax+1)) + DO l=1,lmax +C Use of the subroutine dmat to compute the rotational matrix +C associated to the Rloc operation in a (2*l+1) space : + tmp_rot=0.d0 + CALL dmat(l,rotloc(jatom)%a,rotloc(jatom)%b, + & rotloc(jatom)%g, + & REAL(rotloc(jatom)%iprop,KIND=8),tmp_rot,2*lmax+1) + rotloc(jatom)%rotl(-l:l,-l:l,l)= + = tmp_rot(1:2*l+1,1:2*l+1) +C rotloc(jatom)%rotl = table of the rotational matrices of the symmetry operation +C for the different l orbital (from 1 to lmax), in the usual complex basis : dmat = D(R[isym])_l +C rotloc(jatom)%rotl = D(Rloc[jatom])_{lm} + ENDDO + DEALLOCATE(tmp_rot) + ENDIF ! End of the "ifSO-ifSP" if-then-else +C + EXIT +C Only one symmetry operation is necessary to be applied to R to get the complete rotloc matrix. +C This EXIT enables to leave the loop as soon as a symmetry operation which transforms the representative atom in jatom is found. + ENDIF ! End of the "perm" if-then-else + ENDDO ! End of the isym loop +C +C +C =========================================================== +C Computation of the rotational matrices in each sort basis : +C =========================================================== + ALLOCATE(rotloc(jatom)%rotrep(lmax)) +C +C Initialization of the rotloc(jatom)%rotrep field = D(Rloc)_{new_i} +C This field is a table of size lmax which contains the rotloc matrices +C in the representation basis associated to each included orbital of the jatom. + DO l=1,lmax + ALLOCATE(rotloc(jatom)%rotrep(l)%mat(1,1)) + rotloc(jatom)%rotrep(l)%mat(1,1)=0.d0 + ENDDO +C +C Computation of the elements 'mat' in rotloc(jatom)%rotrep(l) + DO l=1,lmax +C The considered orbital is not included, hence no computation + IF (lsort(l,isrt)==0) cycle +C The considered orbital is included + IF (ifSP.AND.ifSO) THEN +C In this case, the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) +C -------------------------------------------------------------------------------------------------------------- + DEALLOCATE(rotloc(jatom)%rotrep(l)%mat) + ALLOCATE(rotloc(jatom)%rotrep(l)%mat + & (1:2*(2*l+1),1:2*(2*l+1))) + ALLOCATE(tmp_rot(1:2*(2*l+1),1:2*(2*l+1))) +C Computation of rotloc(jatom)%rotrep(l)%mat + IF (reptrans(l,isrt)%ifmixing) THEN +C In this case, the basis representation requires a complete spinor rotation approach too. + IF(rotloc(jatom)%timeinv) THEN + tmp_rot(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)) + rotloc(jatom)%rotrep(l)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)))) +C Since the operation is antilinear, the field rotloc(jatom)%rotrep(l)%mat = (reptrans)*spinrot(l)*conjugate(inverse(reptrans)) +C rotloc(jatom)%rotrep(l)%mat = D(Rloc)_{new_i} = D(Rloc)_{lm} []^* +C which is exactly the expression of the spinor rotation matrix in the new basis. + ELSE + tmp_rot(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)) + rotloc(jatom)%rotrep(l)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(CONJG(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1))))) +C Since the operation is linear, the field rotloc(jatom)%rotrep(l)%mat = (reptrans)*spinrot(l)*inverse(reptrans) +C rotloc(jatom)%rotrep(l)%mat = D(Rloc)_{new_i} = D(Rloc)_{lm} +C which is exactly the expression of the spinor rotation matrix in the new basis. + ENDIF + ELSE +C In this case, the basis representation is reduced to the up/up block and must be extended. + ALLOCATE(spinrot(1:2*(2*l+1),1:2*(2*l+1))) + spinrot(1:2*(2*l+1),1:2*(2*l+1))=0.d0 + spinrot(1:2*l+1,1:2*l+1)= + & reptrans(l,isrt)%transmat(-l:l,-l:l) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + & reptrans(l,isrt)%transmat(-l:l,-l:l) + IF(rotloc(jatom)%timeinv) THEN + tmp_rot(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & spinrot(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)) + rotloc(jatom)%rotrep(l)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(spinrot(1:2*(2*l+1),1:2*(2*l+1)))) +C Since the operation is antilinear, the field rotloc(jatom)%rotrep(l)%mat = (reptrans)*spinrot(l)*conjugate(inverse(reptrans)) +C rotloc(jatom)%rotrep(l)%mat = D(Rloc)_{new_i} = D(Rloc)_{lm} []^* +C which is exactly the expression of the spinor rotation matrix in the new basis. + ELSE + tmp_rot(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & spinrot(1:2*(2*l+1),1:2*(2*l+1)), + & rotloc(jatom)%rotl(1:2*(2*l+1),1:2*(2*l+1),l)) + rotloc(jatom)%rotrep(l)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(CONJG(spinrot(1:2*(2*l+1),1:2*(2*l+1))))) +C Since the operation is linear, the field rotloc(jatom)%rotrep(l)%mat = (reptrans)*spinrot(l)*inverse(reptrans) +C rotloc(jatom)%rotrep(l)%mat = D(Rloc)_{new_i} = D(Rloc)_{lm} +C which is exactly the expression of the spinor rotation matrix in the new basis. + ENDIF + DEALLOCATE(spinrot) + ENDIF ! End of the if mixing if-then-else + DEALLOCATE(tmp_rot) +C + ELSE +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) +C -------------------------------------------------------------------------------------------- + DEALLOCATE(rotloc(jatom)%rotrep(l)%mat) + ALLOCATE(rotloc(jatom)%rotrep(l)%mat(-l:l,-l:l)) + ALLOCATE(tmp_rot(-l:l,-l:l)) +C Computation of rotloc(jatom)%rotrep(l)%mat + tmp_rot(-l:l,-l:l)=MATMUL( + & reptrans(l,isrt)%transmat(-l:l,-l:l), + & rotloc(jatom)%rotl(-l:l,-l:l,l)) + rotloc(jatom)%rotrep(l)%mat(-l:l,-l:l)= + = MATMUL(tmp_rot(-l:l,-l:l), + & TRANSPOSE(CONJG(reptrans(l,isrt)%transmat(-l:l,-l:l)))) +C the field rotloc(jatom)%rotrep(l)%mat = (reptrans)*rotl*inverse(reptrans) +C rotloc(jatom)%rotrep(l)%mat = D(Rloc)_{new_i} = D(Rloc)_{lm} +C which is exactly the expression of the rotation matrix for the up/up block in the new basis. + DEALLOCATE(tmp_rot) + ENDIF + ENDDO ! End of the l loop + ENDDO ! End of the jatom loop + ENDDO ! End of the isrt loop +C + RETURN + END + + + SUBROUTINE euler(Rot,a,b,c) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine calculates the Euler angles a, b and c of Rot. %% +C %% The result are stored in a,b,c. (same as in SRC_lapwdm/euler.f) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C + IMPLICIT NONE + REAL(KIND=8) :: a,aa,b,bb,c,cc,zero,pi,y_norm,dot + REAL(KIND=8), DIMENSION(3,3) :: Rot, Rot_temp + REAL(KIND=8), DIMENSION(3) :: z,zz,y,yy,yyy,pom,x,xx + INTEGER :: i,j +C Definition of the constants + zero=0d0 + pi=ACOS(-1d0) +C Definition of Rot_temp=Id + DO i=1,3 + DO j=1,3 + Rot_temp(i,j)=0 + IF (i.EQ.j) Rot_temp(i,i)=1 + ENDDO + ENDDO +C Initialization of y=e_y, z=e_z, yyy and zz + DO j=1,3 + y(j)=Rot_temp(j,2) + yyy(j)=Rot(j,2) + z(j)=Rot_temp(j,3) + zz(j)=Rot(j,3) + ENDDO +C Calculation of yy + CALL vecprod(z,zz,yy) + y_norm=DSQRT(dot(yy,yy)) + IF (y_norm.lt.1d-10) THEN +C If yy=0, this implies that b is zero or pi + IF (ABS(dot(y,yyy)).gt.1d0) THEN + aa=dot(y,yyy)/ABS(dot(y,yyy)) + a=ACOS(aa) + ELSE + a=ACOS(dot(y,yyy)) + ENDIF +C + IF (dot(z,zz).gt.zero) THEN + c=zero + b=zero + IF (yyy(1).gt.zero) a=2*pi-a + ELSE + c=a + a=zero + b=pi + IF (yyy(1).lt.zero) c=2*pi-c + ENDIF + ELSE +C If yy is not 0, then b belongs to ]0,pi[ + DO j=1,3 + yy(j)=yy(j)/y_norm + ENDDO +C + aa=dot(y,yy) + bb=dot(z,zz) + cc=dot(yy,yyy) + IF (ABS(aa).gt.1d0) aa=aa/ABS(aa) + IF (ABS(bb).gt.1d0) bb=bb/ABS(bb) + IF (ABS(cc).gt.1d0) cc=cc/ABS(cc) + b=ACOS(bb) + a=ACOS(aa) + c=ACOS(cc) + IF (yy(1).gt.zero) a=2*pi-a + CALL vecprod(yy,yyy,pom) + IF (dot(pom,zz).lt.zero) c=2*pi-c + ENDIF +C + END + + + SUBROUTINE vecprod(a,b,c) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine calculates the vector product of a and b. %% +C %% The result is stored in c. (same as in SRC_lapwdm/euler.f) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C + IMPLICIT NONE + REAL(KIND=8), DIMENSION(3) :: a,b,c +C + c(1)=a(2)*b(3)-a(3)*b(2) + c(2)=a(3)*b(1)-a(1)*b(3) + c(3)=a(1)*b(2)-a(2)*b(1) +C + END + + REAL(KIND=8) FUNCTION dot(a,b) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This function calculates the scalar product of a and b. %% +C %% The result is stored in dot. (same as in SRC_lapwdm/euler.f) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C + IMPLICIT NONE + REAL(KIND=8) :: a,b + INTEGER :: i + dimension a(3),b(3) + dot=0 + DO i=1,3 + dot=dot+a(i)*b(i) + ENDDO +C + END + + + diff --git a/fortran/dmftproj/setsym.f b/fortran/dmftproj/setsym.f new file mode 100644 index 00000000..877a2007 --- /dev/null +++ b/fortran/dmftproj/setsym.f @@ -0,0 +1,886 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE setsym +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets up the symmetry matrices of the structure %% +C %% and the local rotation matrices for each atom of the system. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data + USE factorial + USE file_names + USE prnt + USE reps + USE symm + IMPLICIT NONE +C + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: tmp_rot, spinrot + COMPLEX(KIND=8), DIMENSION(:,:),ALLOCATABLE :: tmat + COMPLEX(KIND=8), DIMENSION(:,:,:),ALLOCATABLE :: tmp_dmat + REAL(KIND=8) :: factor + INTEGER :: l, isym, mmax, nrefl, i, m, isrt, lms + INTEGER :: lm, is, is1 + INTEGER :: iatom, imu, iatomref + REAL(KIND=8) :: det + REAL(KIND=8), DIMENSION(:),ALLOCATABLE :: bufreal + COMPLEX(KIND=8), DIMENSION(:),ALLOCATABLE :: bufcomp + COMPLEX(KIND=8), DIMENSION(:,:),ALLOCATABLE :: tmpcomp + COMPLEX(KIND=8), DIMENSION(1:2,1:2) :: spmt + +C +C + WRITE(buf,'(a)')'=======================================' + CALL printout(0) + WRITE(buf,'(a)')'Symmetry operations of the system' + CALL printout(1) +C +C =========================================== +C Reading of the symmetry file case.dmftsym : +C =========================================== + CALL setfact(170) + READ(iusym,*)nsym + WRITE(buf,'(a,i4)')'Number of Symmetries = ',nsym + CALL printout(0) + CALL printout(0) +C nsym = total number of symmetry operations for the structure + lsym=lmax + nlmsym=2*lsym+1 +C lsym = maximal orbital number for the symmetry +C nlmsym = maximal size of the representation for the symmetry + ALLOCATE(srot(nsym)) + DO isym=1,nsym + ALLOCATE(srot(isym)%perm(natom)) + READ(iusym,*)srot(isym)%perm + ENDDO +C srot = table of symop elements from to 1 to nsym. +C the field srot(isym)%perm = the table of permutation for the isym symmetry (table from 1 to natom) +C srot(isym)%perm(iatom) = R[isym](iatom) = image by R[isym] fo iatom + WRITE(buf,'(a)')'Properties of the symmetry operations :' + CALL printout(0) + WRITE(buf,'(a)') ' alpha, beta, gamma are their Euler angles.' + CALL printout(0) + WRITE(buf,'(a)') ' iprop is the value of their determinant.' + CALL printout(0) + CALL printout(0) + WRITE(buf,'(a)')' SYM.OP. alpha beta gamma iprop' + CALL printout(0) + DO isym=1,nsym + READ(iusym,'()') + READ(iusym,'()') + READ(iusym,'(3(f6.1),i3)') srot(isym)%a, srot(isym)%b, + & srot(isym)%g, srot(isym)%iprop +C Printing the matrices parameters in the file case.outdmftpr + WRITE(buf,'(i5,3F10.1,5x,i3)')isym, + & srot(isym)%a,srot(isym)%b,srot(isym)%g,srot(isym)%iprop + CALL printout(0) + srot(isym)%a=srot(isym)%a/180d0*Pi + srot(isym)%b=srot(isym)%b/180d0*Pi + srot(isym)%g=srot(isym)%g/180d0*Pi +C the field srot(isym)%a is linked to the Euler precession angle (alpha) +C the field srot(isym)%b is linked to the Euler nutation angle (beta) +C the field srot(isym)%c is linked to the Euler intrinsic rotation angle (gamma) +C They are read in case.dmftsym in degree and are then transformed into radians +C the field sort(isym)% iprop = value of the transformation determinant (1 or -1), +C determines if there is an inversion in the transformation + READ(iusym,*)(srot(isym)%krotm(1:3,i),i=1,3) + srot(isym)%krotm(1:3,1:3)= + & TRANSPOSE(srot(isym)%krotm(1:3,1:3)) +C the field srot(isym)%krotm = 3x3 matrices of rotation associated to the transformation (R[isym]). +C (without the global inversion). The matrix was multiplied by the value of iprop before being written in case.dmftsym. +C This reading line was chosen to be consistent with the writing line in rotmat_dmft (in SRC_lapw2) + ENDDO +C +C ============================================================= +C Determination of the properties for each symmetry operation : +C ============================================================= +C +C Creation of the rotational matrices for each orbital : +C ------------------------------------------------------ + DO isym=1,nsym + ALLOCATE(srot(isym)%rotl(-lsym:lsym,-lsym:lsym,lsym)) + srot(isym)%rotl=0.d0 + ALLOCATE(tmat(1:2*lsym+1,1:2*lsym+1)) + DO l=1,lsym +C Use of the subroutine dmat to compute the the rotational matrix +C associated to the isym symmetry operation in a (2*l+1) space : + CALL dmat(l,srot(isym)%a,srot(isym)%b,srot(isym)%g, + & REAL(srot(isym)%iprop,KIND=8),tmat,2*lsym+1) + srot(isym)%rotl(-l:l,-l:l,l)=tmat(1:2*l+1,1:2*l+1) +C srot(isym)%rotl = table of the rotationnal matrices of the symmetry operation +C for the different l orbital (from 1 to lsym), in the usual complex basis : dmat = D(R[isym])_l +C srot(isym)%rotl = D(R[isym])_{lm} + ENDDO + DEALLOCATE(tmat) +C +C +C Determination of the fields timeinv and phase (if SP+SO computations): +C ---------------------------------------------------------------------- +C If the calculation is spin-polarized with spin-orbit, the magnetic spacegroup of the +C system is of type III (black-and-white type). The operation must then be classified +C according to their keeping the z-axis invariant or not. +C +C srot(isym)%timeinv = boolean indicating if a time reversal operation is required + IF(ifSP.AND.ifSO) THEN + det=srot(isym)%krotm(1,1)*srot(isym)%krotm(2,2)- + - srot(isym)%krotm(1,2)*srot(isym)%krotm(2,1) +C the value of det is cos(srot(isym)%b) even if the rotation is improper. + IF(det < 0.0d0) THEN + srot(isym)%timeinv=.TRUE. +C The direction of the magnetic moment is changed to its opposite ( srot(isym)%b=pi ), +C A time reversal operation is required. + srot(isym)%phase=srot(isym)%g-srot(isym)%a +C In this case, we define a phase factor for the off-diagonal term (up/dn term) +C which is srot(isym)%phase= g-a = 2pi+(alpha-gamma) + ELSE + srot(isym)%timeinv=.FALSE. +C The direction of the magnetic moment is unchanged ( srot(isym)%b=0 ), +C no time reversal operation is required. + srot(isym)%phase=srot(isym)%a+srot(isym)%g +C In this case, we define a phase factor for the off-diagonal term (up/dn term) +C which is srot(isym)%phase= a+g = 2pi-(alpha+gamma) + ENDIF + ELSE +C If the calculation is either spin-polarized without spin-orbit, or paramagnetic +C the magnetic spacegroup of the system is of type I (ordinary type). The operation +C are thus merely applied. + srot(isym)%timeinv=.FALSE. + srot(isym)%phase=0.d0 + ENDIF ! End of the ifSP if-then-else +C +C +C Computation of the rotational matrices in each sort basis : +C ----------------------------------------------------------- + ALLOCATE(srot(isym)%rotrep(lsym,nsort)) +C +C Initialization of the srot(isym)%rotrep field +C This field is a table of size (lsym*nsort) which contains the rotation matrices +C of isym in the representation basis associated to each included orbital of each atom. +C srot(isym)%rotrep = D(R[isym])_{new_i} + DO isrt=1,nsort + DO l=1,lsym + ALLOCATE(srot(isym)%rotrep(l,isrt)%mat(1,1)) + srot(isym)%rotrep(l,isrt)%mat(1,1)=0.d0 + ENDDO + ENDDO +C +C Computation of the elements 'mat' in srot(isym)%rotrep(l,isrt) + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO l=1,lsym +C The considered orbital is not included, hence no computation + IF (lsort(l,isrt)==0) cycle +C The considered orbital is included + IF (reptrans(l,isrt)%ifmixing) THEN +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) +C If this option is used, then ifSO=.TRUE. (because of the restriction in set_ang_trans.f) +C Moreover ifSP=.TRUE. (since ifSO => ifSP in this version) + DEALLOCATE(srot(isym)%rotrep(l,isrt)%mat) + ALLOCATE(srot(isym)%rotrep(l,isrt)%mat + & (1:2*(2*l+1),1:2*(2*l+1))) + ALLOCATE(tmp_rot(1:2*(2*l+1),1:2*(2*l+1))) + ALLOCATE(spinrot(1:2*(2*l+1),1:2*(2*l+1))) + spinrot=0.d0 +C Computation of the full spinor rotation matrix associated to isym. + CALL spinrotmat(spinrot,isym,l) +C Computation of srot(isym)%rotrep(l,isrt)%mat + tmp_rot(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1)), + & spinrot(1:2*(2*l+1),1:2*(2*l+1))) + srot(isym)%rotrep(l,isrt)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(tmp_rot(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(CONJG(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1))))) +C the field srot(isym)%rotrep(l,isrt)%mat = (reptrans)*spinrot(l)*inverse(reptrans) +C or srot(isym)%rotrep = D(R[isym])_{new_i} = D(R[isym])_{lm} +C which is exactly the expression of the spinor rotation matrix in the new basis. + DEALLOCATE(tmp_rot) + DEALLOCATE(spinrot) + ELSE +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) + DEALLOCATE(srot(isym)%rotrep(l,isrt)%mat) + ALLOCATE(srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l)) + ALLOCATE(tmp_rot(-l:l,-l:l)) +C Computation of srot(isym)%rotrep(l,isrt)%mat + tmp_rot(-l:l,-l:l)=MATMUL( + & reptrans(l,isrt)%transmat(-l:l,-l:l), + & srot(isym)%rotl(-l:l,-l:l,l)) + srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l)= + = MATMUL(tmp_rot(-l:l,-l:l), + & TRANSPOSE(CONJG(reptrans(l,isrt)%transmat(-l:l,-l:l)))) +C the field srot(isym)%rotrep(l,isrt)%mat = (reptrans)*rotl*inverse(reptrans) +C or srot(isym)%rotrep = D(R[isym])_{new_i} = D(R[isym])_{lm} +C which is exactly the expression of the rotation matrix for the up/up block in the new basis. + DEALLOCATE(tmp_rot) + ENDIF + ENDDO ! End of the l loop + ENDDO ! End of the isrt loop + ENDDO ! End of the isym loop +C +C +C ============================================================= +C Printing the matrix parameters in the file fort.17 for test : +C ============================================================= + DO isym=1,nsym + WRITE(17,'()') + WRITE(17,'(a,i3)')' Sym. op.: ',isym + DO i =1,3 + ALLOCATE(bufreal(3)) + bufreal(1:3)=srot(isym)%krotm(i,1:3) + WRITE(17,'(3f10.4)') bufreal + DEALLOCATE(bufreal) + ENDDO + WRITE(17,'(a,3f8.1,i4)')'a, b, g, iprop =', + & srot(isym)%a*180d0/Pi,srot(isym)%b*180d0/Pi, + & srot(isym)%g*180d0/Pi,srot(isym)%iprop +C Printing the data relative to SP option + IF (ifSP) THEN + WRITE(17,*)'If DIR. magn. mom. is inverted :' + & ,srot(isym)%timeinv + WRITE(17,*)'phase = ',srot(isym)%phase + ENDIF +C Printing the rotational matrices for each orbital number l. + WRITE(17,'()') + DO l=1,lsym + WRITE(17,'(a,a,i2)')'Rotation matrix ', + & 'D(R[isym])_{lm} for l = ',l + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)=srot(isym)%rotl(m,-l:l,l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ENDDO +C Printing the matrices rotrep(l,isrt)%mat + WRITE(17,'()') + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO l=1,lsym + IF (lsort(l,isrt)==0) cycle + WRITE(17,'(a,i2,a,i2)')'Representation for isrt = ', + & isrt,' and l= ',l + IF (reptrans(l,isrt)%ifmixing) THEN + DO m=1,2*(2*l+1) + ALLOCATE(bufcomp(1:2*(2*l+1))) + bufcomp(1:2*(2*l+1))= + & srot(isym)%rotrep(l,isrt)%mat(m,1:2*(2*l+1)) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ELSE + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)= + & srot(isym)%rotrep(l,isrt)%mat(m,-l:l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ENDIF + ENDDO + ENDDO + ENDDO +C +C +C ================================================================================= +C Applying time-reversal operator if the system is spin-polarized with Spin Orbit : +C ================================================================================= +C +C If the calculation is spin-polarized with spin-orbit, the magnetic spacegroup of the compound +C is of type III (black-and-white). The symmetry operations which reverse the z-axis must be +C multiplied by the time-reversal operator. +C If spin-orbit is not taken into account, all the field timeinv are .FALSE. and no time-reversal +C is applied, since the magnetic spacegroup of the compound is of type I (ordinary). + IF (ifSP) THEN +C The modification of srot(isym)%rotl is done for each isym + DO isym=1,nsym + DO l=1,lsym + IF (srot(isym)%timeinv) THEN +C The field srot(isym)%rotl is multiplied by the time-reversal operator in the complex basis. + ALLOCATE(tmpcomp(-l:l,-l:l)) + tmpcomp(-l:l,-l:l)= + & srot(isym)%rotl(-l:l,-l:l,l) + CALL timeinv_op(tmpcomp,(2*l+1),l,0) + srot(isym)%rotl(-l:l,-l:l,l)=tmpcomp(-l:l,-l:l) + DEALLOCATE(tmpcomp) +C The field srot(isym)%phase must not be modified. + END IF + END DO + END DO +C +C The other modification are done for each (isrt,l) included. + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO l=1,lsym +C The considered orbital is not included, hence no computation + IF (lsort(l,isrt)==0) cycle +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) + IF (reptrans(l,isrt)%ifmixing) THEN + DO isym=1,nsym + IF (srot(isym)%timeinv) THEN +C The field srot(isym)%rotrep(l,isrt)%mat is multiplied