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[dmftproj] eliminate single-precision loss in the projector construction #14

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24 changes: 12 additions & 12 deletions fortran/dmftproj/SRC_templates/case.cf_f_mm2
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8 changes: 4 additions & 4 deletions fortran/dmftproj/SRC_templates/case.cf_p_cubic
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*0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0.

2 changes: 1 addition & 1 deletion fortran/dmftproj/dmftproj.f
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Expand Up @@ -649,7 +649,7 @@ PROGRAM dmftproj
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)
kp(ik,is)%tetrweight(ib)=DCMPLX(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
Expand Down
2 changes: 1 addition & 1 deletion fortran/dmftproj/orthogonal.f
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Expand Up @@ -156,7 +156,7 @@ SUBROUTINE sqrt_eigenvec(cmat,D1,m,inv)
STOP
ENDIF
C W contains the eigenvalues of cmat.
W_comp=CMPLX(W,0d0)
W_comp=DCMPLX(W,0d0)
C
C Checking of the validity of the computation :
C ---------------------------------------------
Expand Down
32 changes: 16 additions & 16 deletions fortran/dmftproj/outputqmc.f
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Expand Up @@ -220,22 +220,22 @@ SUBROUTINE outqmc(elecn,qbbot)
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))*
spinrot(2,1)=EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
spinrot(2,2)=-EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
spinrot(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))*
& DSIN(rotloc(iatom)%b/2.d0)
spinrot(2,1)=-CONJG(spinrot(1,2))
ENDIF
Expand Down Expand Up @@ -674,7 +674,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))
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.
Expand All @@ -685,7 +685,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))
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)
Expand Down Expand Up @@ -755,7 +755,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
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)
Expand All @@ -771,7 +771,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
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)
Expand