by the time-reversal operator in the corresponding basis of isrt. + CALL timeinv_op(srot(isym)%rotrep(l,isrt)%mat, + & 2*(2*l+1),l,isrt) + END IF + END DO ! End of the isym loop +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) + ELSE + DO isym=1,nsym + IF (srot(isym)%timeinv) THEN +C The field srot(isym)%rotrep(l,isrt)%mat is multiplied by the time-reversal operator in the corresponding basis of isrt. + CALL timeinv_op(srot(isym)%rotrep(l,isrt)%mat, + & (2*l+1),l,isrt) + END IF + END DO ! End of the isym loop + END IF ! End of the ifmixing if-then-else + END DO ! End of the l loop + END DO ! End of the isrt loop + END IF ! End of the ifSP if-then-else +C +C +C ====================================================================== +C Printing the time-reversal modification in the file fort.17 for test : +C ====================================================================== + IF (ifSP.AND.ifSO) THEN + WRITE(17,'()') + WRITE(17,'(a)') '---With time-reversal operation---' + WRITE(17,'()') +C Printing the srot(isym) operations if necessary : + DO isym=1,nsym + IF (srot(isym)%timeinv) THEN + WRITE(17,'()') + WRITE(17,'(a,i3)')' Sym. op.: ',isym +C Printing the new rotational matrices for each orbital number l. + WRITE(17,'()') + DO l=1,lsym + WRITE(17,'(a,a,i2)')'T*Rotation matrix ', + & 'D(T.R[isym])_{lm} for l = ',l + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)=srot(isym)%rotl(m,-l:l,l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ENDDO +C Printing the new matrices rotrep(l,isrt)%mat + WRITE(17,'()') + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO l=1,lsym + IF (lsort(l,isrt)==0) cycle + WRITE(17,'(a,i2,a,i2)') + & 'Representation for isrt = ',isrt,' and l= ',l + IF (reptrans(l,isrt)%ifmixing) THEN + DO m=1,2*(2*l+1) + ALLOCATE(bufcomp(1:2*(2*l+1))) + bufcomp(1:2*(2*l+1))= + & srot(isym)%rotrep(l,isrt)%mat(m,1:2*(2*l+1)) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ELSE + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)= + & srot(isym)%rotrep(l,isrt)%mat(m,-l:l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + END DO + END IF + END DO + END DO + END IF + ENDDO + END IF +C +C +C ============================================================ +C Creation of the global->local coordinate rotation matrices : +C ============================================================ + ALLOCATE(rotloc(natom)) + CALL printout(1) + WRITE(buf,'(a)')'-------------------------------------' + CALL printout(0) + WRITE(buf,'(a)')'Global-to-local-coordinates rotations' + CALL printout(1) + WRITE(buf,'(a)')'Properties of the symmetry operations :' + CALL printout(0) + WRITE(buf,'(a)') ' alpha, beta, gamma are their Euler angles.' + CALL printout(0) + WRITE(buf,'(a)') ' iprop is the value of their determinant.' + CALL printout(0) + CALL printout(0) + WRITE(buf,'(a)')' SORT alpha beta gamma iprop' + CALL printout(0) + READ(iusym,'()') + DO isrt=1,nsort +C Reading the data for the representative atom in case.dmftsym and printing them in case.outdmftpr : +C -------------------------------------------------------------------------------------------------- + iatomref=SUM(nmult(0:isrt-1))+1 + READ(iusym,'()') + DO i=1,3 + ALLOCATE(bufreal(3)) + READ(iusym,*) bufreal + rotloc(iatomref)%krotm(i,1:3)=bufreal(1:3) + DEALLOCATE(bufreal) + ENDDO +C the field rotloc(iatomref)%krotm = 3x3 matrices of rotation associated to the transformation Rloc +C Rloc = . The matrix was not multiplied by the value of iprop before being +C written in case.dmftsym (cf. SRC_lapw2/rotmat_dmft.f). +C rotloc(iatomref)%krotm can thus be either a proper or an improper rotation (with inversion). +C This reading line was chosen to be consistent with the writing line in rotmat_dmft (in SRC_lapw2) + READ(iusym,*)rotloc(iatomref)%a,rotloc(iatomref)%b, + & rotloc(iatomref)%g, rotloc(iatomref)%iprop + WRITE(buf,'(i5,3F10.1,5x,i3)')isrt, + & rotloc(iatomref)%a, rotloc(iatomref)%b, + & rotloc(iatomref)%g, rotloc(iatomref)%iprop + CALL printout(0) + rotloc(iatomref)%a=rotloc(iatomref)%a/180d0*Pi + rotloc(iatomref)%b=rotloc(iatomref)%b/180d0*Pi + rotloc(iatomref)%g=rotloc(iatomref)%g/180d0*Pi +C the field rotloc%a is linked to the Euler precession angle (alpha) +C the field rotloc%b is linked to the Euler nutation angle (beta) +C the field rotloc%c is linked to the Euler intrinsic rotation angle (gamma) +C They are read in case.dmftsym and printed in case.outdmftpr in degree and are then transformed into radians +C the field rotloc%iprop = value of the transformation determinant (should be 1 in almost all the cases), +C determines if there is an inversion in the transformation from global to local basis. + rotloc(iatomref)%krotm(1:3,1:3)=rotloc(iatomref)%iprop* + & rotloc(iatomref)%krotm(1:3,1:3) +C Now, the field rotloc(iatomref)%krotm described only the proper rotation associated to the transformation. +C +C Use of the subroutine dmat to compute the rotational matrix +C associated to the rotloc(iatomref) operation in a (2*l+1) orbital space : + ALLOCATE(tmat(1:2*lsym+1,1:2*lsym+1)) + ALLOCATE(tmp_dmat(1:2*lsym+1,1:2*lsym+1,1:lsym)) + DO l=1,lsym + tmat=0.d0 + CALL dmat(l,rotloc(iatomref)%a,rotloc(iatomref)%b, + & rotloc(iatomref)%g,REAL(rotloc(iatomref)%iprop,KIND=8), + & tmat,2*lsym+1) + tmp_dmat(1:2*l+1,1:2*l+1,l)=tmat(1:2*l+1,1:2*l+1) +C tmp_dmat = D(Rloc)_{lm} + ENDDO + DEALLOCATE(tmat) +C +C +C Storing the rotloc matrix and initializing the other fields for all equivalent atoms : +C -------------------------------------------------------------------------------------- +C All the equivalent atoms will have the same rotloc description. These data +C will be correctly redifined in the subroutine set_rotloc, where the action of the +C symmetry operation which transforms the representative atom in the considered one +C will be added. + DO imu=1,nmult(isrt) + iatom=SUM(nmult(0:isrt-1))+imu + IF(ifSP.AND.ifSO) THEN +C In this case, we have to consider the spinor rotation matrix associated to rotloc +C (the value of the Euler angle beta can be anything between 0 and Pi) + ALLOCATE(rotloc(iatom)%rotl(1:2*(2*lsym+1), + & 1:2*(2*lsym+1),lsym)) + rotloc(iatom)%rotl=0.d0 + DO l=1,lsym +C For each orbital (from l=0 to lsym) +C Calculation of the representation matrix of rotloc in the spin-space +C in agreement with Wien conventions used for the definition of spmt (in SRC_lapwdm/sym.f) +C Up/up and Dn/dn terms + factor=(rotloc(iatomref)%a+rotloc(iatomref)%g)/2.d0 + spmt(1,1)=EXP(CMPLX(0.d0,factor)) + & *DCOS(rotloc(iatomref)%b/2.d0) + spmt(2,2)=CONJG(spmt(1,1)) +C Up/dn and Dn/up terms + factor=-(rotloc(iatomref)%a-rotloc(iatomref)%g)/2.d0 + spmt(1,2)=EXP(CMPLX(0.d0,factor)) + & *DSIN(rotloc(iatomref)%b/2.d0) + spmt(2,1)=-CONJG(spmt(1,2)) +C Up/up block : + rotloc(iatom)%rotl(1:2*l+1,1:2*l+1,l)= + & spmt(1,1)*tmp_dmat(1:2*l+1,1:2*l+1,l) +C Dn/dn block : + rotloc(iatom)%rotl(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1),l)= + & spmt(2,2)*tmp_dmat(1:2*l+1,1:2*l+1,l) +C Up/dn block : + rotloc(iatom)%rotl(1:2*l+1,2*l+2:2*(2*l+1),l)= + & spmt(1,2)*tmp_dmat(1:2*l+1,1:2*l+1,l) +C Dn/up block : + rotloc(iatom)%rotl(2*l+2:2*(2*l+1),1:2*l+1,l)= + & spmt(2,1)*tmp_dmat(1:2*l+1,1:2*l+1,l) +C The fields rotloc(iatom)%rotl now contain D(rotloc)_{lm}xD(rotloc)_{1/2} + ENDDO + ELSE +C In this case, we can consider the spatial rotation matrix only +C since each spin space is independent (paramagnetic or spin-polarized without SO computation) + ALLOCATE(rotloc(iatom)%rotl(-lsym:lsym,-lsym:lsym,lsym)) + rotloc(iatom)%rotl=0.d0 + DO l=1,lsym + rotloc(iatom)%rotl(-l:l,-l:l,l)= + = tmp_dmat(1:2*l+1,1:2*l+1,l) +C The fields rotloc(iatom)%rotl now contain D(rotloc)_{lm} + ENDDO + ENDIF +C The fields rotloc(iatom)%a,b and c will now contain the parameters linked to +C the Euler angles of the local rotation rotloc. + IF(imu.gt.1) THEN + rotloc(iatom)%a=rotloc(iatomref)%a + rotloc(iatom)%b=rotloc(iatomref)%b + rotloc(iatom)%g=rotloc(iatomref)%g + rotloc(iatom)%iprop=rotloc(iatomref)%iprop + rotloc(iatom)%krotm(1:3,1:3)= + = rotloc(iatomref)%krotm(1:3,1:3) + ENDIF +C The fields rotloc%phase, timeinv and srotnum are initialized to their +C default value. + rotloc(iatom)%phase=0.d0 + rotloc(iatom)%timeinv=.FALSE. + rotloc(iatom)%srotnum=0 +C the field rotloc(iatom)%srotnum and timeinv will be recalculated in set_rotloc. + ENDDO + DEALLOCATE(tmp_dmat) + ENDDO ! End of the isrt loop +C +C +C ==================================================================== +C Printing the rotloc matrix parameters in the file fort.17 for test : +C ==================================================================== + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO imu=1,nmult(isrt) + iatom=SUM(nmult(0:isrt-1))+imu + WRITE(17,'()') + WRITE(17,'(2(a,i3))')' SORT ',isrt,' IMU= ',imu + DO i=1,3 + ALLOCATE(bufreal(3)) + bufreal(1:3)=rotloc(iatom)%krotm(i,1:3) + WRITE(17,'(3f10.4)') bufreal + DEALLOCATE(bufreal) + ENDDO + WRITE(17,'(a,3f8.1,i4)')'a, b, g, iprop ==', + & rotloc(iatom)%a*180d0/Pi,rotloc(iatom)%b*180d0/Pi, + & rotloc(iatom)%g*180d0/Pi,rotloc(iatom)%iprop +C Printing the data relative to SP option + IF (ifSP) THEN + WRITE(17,*)'If DIR. magn. mom. is inverted :' + & ,rotloc(iatom)%timeinv + WRITE(17,*)'phase = ',rotloc(iatom)%phase + ENDIF +C Printing the rotloc matrices for each orbital number l. + WRITE(17,'()') + DO l=1,lsym + WRITE(17,'(a,a,i2)')'Rotation matrix ', + & 'D(R[isym])_{lm} for l = ',l + IF(ifSP.AND.ifSO) THEN + DO m=1,2*(2*l+1) + ALLOCATE(bufcomp(1:2*(2*l+1))) + bufcomp(1:2*(2*l+1))=rotloc(iatom)%rotl(m,1:2*(2*l+1),l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ELSE + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)=rotloc(iatom)%rotl(m,-l:l,l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ENDIF + ENDDO + ENDDO + ENDDO +C +C +C ================================================================================== +C Computation of the true local rotation matrices for each non representative atom : +C ================================================================================== + CALL set_rotloc +C +C +C ==================================================================== +C Printing the rotloc matrix parameters in the file fort.17 for test : +C ==================================================================== + DO isrt=1,nsort + IF (notinclude(isrt)) cycle + DO imu=1,nmult(isrt) + iatom=SUM(nmult(0:isrt-1))+imu + WRITE(17,'()') + WRITE(17,'(2(a,i3))')' SORT ',isrt,' IMU= ',imu + DO i=1,3 + ALLOCATE(bufreal(3)) + bufreal(1:3)=rotloc(iatom)%krotm(i,1:3) + WRITE(17,'(3f10.4)') bufreal + DEALLOCATE(bufreal) + ENDDO + WRITE(17,'(a,3f8.1,i4)')'a, b, g, iprop ==', + & rotloc(iatom)%a*180d0/Pi,rotloc(iatom)%b*180d0/Pi, + & rotloc(iatom)%g*180d0/Pi,rotloc(iatom)%iprop +C Printing the data relative to SP option + IF (ifSP) THEN + WRITE(17,*)'If DIR. magn. mom. is inverted :' + & ,rotloc(iatom)%timeinv + WRITE(17,*)'phase = ',rotloc(iatom)%phase + ENDIF +C Printing the rotloc matrices for each orbital number l. + WRITE(17,'()') + DO l=1,lsym + WRITE(17,'(a,a,i2)')'Rotation matrix ', + & 'D(R[isym])_{lm} for l = ',l + IF(ifSP.AND.ifSO) THEN + DO m=1,2*(2*l+1) + ALLOCATE(bufcomp(1:2*(2*l+1))) + bufcomp(1:2*(2*l+1))=rotloc(iatom)%rotl(m,1:2*(2*l+1),l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ELSE + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)=rotloc(iatom)%rotl(m,-l:l,l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ENDIF + ENDDO +C Printing the matrices rotrep(l)%mat + WRITE(17,'()') + DO l=1,lsym + IF (lsort(l,isrt)==0) cycle + WRITE(17,'(a,i2)')'Representation for l= ',l + IF (ifSP.AND.ifSO) THEN + DO m=1,2*(2*l+1) + ALLOCATE(bufcomp(1:2*(2*l+1))) + bufcomp(1:2*(2*l+1))= + & rotloc(iatom)%rotrep(l)%mat(m,1:2*(2*l+1)) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ELSE + DO m=-l,l + ALLOCATE(bufcomp(-l:l)) + bufcomp(-l:l)= + & rotloc(iatom)%rotrep(l)%mat(m,-l:l) + WRITE(17,'(7(2f7.3,x))') bufcomp + DEALLOCATE(bufcomp) + ENDDO + ENDIF + ENDDO + ENDDO + ENDDO +C + RETURN + END + + + + + Subroutine dmat(l,a,b,c,det,DD,length) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine computes the inverse of the matrix of the %% +C %% representation of size (2*l+1) associated to the rotation %% +C %% described by (a,b,c) angles in Euler description and with %% +C %% determinant det. %% +C %% The obtained matrix is put in the variable DD. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + IMPLICIT REAL*8 (A-H,O-Z) + INTEGER l,m,n,ifac,length + COMPLEX*16 izero,imag, dd + dimension DD(length,length) + imag=(0d0,1d0) + izero=(0d0,0d0) + pi=acos(-1d0) + + do m=-l,l + do n=-l,l + call d_matrix(l,m,n,b,dm) + if (det.lt.-0.5) then + dd(l+m+1,n+l+1)=(-1)**l*cdexp(imag*n*a) + & *cdexp(imag*m*c)*dm + else + dd(l+m+1,n+l+1)=cdexp(imag*n*a) + & *cdexp(imag*m*c)*dm + end if + 3 format(2I3,2f10.6) + end do + end do + do j=1,2*l+1 + end do + 5 format(7(2f6.3,1X)) + + end + + + Subroutine d_matrix(l,m,n,b,dm) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine is called by the subroutine dmat to compute the %% +C %% the value of the coefficient dm. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + IMPLICIT REAL*8 (A-H,O-Z) + INTEGER l,m,n,t + + sum=0d0 + + f1=dfloat(ifac(l+m)*ifac(l-m))/ + & dfloat(ifac(l+n)*ifac(l-n)) + + do t=0,2*l + if ((l-m-t).ge.0.AND.(l-n-t).ge.0.AND.(t+n+m).ge.0) then +C general factor + f2=dfloat(ifac(l+n)*ifac(l-n))/dfloat(ifac(l-m-t) + & *ifac(m+n+t)*ifac(l-n-t)*ifac(t)) +C factor with sin(b/2) + if ((2*l-m-n-2*t).eq.0) then + f3=1. + else + f3=(sin(b/2))**(2*l-m-n-2*t) + end if +C factor with cos(b/2) + if ((2*t+n+m).eq.0) then + f4=1. + else + f4=(cos(b/2))**(2*t+n+m) + end if +! write(12,*)f1,f2,f3,f4 + sum=sum+(-1)**(l-m-t)*f2*f3*f4 + end if + end do + + dm=sqrt(f1)*sum + end + + + Integer Function ifac(n) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine computes the factorial of the number n %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + if (n.eq.0) then + ifac=1 + else + ifac=1 + do j=1,n + ifac=ifac*j + end do + end if + end + + + SUBROUTINE spinrotmat(spinrot,isym,l) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine sets up the complete spinor rotation matrix %% +C %% associated to the symmetry operation isym for the orbital l. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ----------------------------- + USE common_data + USE symm + IMPLICIT NONE + INTEGER :: l,isym + COMPLEX(KIND=8) :: ephase, det + REAL(KIND=8) :: factor + COMPLEX(KIND=8), DIMENSION(1:2*(2*l+1),1:2*(2*l+1)) :: spinrot + COMPLEX(KIND=8), DIMENSION(1:2,1:2) :: spmt +C + spinrot=0.d0 +C For a computation with spin polarized inputs : + IF (ifSP) THEN + IF (srot(isym)%timeinv) THEN +C In this case, the Euler angle Beta is Pi. The spinor rotation matrix is block-antidiagonal and +C the time reversal operation will be applied to keep the direction of the magnetization. +C Up/dn block : + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (g-a) in this case. +C as a result, ephase = exp(+i(g-a)/2) = -exp(+i(alpha-gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. + ephase=EXP(CMPLX(0.d0,factor)) + spinrot(1:2*l+1,2*l+2:2*(2*l+1))= + = ephase*srot(isym)%rotl(-l:l,-l:l,l) +C Dn/up block : + ephase=-CONJG(ephase) +C now, ephase = -exp(+i(a-g)/2) = exp(-i(alpha-gamma)/2) + spinrot(2*l+2:2*(2*l+1),1:2*l+1)= + = ephase*srot(isym)%rotl(-l:l,-l:l,l) + ELSE +C In this case, the Euler angle Beta is 0. The spinor rotation matrix is block-diagonal and +C no time reversal operation will be applied. +C Up/up block : + factor=srot(isym)%phase/2.d0 +C We remind that the field phase is (a+g) in this case. +C as a result, ephase = exp(+i(a+g)/2)=-exp(-i(alpha+gamma)/2) +C in good agreement with Wien conventions for the definition of this phase factor. + ephase=EXP(CMPLX(0.d0,factor)) + spinrot(1:2*l+1,1:2*l+1)= + = ephase*srot(isym)%rotl(-l:l,-l:l,l) +C Dn/dn block : + ephase=CONJG(ephase) +C now, ephase = exp(-i(a+g)/2) = -exp(+i(alpha+gamma)/2) + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + = ephase*srot(isym)%rotl(-l:l,-l:l,l) + ENDIF + ELSE +C For a computation with paramagnetic treatment input files. (not used in this version) +C +C In this case, there is no restriction on the value of the Euler angle beta. +C The general definition of a spinor rotation matrix is used. +C +C Calculation of the representation matrix of isym in the spin-space +C in agreement with Wien conventions used for the definition of spmt (in SRC_lapwdm/sym.f) +C Up/up and Dn/dn terms + factor=(srot(isym)%a+srot(isym)%g)/2.d0 + spmt(1,1)=EXP(CMPLX(0.d0,factor))*DCOS(srot(isym)%b/2.d0) + spmt(2,2)=CONJG(spmt(1,1)) +C Up/dn and Dn/up terms + factor=-(srot(isym)%a-srot(isym)%g)/2.d0 + spmt(1,2)=EXP(CMPLX(0.d0,factor))*DSIN(srot(isym)%b/2.d0) + spmt(2,1)=-CONJG(spmt(1,2)) +C Up/up block : + spinrot(1:2*l+1,1:2*l+1)= + & spmt(1,1)*srot(isym)%rotl(-l:l,-l:l,l) +C Dn/dn block : + spinrot(2*l+2:2*(2*l+1),2*l+2:2*(2*l+1))= + & spmt(2,2)*srot(isym)%rotl(-l:l,-l:l,l) +C Up/dn block : + spinrot(1:2*l+1,2*l+2:2*(2*l+1))= + & spmt(1,2)*srot(isym)%rotl(-l:l,-l:l,l) +C Dn/up block : + spinrot(2*l+2:2*(2*l+1),1:2*l+1)= + & spmt(2,1)*srot(isym)%rotl(-l:l,-l:l,l) + ENDIF +C + RETURN + END + diff --git a/fortran/dmftproj/symmetrize_mat.f b/fortran/dmftproj/symmetrize_mat.f new file mode 100644 index 00000000..694f75e5 --- /dev/null +++ b/fortran/dmftproj/symmetrize_mat.f @@ -0,0 +1,292 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE symmetrize_mat(Dmat,orbit,norbit) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine applies the symmetry operations to the %% +C %% density matrices stored in Dmat and puts the resulting %% +C %% density matrices into the local coordinate system. %% +C %% %% +C %% This version can be used for SO computations. %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definition of the variables : +C ---------------------------- + USE common_data + USE projections + USE symm + USE reps + IMPLICIT NONE + INTEGER :: norbit + TYPE(matrix), DIMENSION(nsp,norbit) :: Dmat + COMPLEX(KIND=8),DIMENSION(:,:,:,:), ALLOCATABLE :: sym_dmat + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: tmp_mat + COMPLEX(KIND=8):: ephase + TYPE(orbital), DIMENSION(norbit) :: orbit + INTEGER :: isym, iorb, iatom, jorb, is, is1, l, i, m + INTEGER :: isrt, jatom, imult, asym +C +C ========================================= +C Computation of the symmetrized matrices : +C ========================================= +C + iorb=1 +C Initialization of the iorb index. + DO WHILE (iorb.lt.(norbit+1)) +C The use of the while-loop was motivated by the idea of studying +C all the orbitals iorb associated to a same atomic sort isrt together. +C At the end, the index iorb is incremented by nmult(isrt) so that the +C following studied orbitals are associated to another atomic sort. + l=orbit(iorb)%l + isrt=orbit(iorb)%sort +C +C ----------------------------------------------------------------------------------- +C The s-orbitals are a particular case of a "non-mixing" basis and are treated here : +C ----------------------------------------------------------------------------------- + IF (l==0) THEN +C The table sym_dmat will store the symmetrized value of the density matrices of Dmat +C associated to a same atomic sort isrt. + ALLOCATE(sym_dmat(1,1,nsp,1:nmult(isrt))) + sym_dmat=0.d0 +C Its size is nmult(isrt) because symmetry operations can transform the representants +C of a same atomic sort one into another. +C +C Loop on the representants of the atomic sort isrt + DO imult=0,nmult(isrt)-1 + iatom=orbit(iorb+imult)%atom +C Loop on the symmetry operations of the system + DO isym=1,nsym + DO is=1,nsp + ALLOCATE(tmp_mat(1,1)) +C If the calculation uses spin-polarized input files, the application of the symmetry operation +C depends on the field srot%timeinv. + IF(ifSP.AND.srot(isym)%timeinv) THEN +C In this case (spin-polarized computation), the symmetry operation is block-diagonal in spin-space but +C the time reversal operator is included. + tmp_mat(1,1)=CONJG(Dmat(is,iorb+imult)%mat(1,1)) +C because of the antiunitarity of the operator, the conjugate of Dmat must be use + ELSE + tmp_mat(1,1)=Dmat(is,iorb+imult)%mat(1,1) + ENDIF +C +C Definition of the index where the transformed Dmat will be stored. [jorb = R[isym](iorb)] + jorb=srot(isym)%perm(iatom)-iatom+(imult+1) +C +C Computation of the phase factors in the case of a SO computation : +C ------------------------------------------------------------------ +C For up/up and dn/dn blocks, no phase factor is needed. + ephase=1.d0 +C For the up/dn block, initialisation of the phase factor + IF(is==3) THEN + ephase=EXP(CMPLX(0d0,srot(isym)%phase)) +C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(+i(g-a)) = exp(+i(alpha-gamma)) +C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(+i(a+g)) = exp(-i(alpha+gamma)) + ENDIF +C For the dn/up block, initialisation of the phase factor + IF(is==4) THEN + ephase=EXP(CMPLX(0d0,-srot(isym)%phase)) +C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(-i(g-a)) = exp(-i(alpha-gamma)) +C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(-i(a+g)) = exp(+i(alpha+gamma)) + ENDIF +C +C Application of the symmetry operation which changes iorb in jorb=R[isym](iorb) : +C -------------------------------------------------------------------------------- +C That's why the result is stored in the jorb section of sym_dmat. + sym_dmat(1,1,is,jorb)= + = sym_dmat(1,1,is,jorb)+tmp_mat(1,1)*ephase + DEALLOCATE(tmp_mat) + ENDDO ! End of the is loop + ENDDO ! End of the isym loop + ENDDO ! End of the imult loop +C +C Renormalization of the symmetrized density matrices : +C ----------------------------------------------------- + IF (nsym.gt.0) THEN + DO imult=0,nmult(isrt)-1 + DO is=1,nsp + Dmat(is,iorb+imult)%mat(1,1)= + & sym_dmat(1,1,is,imult+1)/nsym + ENDDO + ENDDO + ENDIF + DEALLOCATE(sym_dmat) +C Incrementation of the iorb index (for the while loop) + iorb=iorb+nmult(isrt) +C +C ----------------------------------------------------------------------------------------------------- +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) : +C ----------------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C The table sym_dmat will store the symmetrized value of the density matrices of Dmat +C associated to a same atomic sort isrt. + ALLOCATE(sym_dmat(1:2*(2*l+1),1:2*(2*l+1),1,1:nmult(isrt))) + sym_dmat=0.d0 +C Its size is nmult(isrt) because symmetry operations can transform the representants +C of a same atomic sort one into another. +C +C Loop on the representants of the atomic sort isrt + DO imult=0,nmult(isrt)-1 + iatom=orbit(iorb+imult)%atom +C Loop on the symmetry operations of the system + DO isym=1,nsym + ALLOCATE(tmp_mat(1:2*(2*l+1),1:2*(2*l+1))) +C We use the complete spin-space representation, so no trick on indices is necessary. + tmp_mat(1:2*(2*l+1),1:2*(2*l+1))= + & Dmat(1,iorb+imult)%mat(1:2*(2*l+1),1:2*(2*l+1)) +C If the calculation is spin-polarized, the symmetry operator is antiunitary. + IF(ifSP.AND.srot(isym)%timeinv) THEN + tmp_mat(1:2*(2*l+1),1:2*(2*l+1))= + & CONJG(tmp_mat(1:2*(2*l+1),1:2*(2*l+1))) + ENDIF +C Definition of the index where the transformed Dmat will be stored. [jorb = R[isym](iorb)] + jorb=srot(isym)%perm(iatom)-iatom+(imult+1) +C Application of the symmetry operation : +C --------------------------------------- +C The transformation is : srot%rotrep.tmpmat(iorb).inverse(sort%rotrep) = Dmat(jorb) +C or in other words, if R is a simple symmetry D(R[isym]) tmpmat(iorb) D(inverse(R[isym])) = Dmat(R[isym](iorb)) +C if R is multiplied by Theta D(R[isym]) tmpmat(iorb)* D(inverse(R[isym]))* = Dmat(R[isym](iorb)) + tmp_mat(1:2*(2*l+1),1:2*(2*l+1))= + = MATMUL(tmp_mat(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(CONJG(srot(isym)%rotrep(l,isrt) + % %mat(1:2*(2*l+1),1:2*(2*l+1)) )) ) + sym_dmat(1:2*(2*l+1),1:2*(2*l+1),1,jorb)= + = sym_dmat(1:2*(2*l+1),1:2*(2*l+1),1,jorb)+ + + MATMUL( srot(isym)%rotrep(l,isrt) + % %mat(1:2*(2*l+1),1:2*(2*l+1)) , + & tmp_mat(1:2*(2*l+1),1:2*(2*l+1))) + DEALLOCATE(tmp_mat) + ENDDO ! End of the isym loop + ENDDO ! End of the imult loop +C Renormalization of the symmetrized density matrices : +C ----------------------------------------------------- + IF (nsym.gt.0) THEN + DO imult=0,nmult(isrt)-1 + Dmat(1,iorb+imult)%mat(1:2*(2*l+1),1:2*(2*l+1))= + = sym_dmat(1:2*(2*l+1),1:2*(2*l+1),1,imult+1)/nsym + ENDDO + ENDIF + DEALLOCATE(sym_dmat) +C Incrementation of the iorb index (for the while loop) + iorb=iorb+nmult(isrt) +C +C ---------------------------------------------------------------------------------------------- +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) : +C ---------------------------------------------------------------------------------------------- + ELSE +C The table sym_dmat will store the symmetrized value of the density matrices of Dmat +C associated to a same atomic sort isrt. + ALLOCATE(sym_dmat(-l:l,-l:l,nsp,1:nmult(isrt))) + sym_dmat=0.d0 +C Its size is nmult(isrt) because symmetry operations can transform the representants +C of a same atomic sort one into another. +C +C Loop on the representants of the atomic sort isrt + DO imult=0,nmult(isrt)-1 + iatom=orbit(iorb+imult)%atom +C Loop on the symmetry operations of the system + asym=0 + DO isym=1,nsym + DO is=1,nsp + ALLOCATE(tmp_mat(-l:l,-l:l)) +C If the calculation uses spin-polarized input files, the application of the symmetry operation +C depends on the field srot%timeinv. + IF(ifSP.AND.srot(isym)%timeinv) THEN +C In this case (spin-polarized computation), the symmetry operation is block-diagonal in spin-space but +C the time reversal operatot is included. + tmp_mat(-l:l,-l:l)=CONJG( + & Dmat(is,iorb+imult)%mat(-l:l,-l:l)) +C because of antiunitarity of the operator, the conjugate of Dmat must be use + ELSE + tmp_mat(-l:l,-l:l)= + & Dmat(is,iorb+imult)%mat(-l:l,-l:l) + ENDIF +C +C Definition of the index where the transformed Dmat will be stored. [jorb = R[isym](iorb)] + jorb=srot(isym)%perm(iatom)-iatom+(imult+1) +C +C Computation of the phase factors in the case of a SO computation : +C ------------------------------------------------------------------ +C For up/up and dn/dn blocks, no phase factor is needed. + ephase=1.d0 +C For the up/dn block, initialisation of the phase factor + IF(is==3) THEN + ephase=EXP(CMPLX(0d0,srot(isym)%phase)) +C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(+i(g-a)) = exp(+i(alpha-gamma)) +C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(+i(a+g)) = exp(-i(alpha+gamma)) + ENDIF +C For the dn/up block, initialisation of the phase factor + IF(is==4) THEN + ephase=EXP(CMPLX(0d0,-srot(isym)%phase)) +C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(-i(g-a)) = exp(-i(alpha-gamma)) +C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(-i(a+g)) = exp(+i(alpha+gamma)) + ENDIF +C +C Application of the symmetry operation which changes iorb in jorb : +C ------------------------------------------------------------------ +C The transformation is : srot%rotrep.tmpmat(iorb).inverse(sort%rotrep) = Dmat(jorb) +C or in other words, if R is a simple symmetry D(R[isym]) tmpmat(iorb) D(inverse(R[isym])) = Dmat(R[isym](iorb)) +C if R is multiplied by T D(R[isym]) tmpmat(iorb)* D(inverse(R[isym]))* = Dmat(R[isym](iorb)) + tmp_mat(-l:l,-l:l)= + = MATMUL(tmp_mat(-l:l,-l:l), + & TRANSPOSE(CONJG( srot(isym) + & %rotrep(l,isrt)%mat(-l:l,-l:l) )) ) + sym_dmat(-l:l,-l:l,is,jorb)= + = sym_dmat(-l:l,-l:l,is,jorb)+ + + MATMUL(srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l), + & tmp_mat(-l:l,-l:l) )*ephase + DEALLOCATE(tmp_mat) + ENDDO ! End of the is loop + ENDDO ! End of the isym loop + ENDDO ! End of the imult loop +C +C Renormalization of the symmetrized density matrices : +C ----------------------------------------------------- + IF (nsym.gt.0) THEN + DO imult=0,nmult(isrt)-1 + DO is=1,nsp + Dmat(is,iorb+imult)%mat(-l:l,-l:l)= + = sym_dmat(-l:l,-l:l,is,imult+1)/(nsym-asym) + ENDDO + ENDDO + ENDIF + DEALLOCATE(sym_dmat) +C Incrementation of the iorb index (for the while loop) + iorb=iorb+nmult(isrt) + ENDIF ! End of the type basis if-then-else +C + ENDDO ! End of the while(iorb) loop +C +C +C ============================================================= +C Application of the time reversal operation if paramagnetism : +C ============================================================= +C If the system is paramagnetic, the magnetic group of the system +C is a type II Shubnikov group and time-reveral symmetry must be added +C to achieve the complete symmetrization. + IF (.not.ifSP) THEN + CALL add_timeinv(Dmat,orbit,norbit) + END IF +C + RETURN + END diff --git a/fortran/dmftproj/timeinv.f b/fortran/dmftproj/timeinv.f new file mode 100644 index 00000000..481df409 --- /dev/null +++ b/fortran/dmftproj/timeinv.f @@ -0,0 +1,289 @@ + +c ****************************************************************************** +c +c TRIQS: a Toolbox for Research in Interacting Quantum Systems +c +c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +c +c TRIQS is free software: you can redistribute it and/or modify it under the +c terms of the GNU General Public License as published by the Free Software +c Foundation, either version 3 of the License, or (at your option) any later +c version. +c +c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +c details. +c +c You should have received a copy of the GNU General Public License along with +c TRIQS. If not, see . +c +c *****************************************************************************/ + + SUBROUTINE timeinv_op(mat,lm,l,isrt) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine applies the time reversal operation to the %% +C %% matrix mat which is associated to the l orbital of the atomic %% +C %% isrt. (matrix size = lm) The matrix mat is assumed to already %% +C %% be in the desired basis associated to isrt. %% +C %% The calculation done is : %% +C %% reptrans*T*conjg((inv(reptrans))*conjg(mat) %% +C %% %% +C %% If isrt=0, the matrix mat is assumed to be in the spherical %% +C %% harmonics basis and no spin is considered. (lm = 2*l+1) %% +C %% The calculation done is then : T*conjg(mat) %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data + USE reps + IMPLICIT NONE + INTEGER :: lm,l,isrt + COMPLEX(KIND=8), DIMENSION(1:lm,1:lm) :: mat + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: tinv + COMPLEX(KIND=8), DIMENSION(:,:), ALLOCATABLE :: tmp_tinv + COMPLEX(KIND=8), DIMENSION(-l:l,-l:l) :: tmat + INTEGER :: m,n +C +C Definition of the complex conjugation operator in the spherical harmonic basis : +C -------------------------------------------------------------------------------- +C + tmat = CMPLX(0.d0,0.d0) + DO m=-l,l + tmat(m,-m)=(-1)**m + END DO +C +C +C Calculation of the Time-reversal operator in the desired representation basis : +C ------------------------------------------------------------------------------- +C + IF (isrt==0) THEN +C The case isrt=0 is a "default case" : +C mat is in the spherical harmonic basis (without spinor representation) + ALLOCATE(tinv(1:2*l+1,1:2*l+1)) + tinv(1:2*l+1,1:2*l+1)=tmat(-l:l,-l:l) + ELSE +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) + IF (reptrans(l,isrt)%ifmixing) THEN + ALLOCATE(tinv(1:2*(2*l+1),1:2*(2*l+1))) + ALLOCATE(tmp_tinv(1:2*(2*l+1),1:2*(2*l+1))) + tinv = CMPLX(0.d0,0.d0) + tmp_tinv = CMPLX(0.d0,0.d0) +C Definition of the time-reversal operator as a spinor-operator (multiplication by -i.sigma_y) + tinv(1:2*l+1,2*l+2:2*(2*l+1))=-tmat(-l:l,-l:l) + tinv(2*l+2:2*(2*l+1),1:2*l+1)=tmat(-l:l,-l:l) +C The time reversal operator is put in the desired basis. + tmp_tinv(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & reptrans(l,isrt)%transmat(1:2*(2*l+1),1:2*(2*l+1)), + & tinv(1:2*(2*l+1),1:2*(2*l+1))) + tinv(1:2*(2*l+1),1:2*(2*l+1))=MATMUL( + & tmp_tinv(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(reptrans(l,isrt)%transmat + & (1:2*(2*l+1),1:2*(2*l+1)) ) ) +C the result tinv = (reptrans)*tinv*transpose(reptrans) +C or tinv_{new_i} = tinv_{lm} ()* +C which is exactly the expression of the spinor operator in the new basis. + DEALLOCATE(tmp_tinv) +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) + ELSE + ALLOCATE(tinv(1:2*l+1,1:2*l+1)) + ALLOCATE(tmp_tinv(-l:l,-l:l)) + tinv = CMPLX(0.d0,0.d0) + tmp_tinv = CMPLX(0.d0,0.d0) +C The time reversal operator is put in the desired basis. + tmp_tinv(-l:l,-l:l)=MATMUL( + & reptrans(l,isrt)%transmat(-l:l,-l:l), + & tmat(-l:l,-l:l) ) + tinv(1:2*l+1,1:2*l+1)=MATMUL( + & tmp_tinv(-l:l,-l:l),TRANSPOSE( + & reptrans(l,isrt)%transmat(-l:l,-l:l)) ) + DEALLOCATE(tmp_tinv) + END IF +C the result tinv = (reptrans)*tinv*transpose(reptrans) +C or tinv_{new_i} = tinv_{lm} ()* +C which is exactly the expression of the operator in the new basis. + END IF +C +C +C Multiplication of the matrix mat by the time reversal operator : +C ---------------------------------------------------------------- +C + mat(1:lm,1:lm) = MATMUL( + & tinv(1:lm,1:lm),CONJG(mat(1:lm,1:lm)) ) + DEALLOCATE(tinv) +C The multiplication is the product of tinv and (mat)* +C + RETURN + END + + + + SUBROUTINE add_timeinv(Dmat,orbit,norbit) +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +C %% %% +C %% This subroutine calculates for each density matrix in Dmat %% +C %% its image by the time-reversal operator and adds it to the %% +C %% former one to get a time-symmetrized result. %% +C %% %% +C %% This operation is done only if the computation is paramagnetic %% +C %% %% +C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +C Definiton of the variables : +C ---------------------------- + USE common_data + USE projections + USE symm + USE reps + IMPLICIT NONE + INTEGER :: norbit + TYPE(matrix), DIMENSION(nsp,norbit) :: Dmat + COMPLEX(KIND=8),DIMENSION(:,:,:), ALLOCATABLE :: rot_dmat + COMPLEX(KIND=8),DIMENSION(:,:), ALLOCATABLE :: time_op + COMPLEX(KIND=8),DIMENSION(:,:,:), ALLOCATABLE :: tmp_mat + COMPLEX(KIND=8):: ephase + TYPE(orbital), DIMENSION(norbit) :: orbit + INTEGER :: isym, iorb, iatom, jorb, is, is1, l, i + INTEGER :: isrt, jatom, imult, m +C +C + DO iorb=1,norbit + l=orbit(iorb)%l + isrt=orbit(iorb)%sort + iatom=orbit(iorb)%atom +C ----------------------------------------------------------------------------------- +C The s-orbitals are a particular case of a "non-mixing" basis and are treated here : +C ----------------------------------------------------------------------------------- + IF(l==0) THEN + IF (nsp==1) THEN + Dmat(1,iorb)%mat(1,1) = + & ( Dmat(1,iorb)%mat(1,1)+ + & CONJG(Dmat(1,iorb)%mat(1,1)) )/2.d0 + ELSE + ALLOCATE(tmp_mat(1,1,nsp)) + tmp_mat=0.d0 +C Application of the time-reversal operation +C ------------------------------------------ + DO is=1,nsp + is1=is+(-1)**(is+1) +C the time reversal operation transforms up/up -1- in dn/dn -2- and up/dn -3- in dn/up -4- (and vice versa) + tmp_mat(1,1,is)=CONJG(Dmat(is1,iorb)%mat(1,1) ) + IF (is.gt.2) tmp_mat(1,1,is)=-tmp_mat(1,1,is) +C Off diagonal blocks are multiplied by (-1). + ENDDO +C Symmetrization of Dmat : +C ------------------------ + DO is=1,nsp + Dmat(is,iorb)%mat(1,1) = (Dmat(is,iorb)%mat(1,1)+ + & tmp_mat(1,1,is) )/2.d0 + ENDDO + DEALLOCATE(tmp_mat) + ENDIF +C ----------------------------------------------------------------------------------------------------- +C If the basis representation needs a complete spinor rotation approach (matrices of size 2*(2*l+1) ) : +C ----------------------------------------------------------------------------------------------------- + ELSEIF (reptrans(l,isrt)%ifmixing) THEN +C Calculation of the time-reversal operator : +C ------------------------------------------- + ALLOCATE(time_op(1:2*(2*l+1),1:2*(2*l+1))) + time_op(:,:)=0.d0 + DO m=1,2*(2*l+1) + time_op(m,m)=1.d0 + ENDDO +C time_op is Identity. + CALL timeinv_op(time_op,2*(2*l+1),l,isrt) +C time_op is now the time-reversal operator in the desired basis ({new_i}) +C +C Application of the time-reversal operation +C ------------------------------------------ + ALLOCATE(tmp_mat(1:2*(2*l+1),1:2*(2*l+1),1)) + tmp_mat(1:2*(2*l+1),1:2*(2*l+1),1)= + = MATMUL(Dmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1)), + & TRANSPOSE(time_op(1:2*(2*l+1),1:2*(2*l+1)) ) ) + tmp_mat(1:2*(2*l+1),1:2*(2*l+1),1)= + = MATMUL(time_op(1:2*(2*l+1),1:2*(2*l+1)), + & CONJG(tmp_mat(1:2*(2*l+1),1:2*(2*l+1),1) ) ) +C The operation performed is : time_op.conjugate(Dmat).transpose(conjugate(time_op)) +C or in other words, D(T)_{new_i} . Dmat* . D(inverse(T))*_{new_i} +C +C Symmetrization of Dmat : +C ------------------------ + Dmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1)) = + & ( Dmat(1,iorb)%mat(1:2*(2*l+1),1:2*(2*l+1)) + + & tmp_mat(1:2*(2*l+1),1:2*(2*l+1),1) )/2.d0 + DEALLOCATE(tmp_mat) + DEALLOCATE(time_op) +C ---------------------------------------------------------------------------------------------- +C If the basis representation can be reduce to the up/up block (matrices of size (2*l+1) only) : +C ---------------------------------------------------------------------------------------------- + ELSE +C Calculation of the time-reversal operator : +C ------------------------------------------- + ALLOCATE(time_op(-l:l,-l:l)) + time_op(:,:)=0.d0 + DO m=-l,l + time_op(m,m)=1.d0 + ENDDO +C time_op is Identity. + CALL timeinv_op(time_op,(2*l+1),l,isrt) +C time_op is now the time-reversal operator in the desired basis ({new_i}) +C + IF (nsp==1) THEN +C Application of the time-reversal operation and symmetrization : +C --------------------------------------------------------------- + ALLOCATE(tmp_mat(-l:l,-l:l,1)) + tmp_mat(-l:l,-l:l,1)= + = MATMUL( Dmat(1,iorb)%mat(-l:l,-l:l), + & TRANSPOSE(time_op(-l:l,-l:l) ) ) + tmp_mat(-l:l,-l:l,1)= + = MATMUL(time_op(-l:l,-l:l), + & CONJG(tmp_mat(-l:l,-l:l,1)) ) +C The operation performed is : time_op.conjugate(Dmat).transpose(conjugate(time_op)) +C or in other words, D(T)_{new_i} . Dmat* . D(inverse(T))*_{new_i} + Dmat(1,iorb)%mat(-l:l,-l:l) = + & ( Dmat(1,iorb)%mat(-l:l,-l:l) + + & tmp_mat(-l:l,-l:l,1) )/2.d0 + DEALLOCATE(tmp_mat) + ELSE +C Application of the time-reversal operation +C ------------------------------------------ + ALLOCATE(tmp_mat(-l:l,-l:l,nsp)) + DO is=1,nsp + is1=is+(-1)**(is+1) +C the time reversal operation transforms up/up -1- in dn/dn -2- and up/dn -3- in dn/up -4 (and vice versa) + tmp_mat(-l:l,-l:l,is)= + = MATMUL( Dmat(is1,iorb)%mat(-l:l,-l:l), + & TRANSPOSE( time_op(-l:l,-l:l) ) ) + tmp_mat(-l:l,-l:l,is)= + = MATMUL( time_op(-l:l,-l:l), + & CONJG( tmp_mat(-l:l,-l:l,is) ) ) +C The operation performed is : time_op.conjugate(Dmat).transpose(conjugate(time_op)) +C or in other words, D(T)_{new_i} . Dmat* . D(inverse(T))*_{new_i} + IF (is.gt.2) THEN + tmp_mat(-l:l,-l:l,is)=-tmp_mat(-l:l,-l:l,is) + ENDIF +C Off diagonal terms are multiplied by (-1). + ENDDO +C Symmetrization of Dmat : +C ------------------------ + DO is=1,nsp + Dmat(is,iorb)%mat(-l:l,-l:l) = + & (Dmat(is,iorb)%mat(-l:l,-l:l)+ + & tmp_mat(-l:l,-l:l,is) )/2.d0 + ENDDO + DEALLOCATE(tmp_mat) + ENDIF + DEALLOCATE(time_op) +C + ENDIF ! End of the type basis if-then-else + ENDDO ! End of the iorb loop +C + RETURN + END + + + + diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt new file mode 100644 index 00000000..9bf196ca --- /dev/null +++ b/python/CMakeLists.txt @@ -0,0 +1,18 @@ + +triqs_make_target_to_copy_all_py_files_from_python_dir_to_build_dir() + +execute_process(COMMAND ln -fs ${CMAKE_BINARY_DIR}/fortran/F90/vertex.so ${CMAKE_CURRENT_BINARY_DIR} ) + +add_subdirectory(converters) + +#installation +SET(PYTHON_SOURCES + ${CMAKE_CURRENT_SOURCE_DIR}/__init__.py + ${CMAKE_CURRENT_SOURCE_DIR}/solver_multiband.py + ${CMAKE_CURRENT_SOURCE_DIR}/sumk_lda.py + ${CMAKE_CURRENT_SOURCE_DIR}/sumk_lda_tools.py + ${CMAKE_CURRENT_SOURCE_DIR}/symmetry.py + ${CMAKE_CURRENT_SOURCE_DIR}/U_matrix.py + ) +install (FILES ${PYTHON_SOURCES} DESTINATION ${TRIQS_PYTHON_LIB_DEST}/applications/dft) + diff --git a/python/U_matrix.py b/python/U_matrix.py new file mode 100644 index 00000000..a2500c34 --- /dev/null +++ b/python/U_matrix.py @@ -0,0 +1,100 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +# calculates the four index U matrix + +import numpy +from types import * +from math import sqrt +import copy +from vertex import u4ind +#from pytriqs.applications.dft.vertex import u4ind + +class Umatrix: + """calculates, stores, and manipulates the four index U matrix""" + + def __init__(self, l, U_interact=0, J_hund=0): + + self.l = l + self.U_av = U_interact + self.J = J_hund + + self.N = 2*l+1 # multiplicity + + #self.Ucmplx = numpy.zeros([self.N,self.N,self.N,self.N],numpy.float_) + #self.Ucubic = numpy.zeros([self.N,self.N,self.N,self.N],numpy.float_) + + + def __call__(self, T = None, rcl = None): + """calculates the four index matrix. Slater parameters can be provided in rcl, + and a transformation matrix from complex harmonics to a specified other representation (e.g. cubic). + If T is not given, use standard complex harmonics.""" + + if rcl is None: rcl = self.get_rcl(self.U_av,self.J,self.l) + + if (T is None): + TM = numpy.identity(self.N,numpy.complex_) + else: + TM = T + self.Nmat = len(TM) + + self.Ufull = u4ind(rcl,TM) + + + + def reduce_matrix(self): + """Reduces the four-index matrix to two-index matrices.""" + + if (self.N==self.Nmat): + self.U = numpy.zeros([self.N,self.N],numpy.float_) # matrix for same spin + self.Up = numpy.zeros([self.N,self.N],numpy.float_) # matrix for opposite spin + + for m in range(self.N): + for mp in range(self.N): + self.U[m,mp] = self.Ufull[m,mp,m,mp].real - self.Ufull[m,mp,mp,m].real + self.Up[m,mp] = self.Ufull[m,mp,m,mp].real + else: + self.U = numpy.zeros([self.Nmat,self.Nmat],numpy.float_) # matrix + for m in range(self.Nmat): + for mp in range(self.Nmat): + self.U[m,mp] = self.Ufull[m,mp,m,mp].real - self.Ufull[m,mp,mp,m].real + + + + + + def get_rcl(self, U_int, J_hund, l): + + #rcl = numpy.array([0.0, 0.0, 0.0, 0.0],numpy.float_) + xx = l+1 + rcl = numpy.zeros([xx],numpy.float_) + if(l==2): + rcl[0] = U_int + rcl[1] = J_hund * 14.0 / (1.0 + 0.63) + rcl[2] = 0.630 * rcl[1] + elif(l==3): + rcl[0] = U_int + rcl[1] = 6435.0 * J_hund / (286.0 + 195.0 * 451.0 / 675.0 + 250.0 * 1001.0 / 2025.0) + rcl[2] = 451.0 * rcl[1] / 675.0 + rcl[3] = 1001.0 * rcl[1] / 2025.0 + + return rcl diff --git a/python/__init__.py b/python/__init__.py new file mode 100644 index 00000000..97fb2d7b --- /dev/null +++ b/python/__init__.py @@ -0,0 +1,31 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from sumk_lda import SumkLDA +from symmetry import Symmetry +from sumk_lda_tools import SumkLDATools +from U_matrix import Umatrix +from converters import * + +__all__ =['SumkLDA','Symmetry','SumkLDATools','Umatrix','Wien2kConverter'] + + diff --git a/python/converters/CMakeLists.txt b/python/converters/CMakeLists.txt new file mode 100644 index 00000000..96aeb02f --- /dev/null +++ b/python/converters/CMakeLists.txt @@ -0,0 +1,6 @@ +SET(PYTHON_SOURCES + ${CMAKE_CURRENT_SOURCE_DIR}/__init__.py + ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_converter.py + ) + +install (FILES ${PYTHON_SOURCES} DESTINATION ${TRIQS_PYTHON_LIB_DEST}/applications/dft/converters) diff --git a/python/converters/__init__.py b/python/converters/__init__.py new file mode 100644 index 00000000..80868cac --- /dev/null +++ b/python/converters/__init__.py @@ -0,0 +1,27 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from wien2k_converter import Wien2kConverter + +__all__ =['Wien2kConverter'] + + diff --git a/python/converters/wien2k_converter.py b/python/converters/wien2k_converter.py new file mode 100644 index 00000000..3c92b1f4 --- /dev/null +++ b/python/converters/wien2k_converter.py @@ -0,0 +1,581 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from types import * +import numpy +from pytriqs.archive import * +import pytriqs.utility.mpi as mpi +import string + + +def read_fortran_file (filename): + """ Returns a generator that yields all numbers in the Fortran file as float, one by one""" + import os.path + if not(os.path.exists(filename)) : raise IOError, "File %s does not exists"%filename + for line in open(filename,'r') : + for x in line.replace('D','E').split() : + yield string.atof(x) + + + +class Wien2kConverter: + """ + Conversion from Wien2k output to an hdf5 file, that can be used as input for the SumkLDA class. + """ + + def __init__(self, filename, lda_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False): + """ + Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so + on. + """ + + assert type(filename)==StringType,"LDA_file must be a filename" + self.hdf_file = filename+'.h5' + self.lda_file = filename+'.ctqmcout' + self.symm_file = filename+'.symqmc' + self.parproj_file = filename+'.parproj' + self.symmpar_file = filename+'.sympar' + self.band_file = filename+'.outband' + self.lda_subgrp = lda_subgrp + self.symm_subgrp = symm_subgrp + + # Checks if h5 file is there and repacks it if wanted: + import os.path + if (os.path.exists(self.hdf_file) and repacking): + self.__repack() + + + + def convert_dmft_input(self): + """ + Reads the input files, and stores the data in the HDFfile + """ + + + if not (mpi.is_master_node()): return # do it only on master: + mpi.report("Reading input from %s..."%self.lda_file) + + # Read and write only on Master!!! + # R is a generator : each R.Next() will return the next number in the file + R = read_fortran_file(self.lda_file) + try: + energy_unit = R.next() # read the energy convertion factor + n_k = int(R.next()) # read the number of k points + k_dep_projection = 1 + SP = int(R.next()) # flag for spin-polarised calculation + SO = int(R.next()) # flag for spin-orbit calculation + charge_below = R.next() # total charge below energy window + density_required = R.next() # total density required, for setting the chemical potential + symm_op = 1 # Use symmetry groups for the k-sum + + # the information on the non-correlated shells is not important here, maybe skip: + n_shells = int(R.next()) # number of shells (e.g. Fe d, As p, O p) in the unit cell, + # corresponds to index R in formulas + shells = [ [ int(R.next()) for i in range(4) ] for icrsh in range(n_shells) ] # reads iatom, sort, l, dim + #shells = numpy.array(shells) + + n_corr_shells = int(R.next()) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell, + # corresponds to index R in formulas + # now read the information about the shells: + corr_shells = [ [ int(R.next()) for i in range(6) ] for icrsh in range(n_corr_shells) ] # reads iatom, sort, l, dim, SO flag, irep + + self.inequiv_shells(corr_shells) # determine the number of inequivalent correlated shells, has to be known for further reading... + #corr_shells = numpy.array(corr_shells) + + use_rotations = 1 + rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)] + + # read the matrices + rot_mat_time_inv = [0 for i in range(n_corr_shells)] + + for icrsh in xrange(n_corr_shells): + for i in xrange(corr_shells[icrsh][3]): # read real part: + for j in xrange(corr_shells[icrsh][3]): + rot_mat[icrsh][i,j] = R.next() + for i in xrange(corr_shells[icrsh][3]): # read imaginary part: + for j in xrange(corr_shells[icrsh][3]): + rot_mat[icrsh][i,j] += 1j * R.next() + + if (SP==1): # read time inversion flag: + rot_mat_time_inv[icrsh] = int(R.next()) + + + + # Read here the infos for the transformation of the basis: + n_reps = [1 for i in range(self.n_inequiv_corr_shells)] + dim_reps = [0 for i in range(self.n_inequiv_corr_shells)] + T = [] + for icrsh in range(self.n_inequiv_corr_shells): + n_reps[icrsh] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg + dim_reps[icrsh] = [int(R.next()) for i in range(n_reps[icrsh])] # dimensions of the subsets + + # The transformation matrix: + # it is of dimension 2l+1, if no SO, and 2*(2l+1) with SO!! + #T = [] + #for ish in xrange(self.n_inequiv_corr_shells): + ll = 2*corr_shells[self.invshellmap[icrsh]][2]+1 + lmax = ll * (corr_shells[self.invshellmap[icrsh]][4] + 1) + T.append(numpy.zeros([lmax,lmax],numpy.complex_)) + + # now read it from file: + for i in xrange(lmax): + for j in xrange(lmax): + T[icrsh][i,j] = R.next() + for i in xrange(lmax): + for j in xrange(lmax): + T[icrsh][i,j] += 1j * R.next() + + + # Spin blocks to be read: + n_spin_blocs = SP + 1 - SO + + + # read the list of n_orbitals for all k points + n_orbitals = numpy.zeros([n_k,n_spin_blocs],numpy.int) + #n_orbitals = [ [0 for isp in range(n_spin_blocs)] for ik in xrange(n_k)] + for isp in range(n_spin_blocs): + for ik in xrange(n_k): + #n_orbitals[ik][isp] = int(R.next()) + n_orbitals[ik,isp] = int(R.next()) + #print n_orbitals + + + # Initialise the projectors: + #proj_mat = [ [ [numpy.zeros([corr_shells[icrsh][3], n_orbitals[ik][isp]], numpy.complex_) + # for icrsh in range (n_corr_shells)] + # for isp in range(n_spin_blocs)] + # for ik in range(n_k) ] + proj_mat = numpy.zeros([n_k,n_spin_blocs,n_corr_shells,max(numpy.array(corr_shells)[:,3]),max(n_orbitals)],numpy.complex_) + + + # Read the projectors from the file: + for ik in xrange(n_k): + for icrsh in range(n_corr_shells): + no = corr_shells[icrsh][3] + # first Real part for BOTH spins, due to conventions in dmftproj: + for isp in range(n_spin_blocs): + for i in xrange(no): + for j in xrange(n_orbitals[ik][isp]): + #proj_mat[ik][isp][icrsh][i,j] = R.next() + proj_mat[ik,isp,icrsh,i,j] = R.next() + # now Imag part: + for isp in range(n_spin_blocs): + for i in xrange(no): + for j in xrange(n_orbitals[ik][isp]): + #proj_mat[ik][isp][icrsh][i,j] += 1j * R.next() + proj_mat[ik,isp,icrsh,i,j] += 1j * R.next() + + + # now define the arrays for weights and hopping ... + bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation + #hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_) + # for isp in range(n_spin_blocs)] for ik in xrange(n_k) ] + hopping = numpy.zeros([n_k,n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_) + + # weights in the file + for ik in xrange(n_k) : bz_weights[ik] = R.next() + + # if the sum over spins is in the weights, take it out again!! + sm = sum(bz_weights) + bz_weights[:] /= sm + + # Grab the H + # we use now the convention of a DIAGONAL Hamiltonian!!!! + for isp in range(n_spin_blocs): + for ik in xrange(n_k) : + no = n_orbitals[ik][isp] + for i in xrange(no): + #hopping[ik][isp][i,i] = R.next() * energy_unit + hopping[ik,isp,i,i] = R.next() * energy_unit + + #keep some things that we need for reading parproj: + self.n_shells = n_shells + self.shells = shells + self.n_corr_shells = n_corr_shells + self.corr_shells = corr_shells + self.n_spin_blocs = n_spin_blocs + self.n_orbitals = n_orbitals + self.n_k = n_k + self.SO = SO + self.SP = SP + self.energy_unit = energy_unit + except StopIteration : # a more explicit error if the file is corrupted. + raise "SumkLDA : reading file HMLT_file failed!" + + R.close() + + #print proj_mat[0] + + #----------------------------------------- + # Store the input into HDF5: + ar = HDFArchive(self.hdf_file,'a') + if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp) + # The subgroup containing the data. If it does not exist, it is created. + # If it exists, the data is overwritten!!! + + ar[self.lda_subgrp]['energy_unit'] = energy_unit + ar[self.lda_subgrp]['n_k'] = n_k + ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection + ar[self.lda_subgrp]['SP'] = SP + ar[self.lda_subgrp]['SO'] = SO + ar[self.lda_subgrp]['charge_below'] = charge_below + ar[self.lda_subgrp]['density_required'] = density_required + ar[self.lda_subgrp]['symm_op'] = symm_op + ar[self.lda_subgrp]['n_shells'] = n_shells + ar[self.lda_subgrp]['shells'] = shells + ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells + ar[self.lda_subgrp]['corr_shells'] = corr_shells + ar[self.lda_subgrp]['use_rotations'] = use_rotations + ar[self.lda_subgrp]['rot_mat'] = rot_mat + ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv + ar[self.lda_subgrp]['n_reps'] = n_reps + ar[self.lda_subgrp]['dim_reps'] = dim_reps + ar[self.lda_subgrp]['T'] = T + ar[self.lda_subgrp]['n_orbitals'] = n_orbitals + ar[self.lda_subgrp]['proj_mat'] = proj_mat + ar[self.lda_subgrp]['bz_weights'] = bz_weights + ar[self.lda_subgrp]['hopping'] = hopping + + del ar + + # Symmetries are used, + # Now do the symmetries for correlated orbitals: + self.read_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP) + + + def convert_parproj_input(self, par_proj_subgrp='SumK_LDA_ParProj', symm_par_subgrp='SymmPar'): + """ + Reads the input for the partial charges projectors from case.parproj, and stores it in the symm_par_subgrp + group in the HDF5. + """ + + if not (mpi.is_master_node()): return + + self.par_proj_subgrp = par_proj_subgrp + self.symm_par_subgrp = symm_par_subgrp + + mpi.report("Reading parproj input from %s..."%self.parproj_file) + + dens_mat_below = [ [numpy.zeros([self.shells[ish][3],self.shells[ish][3]],numpy.complex_) for ish in range(self.n_shells)] + for isp in range(self.n_spin_blocs) ] + + R = read_fortran_file(self.parproj_file) + #try: + + n_parproj = [int(R.next()) for i in range(self.n_shells)] + n_parproj = numpy.array(n_parproj) + + # Initialise P, here a double list of matrices: + #proj_mat_pc = [ [ [ [numpy.zeros([self.shells[ish][3], self.n_orbitals[ik][isp]], numpy.complex_) + # for ir in range(n_parproj[ish])] + # for ish in range (self.n_shells) ] + # for isp in range(self.n_spin_blocs) ] + # for ik in range(self.n_k) ] + + proj_mat_pc = numpy.zeros([self.n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(self.n_orbitals)],numpy.complex_) + + rot_mat_all = [numpy.identity(self.shells[ish][3],numpy.complex_) for ish in xrange(self.n_shells)] + rot_mat_all_time_inv = [0 for i in range(self.n_shells)] + + for ish in range(self.n_shells): + #print ish + # read first the projectors for this orbital: + for ik in xrange(self.n_k): + for ir in range(n_parproj[ish]): + for isp in range(self.n_spin_blocs): + + for i in xrange(self.shells[ish][3]): # read real part: + for j in xrange(self.n_orbitals[ik][isp]): + proj_mat_pc[ik,isp,ish,ir,i,j] = R.next() + + for isp in range(self.n_spin_blocs): + for i in xrange(self.shells[ish][3]): # read imaginary part: + for j in xrange(self.n_orbitals[ik][isp]): + proj_mat_pc[ik,isp,ish,ir,i,j] += 1j * R.next() + + + # now read the Density Matrix for this orbital below the energy window: + for isp in range(self.n_spin_blocs): + for i in xrange(self.shells[ish][3]): # read real part: + for j in xrange(self.shells[ish][3]): + dens_mat_below[isp][ish][i,j] = R.next() + for isp in range(self.n_spin_blocs): + for i in xrange(self.shells[ish][3]): # read imaginary part: + for j in xrange(self.shells[ish][3]): + dens_mat_below[isp][ish][i,j] += 1j * R.next() + if (self.SP==0): dens_mat_below[isp][ish] /= 2.0 + + # Global -> local rotation matrix for this shell: + for i in xrange(self.shells[ish][3]): # read real part: + for j in xrange(self.shells[ish][3]): + rot_mat_all[ish][i,j] = R.next() + for i in xrange(self.shells[ish][3]): # read imaginary part: + for j in xrange(self.shells[ish][3]): + rot_mat_all[ish][i,j] += 1j * R.next() + + #print Dens_Mat_below[0][ish],Dens_Mat_below[1][ish] + + if (self.SP): + rot_mat_all_time_inv[ish] = int(R.next()) + + #except StopIteration : # a more explicit error if the file is corrupted. + # raise "Wien2kConverter: reading file for Projectors failed!" + R.close() + + #----------------------------------------- + # Store the input into HDF5: + ar = HDFArchive(self.hdf_file,'a') + if not (self.par_proj_subgrp in ar): ar.create_group(self.par_proj_subgrp) + # The subgroup containing the data. If it does not exist, it is created. + # If it exists, the data is overwritten!!! + thingstowrite = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv'] + for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.par_proj_subgrp,it,it) + del ar + + # Symmetries are used, + # Now do the symmetries for all orbitals: + self.read_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP) + + + def convert_bands_input(self, bands_subgrp = 'SumK_LDA_Bands'): + """ + Converts the input for momentum resolved spectral functions, and stores it in bands_subgrp in the + HDF5. + """ + + if not (mpi.is_master_node()): return + + self.bands_subgrp = bands_subgrp + mpi.report("Reading bands input from %s..."%self.band_file) + + R = read_fortran_file(self.band_file) + try: + n_k = int(R.next()) + + # read the list of n_orbitals for all k points + n_orbitals = numpy.zeros([n_k,self.n_spin_blocs],numpy.int) + for isp in range(self.n_spin_blocs): + for ik in xrange(n_k): + n_orbitals[ik,isp] = int(R.next()) + + # Initialise the projectors: + #proj_mat = [ [ [numpy.zeros([self.corr_shells[icrsh][3], n_orbitals[ik][isp]], numpy.complex_) + # for icrsh in range (self.n_corr_shells)] + # for isp in range(self.n_spin_blocs)] + # for ik in range(n_k) ] + proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max(numpy.array(self.corr_shells)[:,3]),max(n_orbitals)],numpy.complex_) + + # Read the projectors from the file: + for ik in xrange(n_k): + for icrsh in range(self.n_corr_shells): + no = self.corr_shells[icrsh][3] + # first Real part for BOTH spins, due to conventions in dmftproj: + for isp in range(self.n_spin_blocs): + for i in xrange(no): + for j in xrange(n_orbitals[ik,isp]): + proj_mat[ik,isp,icrsh,i,j] = R.next() + # now Imag part: + for isp in range(self.n_spin_blocs): + for i in xrange(no): + for j in xrange(n_orbitals[ik,isp]): + proj_mat[ik,isp,icrsh,i,j] += 1j * R.next() + + #hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_) + # for isp in range(self.n_spin_blocs)] for ik in xrange(n_k) ] + hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_) + + # Grab the H + # we use now the convention of a DIAGONAL Hamiltonian!!!! + for isp in range(self.n_spin_blocs): + for ik in xrange(n_k) : + no = n_orbitals[ik,isp] + for i in xrange(no): + hopping[ik,isp,i,i] = R.next() * self.energy_unit + + # now read the partial projectors: + n_parproj = [int(R.next()) for i in range(self.n_shells)] + n_parproj = numpy.array(n_parproj) + + # Initialise P, here a double list of matrices: + #proj_mat_pc = [ [ [ [numpy.zeros([self.shells[ish][3], n_orbitals[ik][isp]], numpy.complex_) + # for ir in range(n_parproj[ish])] + # for ish in range (self.n_shells) ] + # for isp in range(self.n_spin_blocs) ] + # for ik in range(n_k) ] + proj_mat_pc = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(n_orbitals)],numpy.complex_) + + + for ish in range(self.n_shells): + + for ik in xrange(n_k): + for ir in range(n_parproj[ish]): + for isp in range(self.n_spin_blocs): + + for i in xrange(self.shells[ish][3]): # read real part: + for j in xrange(n_orbitals[ik,isp]): + proj_mat_pc[ik,isp,ish,ir,i,j] = R.next() + + for i in xrange(self.shells[ish][3]): # read imaginary part: + for j in xrange(n_orbitals[ik,isp]): + proj_mat_pc[ik,isp,ish,ir,i,j] += 1j * R.next() + + except StopIteration : # a more explicit error if the file is corrupted. + raise "SumkLDA : reading file HMLT_file failed!" + + R.close() + # reading done! + + #----------------------------------------- + # Store the input into HDF5: + ar = HDFArchive(self.hdf_file,'a') + if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp) + # The subgroup containing the data. If it does not exist, it is created. + # If it exists, the data is overwritten!!! + thingstowrite = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc'] + for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.bands_subgrp,it,it) + + #ar[self.bands_subgrp]['n_k'] = n_k + #ar[self.bands_subgrp]['n_orbitals'] = n_orbitals + #ar[self.bands_subgrp]['proj_mat'] = proj_mat + #self.proj_mat = proj_mat + #self.n_orbitals = n_orbitals + #self.n_k = n_k + #self.hopping = hopping + del ar + + + + + + def read_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP): + """ + Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc. + """ + + if not (mpi.is_master_node()): return + + mpi.report("Reading symmetry input from %s..."%symm_file) + + n_orbits = len(orbits) + R=read_fortran_file(symm_file) + + try: + n_s = int(R.next()) # Number of symmetry operations + n_atoms = int(R.next()) # number of atoms involved + perm = [ [int(R.next()) for i in xrange(n_atoms)] for j in xrange(n_s) ] # list of permutations of the atoms + if SP: + time_inv = [ int(R.next()) for j in xrange(n_s) ] # timeinversion for SO xoupling + else: + time_inv = [ 0 for j in xrange(n_s) ] + + # Now read matrices: + mat = [] + for in_s in xrange(n_s): + + mat.append( [ numpy.zeros([orbits[orb][3], orbits[orb][3]],numpy.complex_) for orb in xrange(n_orbits) ] ) + for orb in range(n_orbits): + for i in xrange(orbits[orb][3]): + for j in xrange(orbits[orb][3]): + mat[in_s][orb][i,j] = R.next() # real part + for i in xrange(orbits[orb][3]): + for j in xrange(orbits[orb][3]): + mat[in_s][orb][i,j] += 1j * R.next() # imaginary part + + # determine the inequivalent shells: + #SHOULD BE FINALLY REMOVED, PUT IT FOR ALL ORBITALS!!!!! + #self.inequiv_shells(orbits) + mat_tinv = [numpy.identity(orbits[orb][3],numpy.complex_) + for orb in range(n_orbits)] + + if ((SO==0) and (SP==0)): + # here we need an additional time inversion operation, so read it: + for orb in range(n_orbits): + for i in xrange(orbits[orb][3]): + for j in xrange(orbits[orb][3]): + mat_tinv[orb][i,j] = R.next() # real part + for i in xrange(orbits[orb][3]): + for j in xrange(orbits[orb][3]): + mat_tinv[orb][i,j] += 1j * R.next() # imaginary part + + + + except StopIteration : # a more explicit error if the file is corrupted. + raise "Symmetry : reading file failed!" + + R.close() + + # Save it to the HDF: + ar=HDFArchive(self.hdf_file,'a') + if not (symm_subgrp in ar): ar.create_group(symm_subgrp) + thingstowrite = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv'] + for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(symm_subgrp,it,it) + del ar + + + + def __repack(self): + """Calls the h5repack routine, in order to reduce the file size of the hdf5 archive. + Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise + the hdf5 linking is broken!!!""" + + import subprocess + + if not (mpi.is_master_node()): return + + mpi.report("Repacking the file %s"%self.hdf_file) + + retcode = subprocess.call(["h5repack","-i%s"%self.hdf_file, "-otemphgfrt.h5"]) + if (retcode!=0): + mpi.report("h5repack failed!") + else: + subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file]) + + + + def inequiv_shells(self,lst): + """ + The number of inequivalent shells is calculated from lst, and a mapping is given as + map(i_corr_shells) = i_inequiv_corr_shells + invmap(i_inequiv_corr_shells) = i_corr_shells + in order to put the Self energies to all equivalent shells, and for extracting Gloc + """ + + tmp = [] + self.shellmap = [0 for i in range(len(lst))] + self.invshellmap = [0] + self.n_inequiv_corr_shells = 1 + tmp.append( lst[0][1:3] ) + + if (len(lst)>1): + for i in range(len(lst)-1): + + fnd = False + for j in range(self.n_inequiv_corr_shells): + if (tmp[j]==lst[i+1][1:3]): + fnd = True + self.shellmap[i+1] = j + if (fnd==False): + self.shellmap[i+1] = self.n_inequiv_corr_shells + self.n_inequiv_corr_shells += 1 + tmp.append( lst[i+1][1:3] ) + self.invshellmap.append(i+1) + diff --git a/python/solver_multiband.py b/python/solver_multiband.py new file mode 100644 index 00000000..6eee0c8c --- /dev/null +++ b/python/solver_multiband.py @@ -0,0 +1,449 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + + +#from pytriqs.applications.dft.U_matrix import * +from U_matrix import * +#from pytriqs.applications.impurity_solvers.operators import * +from pytriqs.operators import * +from pytriqs.applications.impurity_solvers.ctqmc_hyb import Solver +import pytriqs.utility.mpi as mpi +from types import * +import numpy + +def sum_list(L): + """ Can sum any list""" + return reduce(lambda x, y: x+y, L) if len(L)>0 else [] + +######################################### +# +# Solver for the Multi-Band problem +# +######################################### + + +class SolverMultiBand(Solver): + """ + This is a general solver for a multiband local Hamiltonian. + Calling arguments: + beta = inverse temperature + n_orb = Number of local orbitals + U_interact = Average Coulomb interaction + J_hund = Hund coupling + use_spinflip = true/false + use_pairhop = true/false + use_matrix: Use the interaction matrix calculated from the Slater integrals + is use_matrix, you need also: + l: angular momentum of the orbital, l=2 is d + T: Transformation matrix for U vertex. If not present, use standard complex harmonics + + """ + + def __init__(self, beta, n_orb, gf_struct = False, map = False): + + self.n_orb = n_orb + + # either get or construct gf_struct + if (gf_struct): + assert map, "give also the mapping!" + self.map = map + else: + # standard gf_struct and map + gf_struct = [ ('%s'%(ud),[n for n in range(n_orb)]) for ud in ['up','down'] ] + self.map = {'up' : ['up' for v in range(n_orb)], 'down' : ['down' for v in range(n_orb)]} + + # now initialize the solver with the stuff given above: + Solver.__init__(self, beta = beta, gf_struct = gf_struct) + + + def solve(self, U_interact=None, J_hund=None, use_spinflip=False, + use_matrix = True, l=2, T=None, dim_reps=None, irep=None, deg_orbs = [], sl_int = None, **params): + + self.use_spinflip = use_spinflip + self.U, self.Up, self.U4ind, self.offset = set_U_matrix(U_interact,J_hund,self.n_orb,l,use_matrix,T,sl_int,use_spinflip,dim_reps,irep) + + # define mapping of indices: + self.map_ind={} + for nm in self.map: + bl_names = self.map[nm] + block = [] + for a,al in self.gf_struct: + if a in bl_names: block.append(al) + + self.map_ind[nm] = range(self.n_orb) + i = 0 + for al in block: + cnt = 0 + for a in range(len(al)): + self.map_ind[nm][i] = cnt + i = i+1 + cnt = cnt+1 + + # set the Hamiltonian + if (use_spinflip==False): + Hamiltonian = self.__set_hamiltonian_density() + else: + if (use_matrix): + #Hamiltonian = self.__set_full_hamiltonian_slater() + Hamiltonian = self.__set_spinflip_hamiltonian_slater() + else: + Hamiltonian = self.__set_full_hamiltonian_kanamori(J_hund = J_hund) + + # set the Quantum numbers + Quantum_Numbers = self.__set_quantum_numbers(self.gf_struct) + + # Determine if there are only blocs of size 1: + self.blocssizeone = True + for ib in self.gf_struct: + if (len(ib[1])>1): self.blocssizeone = False + + nc = params.pop("n_cycles",10000) + if ((self.blocssizeone) and (self.use_spinflip==False)): + use_seg = True + else: + use_seg = False + #gm = self.set_global_moves(deg_orbs) + + Solver.solve(self,H_local = Hamiltonian, quantum_numbers = Quantum_Numbers, n_cycles = nc, use_segment_picture = use_seg, **params) + + + def set_global_moves(self, deg_orbs, factor=0.05): + # Sets some global moves given orbital degeneracies: + + strbl = '' + strind = '' + inddone = [] + + for orbs in deg_orbs: + ln = len(orbs) + orbsorted = sorted(orbs) + for ii in range(ln): + if (strbl!=''): strbl += ',' + bl1 = orbsorted[ii] + bl2 = orbsorted[(ii+1)%ln] + ind1 = [ll for ll in self.Sigma[bl1].indices ] + ind2 = [ll for ll in self.Sigma[bl2].indices ] + + strbl += "'" + bl1 + "':'" + bl2 + "'" + for kk, ind in enumerate(ind1): + if not (ind in inddone): + if (strind!=''): strind += ',' + strind += '%s:%s'%(ind1[kk],ind2[kk]) + inddone.append(ind) + + + if len(deg_orbs)>0: + str = 'Global_Moves = [ (%s, lambda (a,alpha,dag) : ({ '%factor + strbl + ' }[a], {' + strind + '}[alpha], dag) )]' + exec str + return Global_Moves + else: + return [] + + + def __set_hamiltonian_density(self): + # density-density Hamiltonian: + + spinblocs = [v for v in self.map] + #print spinblocs + Hamiltonian = N(self.map[spinblocs[0]][0],0) # initialize it + + for sp1 in spinblocs: + for sp2 in spinblocs: + for i in range(self.n_orb): + for j in range(self.n_orb): + if (sp1==sp2): + Hamiltonian += 0.5 * self.U[self.offset+i,self.offset+j] * N(self.map[sp1][i],self.map_ind[sp1][i]) * N(self.map[sp2][j],self.map_ind[sp2][j]) + else: + Hamiltonian += 0.5 * self.Up[self.offset+i,self.offset+j] * N(self.map[sp1][i],self.map_ind[sp1][i]) * N(self.map[sp2][j],self.map_ind[sp2][j]) + + Hamiltonian -= N(self.map[spinblocs[0]][0],0) # substract the initializing value + + return Hamiltonian + + + def __set_full_hamiltonian_slater(self): + + spinblocs = [v for v in self.map] + Hamiltonian = N(self.map[spinblocs[0]][0],0) # initialize it + #print "Starting..." + # use the full 4-index U-matrix: + #for sp1 in spinblocs: + # for sp2 in spinblocs: + for m1 in range(self.n_orb): + for m2 in range(self.n_orb): + for m3 in range(self.n_orb): + for m4 in range(self.n_orb): + if (abs(self.U4ind[self.offset+m1,self.offset+m2,self.offset+m3,self.offset+m4])>0.00001): + for sp1 in spinblocs: + for sp2 in spinblocs: + #print sp1,sp2,m1,m2,m3,m4 + Hamiltonian += 0.5 * self.U4ind[self.offset+m1,self.offset+m2,self.offset+m3,self.offset+m4] * \ + Cdag(self.map[sp1][m1],self.map_ind[sp1][m1]) * Cdag(self.map[sp2][m2],self.map_ind[sp2][m2]) * C(self.map[sp2][m4],self.map_ind[sp2][m4]) * C(self.map[sp1][m3],self.map_ind[sp1][m3]) + #print "end..." + Hamiltonian -= N(self.map[spinblocs[0]][0],0) # substract the initializing value + + return Hamiltonian + + + def __set_spinflip_hamiltonian_slater(self): + """Takes only spin-flip and pair-hopping terms""" + + spinblocs = [v for v in self.map] + Hamiltonian = N(self.map[spinblocs[0]][0],0) # initialize it + #print "Starting..." + # use the full 4-index U-matrix: + #for sp1 in spinblocs: + # for sp2 in spinblocs: + for m1 in range(self.n_orb): + for m2 in range(self.n_orb): + for m3 in range(self.n_orb): + for m4 in range(self.n_orb): + if ((abs(self.U4ind[self.offset+m1,self.offset+m2,self.offset+m3,self.offset+m4])>0.00001) and + ( ((m1==m2)and(m3==m4)) or ((m1==m3)and(m2==m4)) or ((m1==m4)and(m2==m3)) ) ): + for sp1 in spinblocs: + for sp2 in spinblocs: + #print sp1,sp2,m1,m2,m3,m4 + Hamiltonian += 0.5 * self.U4ind[self.offset+m1,self.offset+m2,self.offset+m3,self.offset+m4] * \ + Cdag(self.map[sp1][m1],self.map_ind[sp1][m1]) * Cdag(self.map[sp2][m2],self.map_ind[sp2][m2]) * C(self.map[sp2][m4],self.map_ind[sp2][m4]) * C(self.map[sp1][m3],self.map_ind[sp1][m3]) + #print "end..." + Hamiltonian -= N(self.map[spinblocs[0]][0],0) # substract the initializing value + + return Hamiltonian + + + + def __set_full_hamiltonian_kanamori(self,J_hund): + + spinblocs = [v for v in self.map] + assert len(spinblocs)==2,"spinflips in Kanamori representation only implemented for up/down structure!" + + Hamiltonian = N(self.map[spinblocs[0]][0],0) # initialize it + + # density terms: + for sp1 in spinblocs: + for sp2 in spinblocs: + for i in range(self.n_orb): + for j in range(self.n_orb): + if (sp1==sp2): + Hamiltonian += 0.5 * self.U[self.offset+i,self.offset+j] * N(self.map[sp1][i],self.map_ind[sp1][i]) * N(self.map[sp2][j],self.map_ind[sp2][j]) + else: + Hamiltonian += 0.5 * self.Up[self.offset+i,self.offset+j] * N(self.map[sp1][i],self.map_ind[sp1][i]) * N(self.map[sp2][j],self.map_ind[sp2][j]) + + # spinflip term: + sp1 = spinblocs[0] + sp2 = spinblocs[1] + for i in range(self.n_orb-1): + for j in range(i+1,self.n_orb): + Hamiltonian -= J_hund * ( Cdag(self.map[sp1][i],self.map_ind[sp1][i]) * C(self.map[sp2][i],self.map_ind[sp2][i]) * Cdag(self.map[sp2][j],self.map_ind[sp2][j]) * C(self.map[sp1][j],self.map_ind[sp1][j]) ) # first term + Hamiltonian -= J_hund * ( Cdag(self.map[sp2][i],self.map_ind[sp2][i]) * C(self.map[sp1][i],self.map_ind[sp1][i]) * Cdag(self.map[sp1][j],self.map_ind[sp1][j]) * C(self.map[sp2][j],self.map_ind[sp2][j]) ) # second term + + # pairhop terms: + for i in range(self.n_orb-1): + for j in range(i+1,self.n_orb): + Hamiltonian -= J_hund * ( Cdag(self.map[sp1][i],self.map_ind[sp1][i]) * Cdag(self.map[sp2][i],self.map_ind[sp2][i]) * C(self.map[sp1][j],self.map_ind[sp1][j]) * C(self.map[sp2][j],self.map_ind[sp2][j]) ) # first term + Hamiltonian -= J_hund * ( Cdag(self.map[sp2][j],self.map_ind[sp2][j]) * Cdag(self.map[sp1][j],self.map_ind[sp1][j]) * C(self.map[sp2][i],self.map_ind[sp2][i]) * C(self.map[sp1][i],self.map_ind[sp1][i]) ) # second term + + Hamiltonian -= N(self.map[spinblocs[0]][0],0) # substract the initializing value + + return Hamiltonian + + + def __set_quantum_numbers(self,gf_struct): + + QN = {} + spinblocs = [v for v in self.map] + + # Define the quantum numbers: + if (self.use_spinflip) : + Ntot = sum_list( [ N(self.map[s][i],self.map_ind[s][i]) for s in spinblocs for i in range(self.n_orb) ] ) + QN['NtotQN'] = Ntot + #QN['Ntot'] = sum_list( [ N(self.map[s][i],i) for s in spinblocs for i in range(self.n_orb) ] ) + if (len(spinblocs)==2): + # Assuming up/down structure: + Sz = sum_list( [ N(self.map[spinblocs[0]][i],self.map_ind[spinblocs[0]][i])-N(self.map[spinblocs[1]][i],self.map_ind[spinblocs[1]][i]) for i in range(self.n_orb) ] ) + QN['SzQN'] = Sz + # new quantum number: works only if there are only spin-flip and pair hopping, not any more complicated things + for i in range(self.n_orb): + QN['Sz2_%s'%i] = (N(self.map[spinblocs[0]][i],self.map_ind[spinblocs[0]][i])-N(self.map[spinblocs[1]][i],self.map_ind[spinblocs[1]][i])) * (N(self.map[spinblocs[0]][i],self.map_ind[spinblocs[0]][i])-N(self.map[spinblocs[1]][i],self.map_ind[spinblocs[1]][i])) + + else : + for ibl in range(len(gf_struct)): + QN['N%s'%gf_struct[ibl][0]] = sum_list( [ N(gf_struct[ibl][0],gf_struct[ibl][1][i]) for i in range(len(gf_struct[ibl][1])) ] ) + + return QN + + + def fit_tails(self): + """Fits the tails using the constant value for the Re Sigma calculated from F=Sigma*G. + Works only for blocks of size one.""" + + #if (len(self.gf_struct)==2*self.n_orb): + if (self.blocssizeone): + spinblocs = [v for v in self.map] + mpi.report("Fitting tails manually") + + known_coeff = numpy.zeros([1,1,2],numpy.float_) + msh = [x.imag for x in self.G[self.map[spinblocs[0]][0]].mesh ] + fit_start = msh[self.fitting_Frequency_Start] + fit_stop = msh[self.N_Frequencies_Accumulated] + + # Fit the tail of G just to get the density + for n,g in self.G: + g.fitTail([[[0,0,1]]],7,fit_start,2*fit_stop) + densmat = self.G.density() + + for sig1 in spinblocs: + for i in range(self.n_orb): + + coeff = 0.0 + + for sig2 in spinblocs: + for j in range(self.n_orb): + if (sig1==sig2): + coeff += self.U[self.offset+i,self.offset+j] * densmat[self.map[sig1][j]][0,0].real + else: + coeff += self.Up[self.offset+i,self.offset+j] * densmat[self.map[sig2][j]][0,0].real + + known_coeff[0,0,1] = coeff + self.Sigma[self.map[sig1][i]].fitTail(fixed_coef = known_coeff, order_max = 3, fit_start = fit_start, fit_stop = fit_stop) + + else: + + for n,sig in self.Sigma: + + known_coeff = numpy.zeros([sig.N1,sig.N2,1],numpy.float_) + msh = [x.imag for x in sig.mesh] + fit_start = msh[self.fitting_Frequency_Start] + fit_stop = msh[self.N_Frequencies_Accumulated] + + sig.fitTail(fixed_coef = known_coeff, order_max = 3, fit_start = fit_start, fit_stop = fit_stop) + + + + +class SolverMultiBandOld(SolverMultiBand): + """ + Old MultiBand Solver construct + """ + + def __init__(self, Beta, Norb, U_interact=None, J_Hund=None, GFStruct=False, map=False, use_spinflip=False, + useMatrix = True, l=2, T=None, dimreps=None, irep=None, deg_orbs = [], Sl_Int = None): + + SolverMultiBand.__init__(self, beta=Beta, n_orb=Norb, gf_struct=GFStruct, map=map) + self.U_interact = U_interact + self.J_Hund = J_Hund + self.use_spinflip = use_spinflip + self.useMatrix = useMatrix + self.l = l + self.T = T + self.dimreps = dimreps + self.irep = irep + self.deg_orbs = deg_orbs + self.Sl_Int = Sl_Int + self.gen_keys = copy.deepcopy(self.__dict__) + + msg = """ +********************************************************************************** + Warning: You are using the old constructor for the solver. Beware that this will + be deprecated in future versions. Please check the documentation. +********************************************************************************** +""" + mpi.report(msg) + + + def Solve(self): + + params = copy.deepcopy(self.__dict__) + for i in self.gen_keys: self.params.pop(i) + self.params.pop("gen_keys") + self.solve(self, U_interact=self.U_interact, J_hund=self.J_Hund, use_spinflip=self.use_spinflip, + use_matrix = self.useMatrix, l=self.l, T=self.T, dim_reps=self.dimreps, irep=self.irep, + deg_orbs = self.deg_orbs, sl_int = self.Sl_Int, **params) + + + + + +def set_U_matrix(U_interact,J_hund,n_orb,l,use_matrix=True,T=None,sl_int=None,use_spinflip=False,dim_reps=None,irep=None): + """ Set up the interaction vertex""" + + offset = 0 + U4ind = None + U = None + Up = None + if (use_matrix): + if not (sl_int is None): + Umat = Umatrix(l=l) + assert len(sl_int)==(l+1),"sl_int has the wrong length" + if (type(sl_int)==ListType): + Rcl = numpy.array(sl_int) + else: + Rcl = sl_int + Umat(T=T,Rcl=Rcl) + else: + if ((U_interact==None)and(J_hund==None)): + mpi.report("Give U,J or Slater integrals!!!") + assert 0 + Umat = Umatrix(U_interact=U_interact, J_hund=J_hund, l=l) + Umat(T=T) + + Umat.reduce_matrix() + if (Umat.N==Umat.Nmat): + # Transformation T is of size 2l+1 + U = Umat.U + Up = Umat.Up + else: + # Transformation is of size 2(2l+1) + U = Umat.U + # now we have the reduced matrices U and Up, we need it for tail fitting anyways + + if (use_spinflip): + #Take the 4index Umatrix + # check for imaginary matrix elements: + if (abs(Umat.Ufull.imag)>0.0001).any(): + mpi.report("WARNING: complex interaction matrix!! Ignoring imaginary part for the moment!") + mpi.report("If you want to change this, look into Wien2k/solver_multiband.py") + U4ind = Umat.Ufull.real + + # this will be changed for arbitrary irep: + # use only one subgroup of orbitals? + if not (irep is None): + #print irep, dim_reps + assert not (dim_reps is None), "Dimensions of the representatives are missing!" + assert n_orb==dim_reps[irep-1],"Dimensions of dimrep and n_orb do not fit!" + for ii in range(irep-1): + offset += dim_reps[ii] + else: + if ((U_interact==None)and(J_hund==None)): + mpi.report("For Kanamori representation, give U and J!!") + assert 0 + U = numpy.zeros([n_orb,n_orb],numpy.float_) + Up = numpy.zeros([n_orb,n_orb],numpy.float_) + for i in range(n_orb): + for j in range(n_orb): + if (i==j): + Up[i,i] = U_interact + 2.0*J_hund + else: + Up[i,j] = U_interact + U[i,j] = U_interact - J_hund + + return U, Up, U4ind, offset diff --git a/python/sumk_lda.py b/python/sumk_lda.py new file mode 100644 index 00000000..8401e478 --- /dev/null +++ b/python/sumk_lda.py @@ -0,0 +1,1149 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from types import * +#from pytriqs.applications.dft.symmetry import * +from symmetry import * +import numpy +import pytriqs.utility.dichotomy as dichotomy +from pytriqs.gf.local import * +#from pytriqs.applications.impurity_solvers.operators import * +from pytriqs.operators import * +from pytriqs.archive import * +import pytriqs.utility.mpi as mpi + +from math import cos,sin + +import string, pickle + +class SumkLDA: + """This class provides a general SumK method for combining ab-initio code and pytriqs.""" + + + def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'SumK_LDA', symm_corr_data = 'SymmCorr', + par_proj_data = 'SumK_LDA_ParProj', symm_par_data = 'SymmPar', bands_data = 'SumK_LDA_Bands'): + """ + Initialises the class from data previously stored into an HDF5 + """ + + if not (type(hdf_file)==StringType): + mpi.report("Give a string for the HDF5 filename to read the input!") + else: + self.hdf_file = hdf_file + self.lda_data = lda_data + self.par_proj_data = par_proj_data + self.bands_data = bands_data + self.symm_par_data = symm_par_data + self.symm_corr_data = symm_corr_data + self.block_names = [ ['up','down'], ['ud'] ] + self.n_spin_blocks_gf = [2,1] + self.Gupf = None + self.h_field = h_field + + # read input from HDF: + things_to_read = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required', + 'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat', + 'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping'] + optional_things = ['gf_struct_solver','map_inv','map','chemical_potential','dc_imp','dc_energ','deg_shells'] + + #ar=HDFArchive(self.hdf_file,'a') + #del ar + + self.retval = self.read_input_from_hdf(subgrp=self.lda_data,things_to_read=things_to_read,optional_things=optional_things) + + #ar=HDFArchive(self.hdf_file,'a') + #del ar + + if (self.SO) and (abs(self.h_field)>0.000001): + self.h_field=0.0 + mpi.report("For SO, the external magnetic field is not implemented, setting it to 0!!") + + + self.inequiv_shells(self.corr_shells) # determine the number of inequivalent correlated shells + + # field to convert block_names to indices + self.names_to_ind = [{}, {}] + for ibl in range(2): + for inm in range(self.n_spin_blocks_gf[ibl]): + self.names_to_ind[ibl][self.block_names[ibl][inm]] = inm * self.SP #(self.Nspinblocs-1) + + # GF structure used for the local things in the k sums + self.gf_struct_corr = [ [ (al, range( self.corr_shells[i][3])) for al in self.block_names[self.corr_shells[i][4]] ] + for i in xrange(self.n_corr_shells) ] + + if not (self.retval['gf_struct_solver']): + # No gf_struct was stored in HDF, so first set a standard one: + self.gf_struct_solver = [ [ (al, range( self.corr_shells[self.invshellmap[i]][3]) ) + for al in self.block_names[self.corr_shells[self.invshellmap[i]][4]] ] + for i in xrange(self.n_inequiv_corr_shells) ] + self.map = [ {} for i in xrange(self.n_inequiv_corr_shells) ] + self.map_inv = [ {} for i in xrange(self.n_inequiv_corr_shells) ] + for i in xrange(self.n_inequiv_corr_shells): + for al in self.block_names[self.corr_shells[self.invshellmap[i]][4]]: + self.map[i][al] = [al for j in range( self.corr_shells[self.invshellmap[i]][3] ) ] + self.map_inv[i][al] = al + + if not (self.retval['dc_imp']): + # init the double counting: + self.__init_dc() + + if not (self.retval['chemical_potential']): + self.chemical_potential = mu + + if not (self.retval['deg_shells']): + self.deg_shells = [ [] for i in range(self.n_inequiv_corr_shells)] + + if self.symm_op: + #mpi.report("Do the init for symm:") + self.Symm_corr = Symmetry(hdf_file,subgroup=self.symm_corr_data) + + # determine the smallest blocs, if wanted: + if (use_lda_blocks): dm=self.analyse_BS() + + + # now save things again to HDF5: + if (mpi.is_master_node()): + ar=HDFArchive(self.hdf_file,'a') + ar[self.lda_data]['h_field'] = self.h_field + del ar + self.save() + + + + + + + def read_input_from_hdf(self, subgrp, things_to_read, optional_things=[]): + """ + Reads data from the HDF file + """ + + retval = True + # init variables on all nodes: + for it in things_to_read: exec "self.%s = 0"%it + for it in optional_things: exec "self.%s = 0"%it + + if (mpi.is_master_node()): + ar=HDFArchive(self.hdf_file,'a') + if (subgrp in ar): + # first read the necessary things: + for it in things_to_read: + if (it in ar[subgrp]): + exec "self.%s = ar['%s']['%s']"%(it,subgrp,it) + else: + mpi.report("Loading %s failed!"%it) + retval = False + + if ((retval) and (len(optional_things)>0)): + # if necessary things worked, now read optional things: + retval = {} + for it in optional_things: + if (it in ar[subgrp]): + exec "self.%s = ar['%s']['%s']"%(it,subgrp,it) + retval['%s'%it] = True + else: + retval['%s'%it] = False + else: + mpi.report("Loading failed: No %s subgroup in HDF5!"%subgrp) + retval = False + + del ar + + # now do the broadcasting: + for it in things_to_read: exec "self.%s = mpi.bcast(self.%s)"%(it,it) + for it in optional_things: exec "self.%s = mpi.bcast(self.%s)"%(it,it) + + + retval = mpi.bcast(retval) + + return retval + + + + def save(self): + """Saves some quantities into an HDF5 arxiv""" + + if not (mpi.is_master_node()): return # do nothing on nodes + + ar=HDFArchive(self.hdf_file,'a') + ar[self.lda_data]['chemical_potential'] = self.chemical_potential + ar[self.lda_data]['dc_energ'] = self.dc_energ + ar[self.lda_data]['dc_imp'] = self.dc_imp + del ar + + + def load(self): + """Loads some quantities from an HDF5 arxiv""" + + things_to_read=['chemical_potential','dc_imp','dc_energ'] + + retval = self.read_input_from_hdf(subgrp=self.lda_data,things_to_read=things_to_read) + return retval + + + def downfold(self,ik,icrsh,sig,gf_to_downfold,gf_inp): + """Downfolding a block of the Greens function""" + + gf_downfolded = gf_inp.copy() + isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices + dim = self.corr_shells[icrsh][3] + n_orb = self.n_orbitals[ik,isp] + + gf_downfolded.from_L_G_R(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb],gf_to_downfold,self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose()) # downfolding G + + return gf_downfolded + + + def upfold(self,ik,icrsh,sig,gf_to_upfold,gf_inp): + """Upfolding a block of the Greens function""" + + gf_upfolded = gf_inp.copy() + + isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices + dim = self.corr_shells[icrsh][3] + n_orb = self.n_orbitals[ik,isp] + + gf_upfolded.from_L_G_R(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose(),gf_to_upfold,self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]) + + return gf_upfolded + + + def rotloc(self,icrsh,gf_to_rotate,direction): + """Local <-> Global rotation of a GF block. + direction: 'toLocal' / 'toGlobal' """ + + assert ((direction=='toLocal')or(direction=='toGlobal')),"Give direction 'toLocal' or 'toGlobal' in rotloc!" + + gf_rotated = gf_to_rotate.copy() + if (direction=='toGlobal'): + #if (self.rot_mat_time_inv[icrsh]==1): gf_rotated <<= gf_rotated.transpose() + #gf_rotated.from_L_G_R(self.rot_mat[icrsh].transpose(),gf_rotated,self.rot_mat[icrsh].conjugate()) + if ((self.rot_mat_time_inv[icrsh]==1) and (self.SO)): + gf_rotated <<= gf_rotated.transpose() + gf_rotated.from_L_G_R(self.rot_mat[icrsh].conjugate(),gf_rotated,self.rot_mat[icrsh].transpose()) + else: + gf_rotated.from_L_G_R(self.rot_mat[icrsh],gf_rotated,self.rot_mat[icrsh].conjugate().transpose()) + + elif (direction=='toLocal'): + if ((self.rot_mat_time_inv[icrsh]==1)and(self.SO)): + gf_rotated <<= gf_rotated.transpose() + gf_rotated.from_L_G_R(self.rot_mat[icrsh].transpose(),gf_rotated,self.rot_mat[icrsh].conjugate()) + else: + gf_rotated.from_L_G_R(self.rot_mat[icrsh].conjugate().transpose(),gf_rotated,self.rot_mat[icrsh]) + + return gf_rotated + + + def lattice_gf_matsubara(self,ik,mu,beta=40,with_Sigma=True): + """Calculates the lattice Green function from the LDA hopping and the self energy at k-point number ik + and chemical potential mu.""" + + ntoi = self.names_to_ind[self.SO] + bln = self.block_names[self.SO] + + if (not hasattr(self,"Sigma_imp")): with_Sigma=False + + if (with_Sigma): + stmp = self.add_dc() + beta = self.Sigma_imp[0].mesh.beta #override beta if Sigma is present + + if (self.Gupf is None): + # first setting up of Gupf + BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ] + gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ] + a_list = [a for a,al in gf_struct] + if (with_Sigma): #take the mesh from Sigma if necessary + glist = lambda : [ GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh) for a,al in gf_struct] + else: + glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct] + self.Gupf = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) + self.Gupf.zero() + self.Gupf_id = self.Gupf.copy() + self.Gupf_id <<= iOmega_n + + GFsize = [ gf.N1 for sig,gf in self.Gupf] + unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==GFsize[ib] + for ib in range(self.n_spin_blocks_gf[self.SO]) ] ) + + if ((not unchangedsize)or(self.Gupf.mesh.beta!=beta)): + BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ] + gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ] + a_list = [a for a,al in gf_struct] + if (with_Sigma): + glist = lambda : [ GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh) for a,al in gf_struct] + else: + glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct] + self.Gupf = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) + self.Gupf.zero() + self.Gupf_id = self.Gupf.copy() + self.Gupf_id <<= iOmega_n + + + idmat = [numpy.identity(self.n_orbitals[ik,ntoi[bl]],numpy.complex_) for bl in bln] + #for ibl in range(self.n_spin_blocks_gf[self.SO]): mupat[ibl] *= mu + + self.Gupf <<= self.Gupf_id + M = copy.deepcopy(idmat) + for ibl in range(self.n_spin_blocks_gf[self.SO]): + ind = ntoi[bln[ibl]] + n_orb = self.n_orbitals[ik,ind] + M[ibl] = self.hopping[ik,ind,0:n_orb,0:n_orb] - (idmat[ibl]*mu) - (idmat[ibl] * self.h_field * (1-2*ibl)) + self.Gupf -= M + + if (with_Sigma): + for icrsh in xrange(self.n_corr_shells): + for sig,gf in self.Gupf: gf -= self.upfold(ik,icrsh,sig,stmp[icrsh][sig],gf) + + self.Gupf.invert() + + return self.Gupf + + + def check_projectors(self): + + dens_mat = [numpy.zeros([self.corr_shells[ish][3],self.corr_shells[ish][3]],numpy.complex_) + for ish in range(self.n_corr_shells)] + + for ik in range(self.n_k): + + for ish in range(self.n_corr_shells): + dim = self.corr_shells[ish][3] + n_orb = self.n_orbitals[ik,0] + dens_mat[ish][:,:] += numpy.dot(self.proj_mat[ik,0,ish,0:dim,0:n_orb],self.proj_mat[ik,0,ish,0:dim,0:n_orb].transpose().conjugate()) * self.bz_weights[ik] + + if (self.symm_op!=0): dens_mat = self.Symm_corr.symmetrize(dens_mat) + + # Rotate to local coordinate system: + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + if (self.rot_mat_time_inv[icrsh]==1): dens_mat[icrsh] = dens_mat[icrsh].conjugate() + dens_mat[icrsh] = numpy.dot( numpy.dot(self.rot_mat[icrsh].conjugate().transpose(),dens_mat[icrsh]) , + self.rot_mat[icrsh] ) + + + return dens_mat + + + + def simple_point_dens_mat(self): + + + ntoi = self.names_to_ind[self.SO] + bln = self.block_names[self.SO] + + MMat = [numpy.zeros( [self.n_orbitals[0,ntoi[bl]],self.n_orbitals[0,ntoi[bl]]], numpy.complex_) for bl in bln] + + dens_mat = [ {} for icrsh in xrange(self.n_corr_shells)] + for icrsh in xrange(self.n_corr_shells): + for bl in self.block_names[self.corr_shells[icrsh][4]]: + dens_mat[icrsh][bl] = numpy.zeros([self.corr_shells[icrsh][3],self.corr_shells[icrsh][3]], numpy.complex_) + + ikarray=numpy.array(range(self.n_k)) + + for ik in mpi.slice_array(ikarray): + + unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==len(MMat[ib]) + for ib in range(self.n_spin_blocks_gf[self.SO]) ] ) + + if (not unchangedsize): + MMat = [numpy.zeros( [self.n_orbitals[ik,ntoi[bl]],self.n_orbitals[ik,ntoi[bl]]], numpy.complex_) for bl in bln] + + for ibl,bl in enumerate(bln): + ind = ntoi[bl] + for inu in range(self.n_orbitals[ik,ind]): + if ( (self.hopping[ik,ind,inu,inu]-self.h_field*(1-2*ibl)) < 0.0): + MMat[ibl][inu,inu] = 1.0 + else: + MMat[ibl][inu,inu] = 0.0 + + + for icrsh in range(self.n_corr_shells): + for ibn,bn in enumerate(self.block_names[self.corr_shells[icrsh][4]]): + isp = self.names_to_ind[self.corr_shells[icrsh][4]][bn] + dim = self.corr_shells[icrsh][3] + n_orb = self.n_orbitals[ik,isp] + + #print ik, bn, isp + dens_mat[icrsh][bn] += self.bz_weights[ik] * numpy.dot( numpy.dot(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb],MMat[ibn]) , + self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].transpose().conjugate() ) + + # get data from nodes: + for icrsh in range(self.n_corr_shells): + for sig in dens_mat[icrsh]: + dens_mat[icrsh][sig] = mpi.all_reduce(mpi.world,dens_mat[icrsh][sig],lambda x,y : x+y) + mpi.barrier() + + + if (self.symm_op!=0): dens_mat = self.Symm_corr.symmetrize(dens_mat) + + # Rotate to local coordinate system: + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + for bn in dens_mat[icrsh]: + if (self.rot_mat_time_inv[icrsh]==1): dens_mat[icrsh][bn] = dens_mat[icrsh][bn].conjugate() + dens_mat[icrsh][bn] = numpy.dot( numpy.dot(self.rot_mat[icrsh].conjugate().transpose(),dens_mat[icrsh][bn]) , + self.rot_mat[icrsh]) + + + return dens_mat + + + def density_gf(self,beta): + """Calculates the density without setting up Gloc. It is useful for Hubbard I, and very fast.""" + + dens_mat = [ {} for icrsh in xrange(self.n_corr_shells)] + for icrsh in xrange(self.n_corr_shells): + for bl in self.block_names[self.corr_shells[icrsh][4]]: + dens_mat[icrsh][bl] = numpy.zeros([self.corr_shells[icrsh][3],self.corr_shells[icrsh][3]], numpy.complex_) + + ikarray=numpy.array(range(self.n_k)) + + for ik in mpi.slice_array(ikarray): + + Gupf = self.lattice_gf_matsubara(ik=ik, beta=beta, mu=self.chemical_potential) + Gupf *= self.bz_weights[ik] + dm = Gupf.density() + MMat = [dm[bl] for bl in self.block_names[self.SO]] + + for icrsh in range(self.n_corr_shells): + for ibn,bn in enumerate(self.block_names[self.corr_shells[icrsh][4]]): + isp = self.names_to_ind[self.corr_shells[icrsh][4]][bn] + dim = self.corr_shells[icrsh][3] + n_orb = self.n_orbitals[ik,isp] + #print ik, bn, isp + dens_mat[icrsh][bn] += numpy.dot( numpy.dot(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb],MMat[ibn]), + self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].transpose().conjugate() ) + + # get data from nodes: + for icrsh in range(self.n_corr_shells): + for sig in dens_mat[icrsh]: + dens_mat[icrsh][sig] = mpi.all_reduce(mpi.world,dens_mat[icrsh][sig],lambda x,y : x+y) + mpi.barrier() + + + if (self.symm_op!=0): dens_mat = self.Symm_corr.symmetrize(dens_mat) + + # Rotate to local coordinate system: + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + for bn in dens_mat[icrsh]: + if (self.rot_mat_time_inv[icrsh]==1): dens_mat[icrsh][bn] = dens_mat[icrsh][bn].conjugate() + dens_mat[icrsh][bn] = numpy.dot( numpy.dot(self.rot_mat[icrsh].conjugate().transpose(),dens_mat[icrsh][bn]) , + self.rot_mat[icrsh] ) + + return dens_mat + + + + def analyse_BS(self, threshold = 0.00001, include_shells = None, dm = None): + """ Determines the Greens function block structure from the simple point integration""" + + if (dm==None): dm = self.simple_point_dens_mat() + + dens_mat = [dm[self.invshellmap[ish]] for ish in xrange(self.n_inequiv_corr_shells) ] + + if include_shells is None: include_shells=range(self.n_inequiv_corr_shells) + for ish in include_shells: + + #self.gf_struct_solver.append([]) + self.gf_struct_solver[ish] = [] + gf_struct_temp = [] + + a_list = [a for a,al in self.gf_struct_corr[self.invshellmap[ish]] ] + for a in a_list: + + dm = dens_mat[ish][a] + dmbool = (abs(dm) > threshold) # gives an index list of entries larger that threshold + + offdiag = [] + for i in xrange(len(dmbool)): + for j in xrange(i,len(dmbool)): + if ((dmbool[i,j])&(i!=j)): offdiag.append([i,j]) + + NBlocs = len(dmbool) + blocs = [ [i] for i in range(NBlocs) ] + + for i in range(len(offdiag)): + if (offdiag[i][0]!=offdiag[i][1]): + for j in range(len(blocs[offdiag[i][1]])): blocs[offdiag[i][0]].append(blocs[offdiag[i][1]][j]) + del blocs[offdiag[i][1]] + for j in range(i+1,len(offdiag)): + if (offdiag[j][0]==offdiag[i][1]): offdiag[j][0]=offdiag[i][0] + if (offdiag[j][1]==offdiag[i][1]): offdiag[j][1]=offdiag[i][0] + if (offdiag[j][0]>offdiag[i][1]): offdiag[j][0] -= 1 + if (offdiag[j][1]>offdiag[i][1]): offdiag[j][1] -= 1 + offdiag[j].sort() + NBlocs-=1 + + for i in range(NBlocs): + blocs[i].sort() + self.gf_struct_solver[ish].append( ('%s%s'%(a,i),range(len(blocs[i]))) ) + gf_struct_temp.append( ('%s%s'%(a,i),blocs[i]) ) + + + # map is the mapping of the blocs from the SK blocs to the CTQMC blocs: + self.map[ish][a] = range(len(dmbool)) + for ibl in range(NBlocs): + for j in range(len(blocs[ibl])): + self.map[ish][a][blocs[ibl][j]] = '%s%s'%(a,ibl) + self.map_inv[ish]['%s%s'%(a,ibl)] = a + + + # now calculate degeneracies of orbitals: + dm = {} + for bl in gf_struct_temp: + bln = bl[0] + ind = bl[1] + # get dm for the blocks: + dm[bln] = numpy.zeros([len(ind),len(ind)],numpy.complex_) + for i in range(len(ind)): + for j in range(len(ind)): + dm[bln][i,j] = dens_mat[ish][self.map_inv[ish][bln]][ind[i],ind[j]] + + for bl in gf_struct_temp: + for bl2 in gf_struct_temp: + if (dm[bl[0]].shape==dm[bl2[0]].shape) : + if ( ( (abs(dm[bl[0]]-dm[bl2[0]])=0)): + self.deg_shells[ish][ind2].append(bl[0]) + elif ((ind1>=0)and(ind2<0)): + self.deg_shells[ish][ind1].append(bl2[0]) + elif ((ind1<0)and(ind2<0)): + self.deg_shells[ish].append([bl[0],bl2[0]]) + + if (mpi.is_master_node()): + ar=HDFArchive(self.hdf_file,'a') + ar[self.lda_data]['gf_struct_solver'] = self.gf_struct_solver + ar[self.lda_data]['map'] = self.map + ar[self.lda_data]['map_inv'] = self.map_inv + try: + ar[self.lda_data]['deg_shells'] = self.deg_shells + except: + mpi.report("deg_shells not stored, degeneracies not found") + del ar + + return dens_mat + + + def symm_deg_gf(self,gf_to_symm,orb): + """Symmetrises a GF for the given degenerate shells self.deg_shells""" + + for degsh in self.deg_shells[orb]: + #loop over degenerate shells: + ss = gf_to_symm[degsh[0]].copy() + ss.zero() + Ndeg = len(degsh) + for bl in degsh: ss += gf_to_symm[bl] / (1.0*Ndeg) + for bl in degsh: gf_to_symm[bl] <<= ss + + + def eff_atomic_levels(self): + """Calculates the effective atomic levels needed as input for the Hubbard I Solver.""" + + # define matrices for inequivalent shells: + eff_atlevels = [ {} for ish in range(self.n_inequiv_corr_shells) ] + for ish in range(self.n_inequiv_corr_shells): + for bn in self.block_names[self.corr_shells[self.invshellmap[ish]][4]]: + eff_atlevels[ish][bn] = numpy.identity(self.corr_shells[self.invshellmap[ish]][3], numpy.complex_) + + # Chemical Potential: + for ish in xrange(self.n_inequiv_corr_shells): + for ii in eff_atlevels[ish]: eff_atlevels[ish][ii] *= -self.chemical_potential + + # double counting term: + #if hasattr(self,"dc_imp"): + for ish in xrange(self.n_inequiv_corr_shells): + for ii in eff_atlevels[ish]: + eff_atlevels[ish][ii] -= self.dc_imp[self.invshellmap[ish]][ii] + + # sum over k: + if not hasattr(self,"Hsumk"): + # calculate the sum over k. Does not depend on mu, so do it only once: + self.Hsumk = [ {} for ish in range(self.n_corr_shells) ] + for icrsh in range(self.n_corr_shells): + for bn in self.block_names[self.corr_shells[icrsh][4]]: + dim = self.corr_shells[icrsh][3] #*(1+self.corr_shells[icrsh][4]) + self.Hsumk[icrsh][bn] = numpy.zeros([dim,dim],numpy.complex_) + + for icrsh in range(self.n_corr_shells): + dim = self.corr_shells[icrsh][3] + for ibn, bn in enumerate(self.block_names[self.corr_shells[icrsh][4]]): + isp = self.names_to_ind[self.corr_shells[icrsh][4]][bn] + for ik in xrange(self.n_k): + n_orb = self.n_orbitals[ik,isp] + MMat = numpy.identity(n_orb, numpy.complex_) + MMat = self.hopping[ik,isp,0:n_orb,0:n_orb] - (1-2*ibn) * self.h_field * MMat + self.Hsumk[icrsh][bn] += self.bz_weights[ik] * numpy.dot( numpy.dot(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb],MMat), #self.hopping[ik][isp]) , + self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose() ) + + # symmetrisation: + if (self.symm_op!=0): self.Hsumk = self.Symm_corr.symmetrize(self.Hsumk) + + # Rotate to local coordinate system: + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + for bn in self.Hsumk[icrsh]: + + if (self.rot_mat_time_inv[icrsh]==1): self.Hsumk[icrsh][bn] = self.Hsumk[icrsh][bn].conjugate() + #if (self.corr_shells[icrsh][4]==0): self.Hsumk[icrsh][bn] = self.Hsumk[icrsh][bn].conjugate() + + self.Hsumk[icrsh][bn] = numpy.dot( numpy.dot(self.rot_mat[icrsh].conjugate().transpose(),self.Hsumk[icrsh][bn]) , + self.rot_mat[icrsh] ) + + # add to matrix: + for ish in xrange(self.n_inequiv_corr_shells): + for bn in eff_atlevels[ish]: + eff_atlevels[ish][bn] += self.Hsumk[self.invshellmap[ish]][bn] + + + return eff_atlevels + + + + def __init_dc(self): + + # construct the density matrix dm_imp and double counting arrays + #self.dm_imp = [ {} for i in xrange(self.n_corr_shells)] + self.dc_imp = [ {} for i in xrange(self.n_corr_shells)] + for i in xrange(self.n_corr_shells): + l = self.corr_shells[i][3] + for j in xrange(len(self.gf_struct_corr[i])): + self.dc_imp[i]['%s'%self.gf_struct_corr[i][j][0]] = numpy.zeros([l,l],numpy.float_) + self.dc_energ = [0.0 for i in xrange(self.n_corr_shells)] + + + + def set_lichtenstein_dc(self,Sigma_imp): + """Sets a double counting term according to Lichtenstein et al. PRL2001""" + + assert 0,"Lichtenstein DC not supported any more!" + + + + + def set_dc(self,dens_mat,U_interact,J_hund,orb=0,use_dc_formula=0,use_val=None): + """Sets the double counting term for inequiv orbital orb + use_dc_formula=0: LDA+U FLL double counting, use_dc_formula=1: Held's formula. + use_dc_formula=2: AMF + Be sure that you use the correct interaction Hamiltonian!""" + + + #if (not hasattr(self,"dc_imp")): self.__init_dc() + + + dm = [ {} for i in xrange(self.n_corr_shells)] + for i in xrange(self.n_corr_shells): + l = self.corr_shells[i][3] #*(1+self.corr_shells[i][4]) + for j in xrange(len(self.gf_struct_corr[i])): + dm[i]['%s'%self.gf_struct_corr[i][j][0]] = numpy.zeros([l,l],numpy.float_) + + + for icrsh in xrange(self.n_corr_shells): + + iorb = self.shellmap[icrsh] # iorb is the index of the inequivalent shell corresponding to icrsh + + if (iorb==orb): + # do this orbital + Ncr = {} + l = self.corr_shells[icrsh][3] #*(1+self.corr_shells[icrsh][4]) + + for j in xrange(len(self.gf_struct_corr[icrsh])): + self.dc_imp[icrsh]['%s'%self.gf_struct_corr[icrsh][j][0]] = numpy.identity(l,numpy.float_) + blname = self.gf_struct_corr[icrsh][j][0] + Ncr[blname] = 0.0 + for bl in self.map[iorb][blname]: + Ncr[blname] += dens_mat[bl].real.trace() + + + M = self.corr_shells[icrsh][3] + + Ncrtot = 0.0 + a_list = [a for a,al in self.gf_struct_corr[icrsh]] + for bl in a_list: + Ncrtot += Ncr[bl] + + # average the densities if there is no SP: + if (self.SP==0): + for bl in a_list: + Ncr[bl] = Ncrtot / len(a_list) + # correction for SO: we have only one block in this case, but in DC we need N/2 + elif (self.SP==1 and self.SO==1): + for bl in a_list: + Ncr[bl] = Ncrtot / 2.0 + + if (use_val is None): + + if (use_dc_formula==0): + self.dc_energ[icrsh] = U_interact / 2.0 * Ncrtot * (Ncrtot-1.0) + for bl in a_list: + Uav = U_interact*(Ncrtot-0.5) - J_hund*(Ncr[bl] - 0.5) + self.dc_imp[icrsh][bl] *= Uav + self.dc_energ[icrsh] -= J_hund / 2.0 * (Ncr[bl]) * (Ncr[bl]-1.0) + mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals()) + elif (use_dc_formula==1): + self.dc_energ[icrsh] = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) / 2.0 * Ncrtot * (Ncrtot-1.0) + for bl in a_list: + # Held's formula, with U_interact the interorbital onsite interaction + Uav = (U_interact + J_hund * (2.0-(M-1)) / (2*M-1) ) * (Ncrtot-0.5) + self.dc_imp[icrsh][bl] *= Uav + mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals()) + elif (use_dc_formula==2): + self.dc_energ[icrsh] = 0.5 * U_interact * Ncrtot * Ncrtot + for bl in a_list: + # AMF + Uav = U_interact*(Ncrtot - Ncr[bl]/M) - J_hund * (Ncr[bl] - Ncr[bl]/M) + self.dc_imp[icrsh][bl] *= Uav + self.dc_energ[icrsh] -= (U_interact + (M-1)*J_hund)/M * 0.5 * Ncr[bl] * Ncr[bl] + mpi.report("DC for shell %(icrsh)i and block %(bl)s = %(Uav)f"%locals()) + + # output: + mpi.report("DC energy for shell %s = %s"%(icrsh,self.dc_energ[icrsh])) + + else: + + a_list = [a for a,al in self.gf_struct_corr[icrsh]] + for bl in a_list: + self.dc_imp[icrsh][bl] *= use_val + + self.dc_energ[icrsh] = use_val * Ncrtot + + # output: + mpi.report("DC for shell %(icrsh)i = %(use_val)f"%locals()) + mpi.report("DC energy = %s"%self.dc_energ[icrsh]) + + + + + + def find_dc(self,orb,guess,dens_mat,dens_req=None,precision=0.01): + """searches for DC in order to fulfill charge neutrality. + If dens_req is given, then DC is set such that the LOCAL charge of orbital + orb coincides with dens_req.""" + + mu = self.chemical_potential + + def F(dc): + self.set_dc(dens_mat=dens_mat,U_interact=0,J_hund=0,orb=orb,use_val=dc) + if (dens_req is None): + return self.total_density(mu=mu) + else: + return self.extract_G_loc()[orb].total_density() + + + if (dens_req is None): + Dens_rel = self.density_required - self.charge_below + else: + Dens_rel = dens_req + + dcnew = dichotomy.dichotomy(function = F, + x_init = guess, y_value = Dens_rel, + precision_on_y = precision, delta_x=0.5, + max_loops = 100, x_name="Double-Counting", y_name= "Total Density", + verbosity = 3)[0] + + return dcnew + + + + + + def put_Sigma(self, Sigma_imp): + """Puts the impurity self energies for inequivalent atoms into the class, respects the multiplicity of the atoms.""" + + assert isinstance(Sigma_imp,list), "Sigma_imp has to be a list of Sigmas for the correlated shells, even if it is of length 1!" + assert len(Sigma_imp)==self.n_inequiv_corr_shells, "give exactly one Sigma for each inequivalent corr. shell!" + + + # init self.Sigma_imp: + if type(Sigma_imp[0]) == GfReFreq: + # Real frequency Sigma: + self.Sigma_imp = [ BlockGf( name_block_generator = [ (a,GfReFreq(indices = al, mesh = Sigma_imp[0].mesh)) for a,al in self.gf_struct_corr[i] ], + make_copies = False) for i in xrange(self.n_corr_shells) ] + else: + # Imaginary frequency Sigma: + self.Sigma_imp = [ BlockGf( name_block_generator = [ (a,GfImFreq(indices = al, mesh = Sigma_imp[0].mesh)) for a,al in self.gf_struct_corr[i] ], + make_copies = False) for i in xrange(self.n_corr_shells) ] + + # transform the CTQMC blocks to the full matrix: + for icrsh in xrange(self.n_corr_shells): + s = self.shellmap[icrsh] # s is the index of the inequivalent shell corresponding to icrsh + + # setting up the index map: + map_ind={} + cnt = {} + for blname in self.map[s]: + cnt[blname] = 0 + + for a,al in self.gf_struct_solver[s]: + blname = self.map_inv[s][a] + map_ind[a] = range(len(al)) + for i in al: + map_ind[a][i] = cnt[blname] + cnt[blname]+=1 + + + for ibl in range(len(self.gf_struct_solver[s])): + for i in range(len(self.gf_struct_solver[s][ibl][1])): + for j in range(len(self.gf_struct_solver[s][ibl][1])): + bl = self.gf_struct_solver[s][ibl][0] + ind1 = self.gf_struct_solver[s][ibl][1][i] + ind2 = self.gf_struct_solver[s][ibl][1][j] + ind1_imp = map_ind[bl][ind1] + ind2_imp = map_ind[bl][ind2] + self.Sigma_imp[icrsh][self.map_inv[s][bl]][ind1_imp,ind2_imp] <<= Sigma_imp[s][bl][ind1,ind2] + + # rotation from local to global coordinate system: + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + for sig,gf in self.Sigma_imp[icrsh]: self.Sigma_imp[icrsh][sig] <<= self.rotloc(icrsh,gf,direction='toGlobal') + + + + def add_dc(self): + """Substracts the double counting term from the impurity self energy.""" + + # Be careful: Sigma_imp is already in the global coordinate system!! + sres = [s.copy() for s in self.Sigma_imp] + for icrsh in xrange(self.n_corr_shells): + for bl,gf in sres[icrsh]: + dccont = numpy.dot(self.rot_mat[icrsh],numpy.dot(self.dc_imp[icrsh][bl],self.rot_mat[icrsh].conjugate().transpose())) + sres[icrsh][bl] -= dccont + + return sres + + + + def set_mu(self,mu): + """Sets a new chemical potential""" + self.chemical_potential = mu + #print "Chemical potential in SumK set to ",mu + + + + def sorts_of_atoms(self,lst): + """ + This routine should determine the number of sorts in the double list lst + """ + sortlst = [ lst[i][1] for i in xrange(len(lst)) ] + sortlst.sort() + sorts = 1 + for i in xrange(len(sortlst)-1): + if sortlst[i+1]>sortlst[i]: sorts += 1 + + return sorts + + + + def number_of_atoms(self,lst): + """ + This routine should determine the number of atoms in the double list lst + """ + atomlst = [ lst[i][0] for i in xrange(len(lst)) ] + atomlst.sort() + atoms = 1 + for i in xrange(len(atomlst)-1): + if atomlst[i+1]>atomlst[i]: atoms += 1 + + return atoms + + + + def inequiv_shells(self,lst): + """ + The number of inequivalent shells is calculated from lst, and a mapping is given as + map(i_corr_shells) = i_inequiv_corr_shells + invmap(i_inequiv_corr_shells) = i_corr_shells + in order to put the Self energies to all equivalent shells, and for extracting Gloc + """ + + tmp = [] + self.shellmap = [0 for i in range(len(lst))] + self.invshellmap = [0] + self.n_inequiv_corr_shells = 1 + tmp.append( lst[0][1:3] ) + + if (len(lst)>1): + for i in range(len(lst)-1): + + fnd = False + for j in range(self.n_inequiv_corr_shells): + if (tmp[j]==lst[i+1][1:3]): + fnd = True + self.shellmap[i+1] = j + if (fnd==False): + self.shellmap[i+1] = self.n_inequiv_corr_shells + self.n_inequiv_corr_shells += 1 + tmp.append( lst[i+1][1:3] ) + self.invshellmap.append(i+1) + + + + def total_density(self, mu): + """ + Calculates the total charge for the energy window for a given mu. Since in general n_orbitals depends on k, + the calculation is done in the following order: + G_aa'(k,iw) -> n(k) = Tr G_aa'(k,iw) -> sum_k n_k + + mu: chemical potential + + The calculation is done in the global coordinate system, if distinction is made between local/global! + """ + + dens = 0.0 + ikarray=numpy.array(range(self.n_k)) + + for ik in mpi.slice_array(ikarray): + + S = self.lattice_gf_matsubara(ik=ik,mu=mu) + dens += self.bz_weights[ik] * S.total_density() + + # collect data from mpi: + dens = mpi.all_reduce(mpi.world,dens,lambda x,y : x+y) + mpi.barrier() + + return dens + + + def find_mu(self, precision = 0.01): + """Searches for mu in order to give the desired charge + A desired precision can be specified in precision.""" + + F = lambda mu : self.total_density(mu = mu) + + Dens_rel = self.density_required - self.charge_below + + + self.chemical_potential = dichotomy.dichotomy(function = F, + x_init = self.chemical_potential, y_value = Dens_rel, + precision_on_y = precision, delta_x=0.5, + max_loops = 100, x_name="chemical_potential", y_name= "Total Density", + verbosity = 3)[0] + + return self.chemical_potential + + + + def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01): + + def F(mu): + #gnonint = self.nonint_G(beta=beta,mu=mu) + gnonint = self.extract_G_loc(mu=mu,with_Sigma=False) + + if (orb is None): + dens = 0.0 + for ish in range(self.n_inequiv_corr_shells): + dens += gnonint[ish].total_density() + else: + dens = gnonint[orb].total_density() + + return dens + + + self.chemical_potential = dichotomy.dichotomy(function = F, + x_init = self.chemical_potential, y_value = dens_req, + precision_on_y = precision, delta_x=0.5, + max_loops = 100, x_name="chemical_potential", y_name= "Local Density", + verbosity = 3)[0] + + return self.chemical_potential + + + + def extract_G_loc(self, mu=None, with_Sigma = True): + """ + extracts the local downfolded Green function at the chemical potential of the class. + At the end, the local G is rotated from the gloabl coordinate system to the local system. + if with_Sigma = False: Sigma is not included => non-interacting local GF + """ + + if (mu is None): mu = self.chemical_potential + + Gloc = [ self.Sigma_imp[icrsh].copy() for icrsh in xrange(self.n_corr_shells) ] # this list will be returned + for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero + beta = Gloc[0].mesh.beta + + ikarray=numpy.array(range(self.n_k)) + + for ik in mpi.slice_array(ikarray): + + S = self.lattice_gf_matsubara(ik=ik,mu=mu,with_Sigma = with_Sigma, beta = beta) + S *= self.bz_weights[ik] + + + for icrsh in xrange(self.n_corr_shells): + tmp = Gloc[icrsh].copy() # init temporary storage + for sig,gf in tmp: tmp[sig] <<= self.downfold(ik,icrsh,sig,S[sig],gf) + Gloc[icrsh] += tmp + + #collect data from mpi: + for icrsh in xrange(self.n_corr_shells): + Gloc[icrsh] <<= mpi.all_reduce(mpi.world,Gloc[icrsh],lambda x,y : x+y) + mpi.barrier() + + + # Gloc[:] is now the sum over k projected to the local orbitals. + # here comes the symmetrisation, if needed: + if (self.symm_op!=0): Gloc = self.Symm_corr.symmetrize(Gloc) + + # Gloc is rotated to the local coordinate system: + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + for sig,gf in Gloc[icrsh]: Gloc[icrsh][sig] <<= self.rotloc(icrsh,gf,direction='toLocal') + + # transform to CTQMC blocks: + Glocret = [ BlockGf( name_block_generator = [ (a,GfImFreq(indices = al, mesh = Gloc[0].mesh)) for a,al in self.gf_struct_solver[i] ], + make_copies = False) for i in xrange(self.n_inequiv_corr_shells) ] + for ish in xrange(self.n_inequiv_corr_shells): + + # setting up the index map: + map_ind={} + cnt = {} + for blname in self.map[ish]: + cnt[blname] = 0 + + for a,al in self.gf_struct_solver[ish]: + blname = self.map_inv[ish][a] + map_ind[a] = range(len(al)) + for i in al: + map_ind[a][i] = cnt[blname] + cnt[blname]+=1 + + + for ibl in range(len(self.gf_struct_solver[ish])): + for i in range(len(self.gf_struct_solver[ish][ibl][1])): + for j in range(len(self.gf_struct_solver[ish][ibl][1])): + bl = self.gf_struct_solver[ish][ibl][0] + ind1 = self.gf_struct_solver[ish][ibl][1][i] + ind2 = self.gf_struct_solver[ish][ibl][1][j] + ind1_imp = map_ind[bl][ind1] + ind2_imp = map_ind[bl][ind2] + Glocret[ish][bl][ind1,ind2] <<= Gloc[self.invshellmap[ish]][self.map_inv[ish][bl]][ind1_imp,ind2_imp] + + + # return only the inequivalent shells: + return Glocret + + + def calc_density_correction(self,filename = 'dens_mat.dat'): + """ Calculates the density correction in order to feed it back to the DFT calculations.""" + + + assert (type(filename)==StringType), "filename has to be a string!" + + ntoi = self.names_to_ind[self.SO] + bln = self.block_names[self.SO] + + # Set up deltaN: + deltaN = {} + for ib in bln: + deltaN[ib] = [ numpy.zeros( [self.n_orbitals[ik,ntoi[ib]],self.n_orbitals[ik,ntoi[ib]]], numpy.complex_) for ik in range(self.n_k)] + + ikarray=numpy.array(range(self.n_k)) + + dens = {} + for ib in bln: + dens[ib] = 0.0 + + for ik in mpi.slice_array(ikarray): + + S = self.lattice_gf_matsubara(ik=ik,mu=self.chemical_potential) + for sig,g in S: + deltaN[sig][ik] = S[sig].density() + dens[sig] += self.bz_weights[ik] * S[sig].total_density() + + + + #put mpi Barrier: + for sig in deltaN: + for ik in range(self.n_k): + deltaN[sig][ik] = mpi.all_reduce(mpi.world,deltaN[sig][ik],lambda x,y : x+y) + dens[sig] = mpi.all_reduce(mpi.world,dens[sig],lambda x,y : x+y) + mpi.barrier() + + + # now save to file: + if (mpi.is_master_node()): + if (self.SP==0): + f=open(filename,'w') + else: + f=open(filename+'up','w') + f1=open(filename+'dn','w') + # write chemical potential (in Rydberg): + f.write("%.14f\n"%(self.chemical_potential/self.energy_unit)) + if (self.SP!=0): f1.write("%.14f\n"%(self.chemical_potential/self.energy_unit)) + # write beta in ryderg-1 + f.write("%.14f\n"%(S.mesh.beta*self.energy_unit)) + if (self.SP!=0): f1.write("%.14f\n"%(S.mesh.beta*self.energy_unit)) + if (self.SP==0): + for ik in range(self.n_k): + f.write("%s\n"%self.n_orbitals[ik,0]) + for inu in range(self.n_orbitals[ik,0]): + for imu in range(self.n_orbitals[ik,0]): + valre = (deltaN['up'][ik][inu,imu].real + deltaN['down'][ik][inu,imu].real) / 2.0 + valim = (deltaN['up'][ik][inu,imu].imag + deltaN['down'][ik][inu,imu].imag) / 2.0 + f.write("%.14f %.14f "%(valre,valim)) + f.write("\n") + f.write("\n") + f.close() + elif ((self.SP==1)and(self.SO==0)): + for ik in range(self.n_k): + f.write("%s\n"%self.n_orbitals[ik,0]) + for inu in range(self.n_orbitals[ik,0]): + for imu in range(self.n_orbitals[ik,0]): + f.write("%.14f %.14f "%(deltaN['up'][ik][inu,imu].real,deltaN['up'][ik][inu,imu].imag)) + f.write("\n") + f.write("\n") + f.close() + for ik in range(self.n_k): + f1.write("%s\n"%self.n_orbitals[ik,1]) + for inu in range(self.n_orbitals[ik,1]): + for imu in range(self.n_orbitals[ik,1]): + f1.write("%.14f %.14f "%(deltaN['down'][ik][inu,imu].real,deltaN['down'][ik][inu,imu].imag)) + f1.write("\n") + f1.write("\n") + f1.close() + else: + for ik in range(self.n_k): + f.write("%s\n"%self.n_orbitals[ik,0]) + for inu in range(self.n_orbitals[ik,0]): + for imu in range(self.n_orbitals[ik,0]): + f.write("%.14f %.14f "%(deltaN['ud'][ik][inu,imu].real,deltaN['ud'][ik][inu,imu].imag)) + f.write("\n") + f.write("\n") + f.close() + for ik in range(self.n_k): + f1.write("%s\n"%self.n_orbitals[ik,0]) + for inu in range(self.n_orbitals[ik,0]): + for imu in range(self.n_orbitals[ik,0]): + f1.write("%.14f %.14f "%(deltaN['ud'][ik][inu,imu].real,deltaN['ud'][ik][inu,imu].imag)) + f1.write("\n") + f1.write("\n") + f1.close() + + + return deltaN, dens diff --git a/python/sumk_lda_tools.py b/python/sumk_lda_tools.py new file mode 100644 index 00000000..ccf5fb38 --- /dev/null +++ b/python/sumk_lda_tools.py @@ -0,0 +1,625 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from types import * +import numpy +import pytriqs.utility.dichotomy as dichotomy +from pytriqs.gf.local import * +#from pytriqs.applications.impurity_solvers.operators import * +from pytriqs.operators import * +import pytriqs.utility.mpi as mpi +from datetime import datetime + +#from pytriqs.applications.dft.symmetry import * +#from pytriqs.applications.dft.sumk_lda import SumkLDA +from symmetry import * +from sumk_lda import SumkLDA + +import string + + +def read_fortran_file (filename): + """ Returns a generator that yields all numbers in the Fortran file as float, one by one""" + import os.path + if not(os.path.exists(filename)) : raise IOError, "File %s does not exists"%filename + for line in open(filename,'r') : + for x in line.replace('D','E').split() : + yield string.atof(x) + + +class SumkLDATools(SumkLDA): + """Extends the SumkLDA class with some tools for analysing the data.""" + + + def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'SumK_LDA', symm_corr_data = 'SymmCorr', + par_proj_data = 'SumK_LDA_ParProj', symm_par_data = 'SymmPar', bands_data = 'SumK_LDA_Bands'): + + self.Gupf_refreq = None + SumkLDA.__init__(self,hdf_file=hdf_file,mu=mu,h_field=h_field,use_lda_blocks=use_lda_blocks,lda_data=lda_data, + symm_corr_data=symm_corr_data,par_proj_data=par_proj_data,symm_par_data=symm_par_data, + bands_data=bands_data) + + + def downfold_pc(self,ik,ir,ish,sig,gf_to_downfold,gf_inp): + """Downfolding a block of the Greens function""" + + gf_downfolded = gf_inp.copy() + isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices + dim = self.shells[ish][3] + n_orb = self.n_orbitals[ik,isp] + L=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb] + R=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb].conjugate().transpose() + gf_downfolded.from_L_G_R(L,gf_to_downfold,R) + + return gf_downfolded + + + def rotloc_all(self,ish,gf_to_rotate,direction): + """Local <-> Global rotation of a GF block. + direction: 'toLocal' / 'toGlobal' """ + + assert ((direction=='toLocal')or(direction=='toGlobal')),"Give direction 'toLocal' or 'toGlobal' in rotloc!" + + + gf_rotated = gf_to_rotate.copy() + if (direction=='toGlobal'): + if ((self.rot_mat_all_time_inv[ish]==1) and (self.SO)): + gf_rotated <<= gf_rotated.transpose() + gf_rotated.from_L_G_R(self.rot_mat_all[ish].conjugate(),gf_rotated,self.rot_mat_all[ish].transpose()) + else: + gf_rotated.from_L_G_R(self.rot_mat_all[ish],gf_rotated,self.rot_mat_all[ish].conjugate().transpose()) + + elif (direction=='toLocal'): + if ((self.rot_mat_all_time_inv[ish]==1)and(self.SO)): + gf_rotated <<= gf_rotated.transpose() + gf_rotated.from_L_G_R(self.rot_mat_all[ish].transpose(),gf_rotated,self.rot_mat_all[ish].conjugate()) + else: + gf_rotated.from_L_G_R(self.rot_mat_all[ish].conjugate().transpose(),gf_rotated,self.rot_mat_all[ish]) + + + return gf_rotated + + + def lattice_gf_realfreq(self, ik, mu, broadening, mesh=None, beta=40, with_Sigma=True): + """Calculates the lattice Green function on the real frequency axis. If self energy is + present and with_Sigma=True, the mesh is taken from Sigma. Otherwise, the mesh has to be given.""" + + ntoi = self.names_to_ind[self.SO] + bln = self.blocnames[self.SO] + + if (not hasattr(self,"Sigma_imp")): with_Sigma=False + if (with_Sigma): + assert type(self.Sigma_imp[0]) == GfReFreq, "Real frequency Sigma needed for lattice_gf_realfreq!" + beta = self.Sigma_imp[0].mesh.beta + stmp = self.add_dc() + else: + assert (not (mesh is None)),"Without Sigma, give the mesh for lattice_gf_realfreq!" + + if (self.Gupf_refreq is None): + # first setting up of Gupf_refreq + BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ] + gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ] + a_list = [a for a,al in gf_struct] + if (with_Sigma): + glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct] + else: + glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in gf_struct] + self.Gupf_refreq = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) + self.Gupf_refreq.zero() + + GFsize = [ gf.N1 for sig,gf in self.Gupf_refreq] + unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==GFsize[ib] + for ib in range(self.n_spin_blocks_gf[self.SO]) ] ) + + if (not unchangedsize): + BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ] + gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ] + a_list = [a for a,al in gf_struct] + if (with_Sigma): + glist = lambda : [ GfReFreq(indices = al, mesh =self.Sigma_imp[0].mesh) for a,al in gf_struct] + else: + glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in gf_struct] + self.Gupf_refreq = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) + self.Gupf_refreq.zero() + + idmat = [numpy.identity(self.n_orbitals[ik,ntoi[bl]],numpy.complex_) for bl in bln] + + self.Gupf_refreq <<= Omega + 1j*broadening + M = copy.deepcopy(idmat) + for ibl in range(self.n_spin_blocks_gf[self.SO]): + ind = ntoi[bln[ibl]] + n_orb = self.n_orbitals[ik,ind] + M[ibl] = self.hopping[ik,ind,0:n_orb,0:n_orb] - (idmat[ibl]*mu) - (idmat[ibl] * self.h_field * (1-2*ibl)) + self.Gupf_refreq -= M + + if (with_Sigma): + tmp = self.Gupf_refreq.copy() # init temporary storage + for icrsh in xrange(self.n_corr_shells): + for sig,gf in tmp: tmp[sig] <<= self.upfold(ik,icrsh,sig,stmp[icrsh][sig],gf) + self.Gupf_refreq -= tmp # adding to the upfolded GF + + self.Gupf_refreq.invert() + + return self.Gupf_refreq + + + + def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01): + + + delta_om = (om_max-om_min)/(n_om-1) + mesh = numpy.zeros([n_om],numpy.float_) + + DOS = {} + for bn in self.block_names[self.SO]: + DOS[bn] = numpy.zeros([n_om],numpy.float_) + + DOSproj = [ {} for icrsh in range(self.n_inequiv_corr_shells) ] + DOSproj_orb = [ {} for icrsh in range(self.n_inequiv_corr_shells) ] + for icrsh in range(self.n_inequiv_corr_shells): + for bn in self.block_names[self.corr_shells[self.invshellmap[icrsh]][4]]: + dl = self.corr_shells[self.invshellmap[icrsh]][3] + DOSproj[icrsh][bn] = numpy.zeros([n_om],numpy.float_) + DOSproj_orb[icrsh][bn] = numpy.zeros([dl,dl,n_om],numpy.float_) + + + for i in range(n_om): mesh[i] = om_min + delta_om * i + + # init: + Gloc = [] + for icrsh in range(self.n_corr_shells): + b_list = [a for a,al in self.gf_struct_corr[icrsh]] + glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in self.gf_struct_corr[icrsh]] + Gloc.append(BlockGf(name_list = b_list, block_list = glist(),make_copies=False)) + for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero + + for ik in xrange(self.n_k): + + Gupf=self.lattice_gf_realfreq(ik=ik,mu=self.chemical_potential,broadening=broadening,beta=beta,mesh=mesh,with_Sigma=False) + Gupf *= self.bz_weights[ik] + + # non-projected DOS + for iom in range(n_om): + for sig,gf in Gupf: + asd = gf.data[iom,:,:].imag.trace()/(-3.1415926535) + DOS[sig][iom] += asd + + for icrsh in xrange(self.n_corr_shells): + tmp = Gloc[icrsh].copy() + for sig,gf in tmp: tmp[sig] <<= self.downfold(ik,icrsh,sig,Gupf[sig],gf) # downfolding G + Gloc[icrsh] += tmp + + + + if (self.symm_op!=0): Gloc = self.Symm_corr.symmetrize(Gloc) + + if (self.use_rotations): + for icrsh in xrange(self.n_corr_shells): + for sig,gf in Gloc[icrsh]: Gloc[icrsh][sig] <<= self.rotloc(icrsh,gf,direction='toLocal') + + # Gloc can now also be used to look at orbitally resolved quantities + for ish in range(self.n_inequiv_corr_shells): + for sig,gf in Gloc[self.invshellmap[ish]]: # loop over spins + for iom in range(n_om): DOSproj[ish][sig][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535) + + DOSproj_orb[ish][sig][:,:,:] += gf.data[:,:,:].imag/(-3.1415926535) + + # output: + if (mpi.is_master_node()): + for bn in self.block_names[self.SO]: + f=open('DOS%s.dat'%bn, 'w') + for i in range(n_om): f.write("%s %s\n"%(mesh[i],DOS[bn][i])) + f.close() + + for ish in range(self.n_inequiv_corr_shells): + f=open('DOS%s_proj%s.dat'%(bn,ish),'w') + for i in range(n_om): f.write("%s %s\n"%(mesh[i],DOSproj[ish][bn][i])) + f.close() + + for i in range(self.corr_shells[self.invshellmap[ish]][3]): + for j in range(i,self.corr_shells[self.invshellmap[ish]][3]): + Fname = 'DOS'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat' + f=open(Fname,'w') + for iom in range(n_om): f.write("%s %s\n"%(mesh[iom],DOSproj_orb[ish][bn][i,j,iom])) + f.close() + + + + + def read_par_proj_input_from_hdf(self): + """ + Reads the data for the partial projectors from the HDF file + """ + + thingstoread = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv'] + retval = self.read_input_from_hdf(subgrp=self.par_proj_data,things_to_read = thingstoread) + return retval + + + + def dos_partial(self,broadening=0.01): + """calculates the orbitally-resolved DOS""" + + assert hasattr(self,"Sigma_imp"), "Set Sigma First!!" + + #thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all'] + #retval = self.read_input_from_HDF(SubGrp=self.par_proj_data, thingstoread=thingstoread) + retval = self.read_par_proj_input_from_hdf() + if not retval: return retval + if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data) + + mu = self.chemical_potential + + gf_struct_proj = [ [ (al, range(self.shells[i][3])) for al in self.block_names[self.SO] ] for i in xrange(self.n_shells) ] + Gproj = [BlockGf(name_block_generator = [ (a,GfReFreq(indices = al, mesh = self.Sigma_imp[0].mesh)) for a,al in gf_struct_proj[ish] ], make_copies = False ) + for ish in xrange(self.n_shells)] + for ish in range(self.n_shells): Gproj[ish].zero() + + Msh = [x for x in self.Sigma_imp[0].mesh] + n_om = len(Msh) + + DOS = {} + for bn in self.block_names[self.SO]: + DOS[bn] = numpy.zeros([n_om],numpy.float_) + + DOSproj = [ {} for ish in range(self.n_shells) ] + DOSproj_orb = [ {} for ish in range(self.n_shells) ] + for ish in range(self.n_shells): + for bn in self.block_names[self.SO]: + dl = self.shells[ish][3] + DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_) + DOSproj_orb[ish][bn] = numpy.zeros([dl,dl,n_om],numpy.float_) + + ikarray=numpy.array(range(self.n_k)) + + for ik in mpi.slice_array(ikarray): + + S = self.lattice_gf_realfreq(ik=ik,mu=mu,broadening=broadening) + S *= self.bz_weights[ik] + + # non-projected DOS + for iom in range(n_om): + for sig,gf in S: DOS[sig][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535) + + #projected DOS: + for ish in xrange(self.n_shells): + tmp = Gproj[ish].copy() + for ir in xrange(self.n_parproj[ish]): + for sig,gf in tmp: tmp[sig] <<= self.downfold_pc(ik,ir,ish,sig,S[sig],gf) + Gproj[ish] += tmp + + # collect data from mpi: + for sig in DOS: + DOS[sig] = mpi.all_reduce(mpi.world,DOS[sig],lambda x,y : x+y) + for ish in xrange(self.n_shells): + Gproj[ish] <<= mpi.all_reduce(mpi.world,Gproj[ish],lambda x,y : x+y) + mpi.barrier() + + if (self.symm_op!=0): Gproj = self.Symm_par.symmetrize(Gproj) + + # rotation to local coord. system: + if (self.use_rotations): + for ish in xrange(self.n_shells): + for sig,gf in Gproj[ish]: Gproj[ish][sig] <<= self.rotloc_all(ish,gf,direction='toLocal') + + for ish in range(self.n_shells): + for sig,gf in Gproj[ish]: + for iom in range(n_om): DOSproj[ish][sig][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535) + DOSproj_orb[ish][sig][:,:,:] += gf.data[:,:,:].imag / (-3.1415926535) + + + if (mpi.is_master_node()): + # output to files + for bn in self.block_names[self.SO]: + f=open('./DOScorr%s.dat'%bn, 'w') + for i in range(n_om): f.write("%s %s\n"%(Msh[i],DOS[bn][i])) + f.close() + + # partial + for ish in range(self.n_shells): + f=open('DOScorr%s_proj%s.dat'%(bn,ish),'w') + for i in range(n_om): f.write("%s %s\n"%(Msh[i],DOSproj[ish][bn][i])) + f.close() + + for i in range(self.shells[ish][3]): + for j in range(i,self.shells[ish][3]): + Fname = './DOScorr'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat' + f=open(Fname,'w') + for iom in range(n_om): f.write("%s %s\n"%(Msh[iom],DOSproj_orb[ish][bn][i,j,iom])) + f.close() + + + + + def spaghettis(self,broadening,shift=0.0,plot_range=None, ishell=None, invert_Akw=False, fermi_surface=False): + """ Calculates the correlated band structure with a real-frequency self energy. + ATTENTION: Many things from the original input file are are overwritten!!!""" + + assert hasattr(self,"Sigma_imp"), "Set Sigma First!!" + thingstoread = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc'] + retval = self.read_input_from_hdf(subgrp=self.bands_data,things_to_read=thingstoread) + if not retval: return retval + + if fermi_surface: ishell=None + + # print hamiltonian for checks: + if ((self.SP==1)and(self.SO==0)): + f1=open('hamup.dat','w') + f2=open('hamdn.dat','w') + + for ik in xrange(self.n_k): + for i in xrange(self.n_orbitals[ik,0]): + f1.write('%s %s\n'%(ik,self.hopping[ik,0,i,i].real)) + for i in xrange(self.n_orbitals[ik,1]): + f2.write('%s %s\n'%(ik,self.hopping[ik,1,i,i].real)) + f1.write('\n') + f2.write('\n') + f1.close() + f2.close() + else: + f=open('ham.dat','w') + for ik in xrange(self.n_k): + for i in xrange(self.n_orbitals[ik,0]): + f.write('%s %s\n'%(ik,self.hopping[ik,0,i,i].real)) + f.write('\n') + f.close() + + + #========================================= + # calculate A(k,w): + + mu = self.chemical_potential + bln = self.block_names[self.SO] + + # init DOS: + M = [x for x in self.Sigma_imp[0].mesh] + n_om = len(M) + + if plot_range is None: + om_minplot = M[0]-0.001 + om_maxplot = M[n_om-1] + 0.001 + else: + om_minplot = plot_range[0] + om_maxplot = plot_range[1] + + if (ishell is None): + Akw = {} + for ibn in bln: Akw[ibn] = numpy.zeros([self.n_k, n_om ],numpy.float_) + else: + Akw = {} + for ibn in bln: Akw[ibn] = numpy.zeros([self.shells[ishell][3],self.n_k, n_om ],numpy.float_) + + if fermi_surface: + om_minplot = -2.0*broadening + om_maxplot = 2.0*broadening + Akw = {} + for ibn in bln: Akw[ibn] = numpy.zeros([self.n_k,1],numpy.float_) + + if not (ishell is None): + GFStruct_proj = [ (al, range(self.shells[ishell][3])) for al in bln ] + Gproj = BlockGf(name_block_generator = [ (a,GfReFreq(indices = al, mesh = self.Sigma_imp[0].mesh)) for a,al in GFStruct_proj ], make_copies = False) + Gproj.zero() + + for ik in xrange(self.n_k): + + S = self.lattice_gf_realfreq(ik=ik,mu=mu,broadening=broadening) + if (ishell is None): + # non-projected A(k,w) + for iom in range(n_om): + if (M[iom]>om_minplot) and (M[iom]om_minplot) and (M[iom]om_minplot) and (M[iom]0.0001): + f.write('%s %s\n'%(M[iom],Akw[ibn][ik,iom])) + else: + f.write('%s %s %s\n'%(ik,M[iom],Akw[ibn][ik,iom])) + + f.write('\n') + + f.close() + + else: + for ibn in bln: + for ish in range(self.shells[ishell][3]): + + if (invert_Akw): + maxAkw=Akw[ibn][ish,:,:].max() + minAkw=Akw[ibn][ish,:,:].min() + + f=open('Akw_'+ibn+'_proj'+str(ish)+'.dat','w') + + for ik in range(self.n_k): + for iom in range(n_om): + if (M[iom]>om_minplot) and (M[iom]0.0001): + f.write('%s %s\n'%(M[iom],Akw[ibn][ish,ik,iom])) + else: + f.write('%s %s %s\n'%(ik,M[iom],Akw[ibn][ish,ik,iom])) + + f.write('\n') + + f.close() + + + def constr_Sigma_ME(self, filename, beta, n_om, orb = 0): + """Uses Data from files to construct a GF object on the real axis.""" + + + #first get the mesh out of one of the files: + if (len(self.gf_struct_solver[orb][0][1])==1): + Fname = filename+'_'+self.gf_struct_solver[orb][0][0]+'.dat' + else: + Fname = filename+'_'+self.gf_struct_solver[orb][0][0]+'/'+str(self.gf_struct_solver[orb][0][1][0])+'_'+str(self.gf_struct_solver[orb][0][1][0])+'.dat' + + R = read_fortran_file(Fname) + mesh = numpy.zeros([n_om],numpy.float_) + try: + for i in xrange(n_om): + mesh[i] = R.next() + sk = R.next() + sk = R.next() + + except StopIteration : # a more explicit error if the file is corrupted. + raise "SumkLDA.read_Sigma_ME : reading file failed!" + R.close() + + # now initialize the GF with the mesh + a_list = [a for a,al in self.gf_struct_solver[orb]] + glist = lambda : [ GfReFreq(indices = al, beta = beta, mesh_array = mesh) for a,al in self.gf_struct_solver[orb] ] + SigmaME = BlockGf(name_list = a_list, block_list = glist(),make_copies=False) + SigmaME.load(filename) + + return SigmaME + + + + + def partial_charges(self,beta=40): + """Calculates the orbitally-resolved density matrix for all the orbitals considered in the input. + The theta-projectors are used, hence case.parproj data is necessary""" + + + #thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all'] + #retval = self.read_input_from_HDF(SubGrp=self.par_proj_data,thingstoread=thingstoread) + retval = self.read_par_proj_input_from_hdf() + if not retval: return retval + if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data) + + # Density matrix in the window + bln = self.block_names[self.SO] + ntoi = self.names_to_ind[self.SO] + self.dens_mat_window = [ [numpy.zeros([self.shells[ish][3],self.shells[ish][3]],numpy.complex_) for ish in range(self.n_shells)] + for isp in range(len(bln)) ] # init the density matrix + + mu = self.chemical_potential + GFStruct_proj = [ [ (al, range(self.shells[i][3])) for al in bln ] for i in xrange(self.n_shells) ] + if hasattr(self,"Sigma_imp"): + Gproj = [BlockGf(name_block_generator = [ (a,GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh)) for a,al in GFStruct_proj[ish] ], make_copies = False) + for ish in xrange(self.n_shells)] + beta = self.Sigma_imp[0].mesh.beta + else: + Gproj = [BlockGf(name_block_generator = [ (a,GfImFreq(indices = al, beta = beta)) for a,al in GFStruct_proj[ish] ], make_copies = False) + for ish in xrange(self.n_shells)] + + for ish in xrange(self.n_shells): Gproj[ish].zero() + + ikarray=numpy.array(range(self.n_k)) + #print mpi.rank, mpi.slice_array(ikarray) + #print "K-Sum starts on node",mpi.rank," at ",datetime.now() + + for ik in mpi.slice_array(ikarray): + #print mpi.rank, ik, datetime.now() + S = self.lattice_gf_matsubara(ik=ik,mu=mu,beta=beta) + S *= self.bz_weights[ik] + + for ish in xrange(self.n_shells): + tmp = Gproj[ish].copy() + for ir in xrange(self.n_parproj[ish]): + for sig,gf in tmp: tmp[sig] <<= self.downfold_pc(ik,ir,ish,sig,S[sig],gf) + Gproj[ish] += tmp + + #print "K-Sum done on node",mpi.rank," at ",datetime.now() + #collect data from mpi: + for ish in xrange(self.n_shells): + Gproj[ish] <<= mpi.all_reduce(mpi.world,Gproj[ish],lambda x,y : x+y) + mpi.barrier() + + #print "Data collected on node",mpi.rank," at ",datetime.now() + + # Symmetrisation: + if (self.symm_op!=0): Gproj = self.Symm_par.symmetrize(Gproj) + #print "Symmetrisation done on node",mpi.rank," at ",datetime.now() + + for ish in xrange(self.n_shells): + + # Rotation to local: + if (self.use_rotations): + for sig,gf in Gproj[ish]: Gproj[ish][sig] <<= self.rotloc_all(ish,gf,direction='toLocal') + + isp = 0 + for sig,gf in Gproj[ish]: #dmg.append(Gproj[ish].density()[sig]) + self.dens_mat_window[isp][ish] = Gproj[ish].density()[sig] + isp+=1 + + # add Density matrices to get the total: + dens_mat = [ [ self.dens_mat_below[ntoi[bln[isp]]][ish]+self.dens_mat_window[isp][ish] for ish in range(self.n_shells)] + for isp in range(len(bln)) ] + + return dens_mat + + + diff --git a/python/symmetry.py b/python/symmetry.py new file mode 100644 index 00000000..81639a24 --- /dev/null +++ b/python/symmetry.py @@ -0,0 +1,176 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + + +import copy,numpy +import string +from types import * +from pytriqs.gf.local import * +from pytriqs.archive import * +import pytriqs.utility.mpi as mpi + + +class Symmetry: + """This class provides the routines for applying symmetry operations for the k sums. + It contains the permutations of the atoms in the unti cell, and the corresponding + rotational matrices for each symmetry operation.""" + + def __init__(self, hdf_file, subgroup = None): + """Initialises the class. + Reads the permutations and rotation matrizes from the file, and constructs the mapping for + the given orbitals. For each orbit a matrix is read!!! + SO: Flag for SO coupled calculations. + SP: Spin polarisation yes/no + """ + + assert type(hdf_file)==StringType,"hdf_file must be a filename"; self.hdf_file = hdf_file + thingstoread = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv'] + for it in thingstoread: exec "self.%s = 0"%it + + if (mpi.is_master_node()): + #Read the stuff on master: + ar = HDFArchive(hdf_file,'a') + if (subgroup is None): + ar2 = ar + else: + ar2 = ar[subgroup] + + for it in thingstoread: exec "self.%s = ar2['%s']"%(it,it) + del ar2 + del ar + + #broadcasting + for it in thingstoread: exec "self.%s = mpi.bcast(self.%s)"%(it,it) + + # now define the mapping of orbitals: + # self.map[iorb]=jorb gives the permutation of the orbitals as given in the list, when the + # permutation of the atoms is done: + self.n_orbits = len(self.orbits) + + self.map = [ [0 for iorb in range(self.n_orbits)] for in_s in range(self.n_s) ] + for in_s in range(self.n_s): + for iorb in range(self.n_orbits): + + srch = copy.deepcopy(self.orbits[iorb]) + srch[0] = self.perm[in_s][self.orbits[iorb][0]-1] + self.map[in_s][iorb] = self.orbits.index(srch) + + + + def symmetrize(self,obj): + + assert isinstance(obj,list),"obj has to be a list of objects!" + assert len(obj)==self.n_orbits,"obj has to be a list of the same length as defined in the init" + + if (isinstance(obj[0],BlockGf)): + symm_obj = [ obj[i].copy() for i in range(len(obj)) ] # here the result is stored, it is a BlockGf! + for iorb in range(self.n_orbits): symm_obj[iorb].zero() # set to zero + else: + # if not a BlockGf, we assume it is a matrix (density matrix), has to be complex since self.mat is complex! + #symm_obj = [ numpy.zeros([self.orbits[iorb][3],self.orbits[iorb][3]],numpy.complex_) for iorb in range(self.n_orbits) ] + symm_obj = [ copy.deepcopy(obj[i]) for i in range(len(obj)) ] + + for iorb in range(self.n_orbits): + if (type(symm_obj[iorb])==DictType): + for ii in symm_obj[iorb]: symm_obj[iorb][ii] *= 0.0 + else: + symm_obj[iorb] *= 0.0 + + + for in_s in range(self.n_s): + + for iorb in range(self.n_orbits): + + l = self.orbits[iorb][2] # s, p, d, or f + dim = self.orbits[iorb][3] + jorb = self.map[in_s][iorb] + + + if (isinstance(obj[0],BlockGf)): + + #if l==0: + # symm_obj[jorb] += obj[iorb] + #else: + + tmp = obj[iorb].copy() + if (self.time_inv[in_s]): tmp <<= tmp.transpose() + for sig,gf in tmp: tmp[sig].from_L_G_R(self.mat[in_s][iorb],tmp[sig],self.mat[in_s][iorb].conjugate().transpose()) + tmp *= 1.0/self.n_s + symm_obj[jorb] += tmp + + else: + + if (type(obj[iorb])==DictType): + + for ii in obj[iorb]: + #if (l==0): + # symm_obj[jorb][ii] += obj[iorb][ii]/self.n_s + #else: + if (self.time_inv[in_s]==0): + symm_obj[jorb][ii] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb][ii]), + self.mat[in_s][iorb].conjugate().transpose()) / self.n_s + else: + symm_obj[jorb][ii] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb][ii].conjugate()), + self.mat[in_s][iorb].conjugate().transpose()) / self.n_s + + + + else: + #if (l==0): + # symm_obj[jorb] += obj[iorb]/self.n_s + #else: + if (self.time_inv[in_s]==0): + symm_obj[jorb] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb]),self.mat[in_s][iorb].conjugate().transpose()) / self.n_s + else: + symm_obj[jorb] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb].conjugate()), + self.mat[in_s][iorb].conjugate().transpose()) / self.n_s + + +# This does not what it is supposed to do, check how this should work: +# if ((self.SO==0) and (self.SP==0)): +# # add time inv: + #mpi.report("Add time inversion") +# for iorb in range(self.n_orbits): +# if (isinstance(symm_obj[0],BlockGf)): +# tmp = symm_obj[iorb].copy() +# tmp <<= tmp.transpose() +# for sig,gf in tmp: tmp[sig].from_L_G_R(self.mat_tinv[iorb],tmp[sig],self.mat_tinv[iorb].transpose().conjugate()) +# symm_obj[iorb] += tmp +# symm_obj[iorb] /= 2.0 +# +# else: +# if (type(symm_obj[iorb])==DictType): +# for ii in symm_obj[iorb]: +# symm_obj[iorb][ii] += numpy.dot(numpy.dot(self.mat_tinv[iorb],symm_obj[iorb][ii].conjugate()), +# self.mat_tinv[iorb].transpose().conjugate()) +# symm_obj[iorb][ii] /= 2.0 +# else: +# symm_obj[iorb] += numpy.dot(numpy.dot(self.mat_tinv[iorb],symm_obj[iorb].conjugate()), +# self.mat_tinv[iorb].transpose().conjugate()) +# symm_obj[iorb] /= 2.0 + + + return symm_obj + + + + diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt new file mode 100644 index 00000000..cfdb6f13 --- /dev/null +++ b/test/CMakeLists.txt @@ -0,0 +1,10 @@ +# load triqs helper to set up tests +find_package(TriqsTest) + +FILE(COPY SrVO3.h5 SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +triqs_add_test_hdf(wien2k_convert " -p 1.e-6" ) +triqs_add_test_hdf(sumklda_basic " -d 1.e-6" ) +triqs_add_test_hdf(srvo3_Gloc " -d 1.e-6" ) +triqs_add_test_hdf(U_mat " -d 1.e-6" ) + + diff --git a/test/SrVO3.ctqmcout b/test/SrVO3.ctqmcout new file mode 100644 index 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HcmV?d00001 diff --git a/test/U_mat.py b/test/U_mat.py new file mode 100644 index 00000000..7b017dcf --- /dev/null +++ b/test/U_mat.py @@ -0,0 +1,51 @@ + +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from pytriqs.archive import * +import numpy +#from pytriqs.applications.dft.U_matrix import Umatrix +from U_matrix import Umatrix + +U = Umatrix(U_interact = 2.0, J_hund = 0.5, l=2) + +T = numpy.zeros([5,5],numpy.complex_) +sqtwo = 1.0/numpy.sqrt(2.0) +T[0,0] = 1j*sqtwo +T[0,4] = -1j*sqtwo +T[1,1] = -1j*sqtwo +T[1,3] = -1j*sqtwo +T[2,2] = 1.0 +T[3,1] = -sqtwo +T[3,3] = sqtwo +T[4,0] = sqtwo +T[4,4] = sqtwo + +U(T=T) + +U.reduce_matrix() + +ar = HDFArchive('U_mat.output.h5') +ar['U'] = U.U +ar['Up'] = U.Up +ar['Ufull'] = U.Ufull +del ar + diff --git a/test/srvo3_Gloc.output.h5 b/test/srvo3_Gloc.output.h5 new file mode 100644 index 0000000000000000000000000000000000000000..485129da7216135e892d425f703616ba9d69391c GIT binary patch literal 150842 zcmeFYcT`qO^Cn8pIb%RF5|kVjNg_dztcWNgpa?1|f|6fy&N(We1Q8_)i0sFJfT$Qi zR1^gS1r-#LobG$RbIxzpx@%_cy=(4&GkYy|byamgRb6ja@7}$eSmWJ$SeZ63QT%l= 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zCw34e_v7Mn!3mrvC9XTZmJ8|_|LY_wdyZd)SXqmp(U(IIFBf=Xp0axj$NRHf2bY*v zrHQlb$4#9XTk08BINuNVl8sOozhK#O{ND3?wvKGg{#@s|FsDzZrRP*)ofel1c3|5q z+8+P63NKIfe&+dgHv1puH+AN7EW>Y@-`_14Y{wN{S?exHIK|7=ZHaaErCcx`&mSc} zUtBI|-CH(av2uZfrR?kG`0ajOx0b6v=5lv1V%M!H=CXAp9I$X5VkLayzq~EEu8U>! zO%TdUJfD>;7fi#pQnYXUQ{@6XxX@9hesg}E@UxT)&h{<6PnZ3C_Vv0-w!<2KnZvi2 z3!X!}E^B{wD>dJL>I30=K)HYEIh9. +# +################################################################################ + +#from pytriqs.applications.dft.sumk_lda import * +#from pytriqs.applications.dft.converters.wien2k_converter import * +from sumk_lda import * +from converters.wien2k_converter import * +from pytriqs.archive import * + +#===================================================== +#Basic input parameters: +LDAFilename = 'SrVO3' +U = 4.0 +J = 0.6 +Beta = 40 +DC_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF +useBlocs = True # use bloc structure from LDA input +useMatrix = False # True: Slater parameters, False: Kanamori parameters U+2J, U, U-J +use_spinflip = False # use the full rotational invariant interaction? +#===================================================== + +U=U-2*J + +HDFfilename = LDAFilename+'.h5' + +# Init the SumK class +SK=SumkLDA(hdf_file='SrVO3.h5',use_lda_blocks=True) + + +Norb = SK.corr_shells[0][3] +l = SK.corr_shells[0][2] + + +from solver_multiband import * +#from pytriqs.applications.dft.solver_multiband import * + +S=SolverMultiBand(beta=Beta,n_orb=Norb,gf_struct=SK.gf_struct_solver[0],map=SK.map[0]) + +SK.put_Sigma([S.Sigma]) +Gloc=SK.extract_G_loc() + +ar = HDFArchive('srvo3_Gloc.output.h5','w') +ar['Gloc'] = Gloc[0] +del ar diff --git a/test/sumklda_basic.output.h5 b/test/sumklda_basic.output.h5 new file mode 100644 index 0000000000000000000000000000000000000000..9ccc75f9ef723ba3827061419a8c6528870e99bf GIT binary patch literal 11536 zcmeGi4NQ|q^jaWRD5eaRpA0F;5Kv+jahu#|Q80B;s0dlbC2fVOOt5tz;15ZMi>sO_ zrkiV6TrkQ+GAC0}elCjH;&4;xbSjy;p+ngWZaTN%Pr|pay}OcrtPqrGUHdip-o1D4 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Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from pytriqs.archive import * +#from pytriqs.applications.dft.sumk_lda_tools import SumkLDATools +from sumk_lda_tools import SumkLDATools + + +SK = SumkLDATools(hdf_file = 'SrVO3.h5') + +dm = SK.density_gf(40) +dm_pc = SK.partial_charges(40) + +ar = HDFArchive('sumklda_basic.output.h5','w') +ar['dm'] = dm +ar['dm_pc'] = dm_pc +del ar diff --git a/test/wien2k_convert.output.h5 b/test/wien2k_convert.output.h5 new file mode 100644 index 0000000000000000000000000000000000000000..ae195880332740cbd9dec7a4d5d7ed8e92052413 GIT binary patch literal 630112 zcmeEP3!F^VAHVCld1R3ciWO=rY3wd0hC6vR5tgV)j~%p(@)++yG$m|^Nghici!h#z z_r$C_Qd%Kf$V9TiO3%4nCB3YQ9rsGk?l}F zxiqn70R0Rzl!F|zlgLhxqvsIW1of39v1J)e-32wTTIY@jbIS_ z@2N^!RzU~UP~ZmHFq|AXKvoiYBY^&Eg!rL>)X|xYD}pJ?i<42{fzdIf+z7)L(o0qI z^^*GZAC{Z*a{CS~BfL>P66!~T-$L^Y?Z?m@6ZHg%hp49k+3+OEN55r85yPk#1G4^o 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Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +from pytriqs.archive import * +#from pytriqs.applications.dft.converters import Wien2kConverter +from converters import Wien2kConverter + + + +Converter = Wien2kConverter(filename='SrVO3') +Converter.hdf_file = 'wien2k_convert.output.h5' +Converter.convert_dmft_input() + +Converter.convert_parproj_input() + + +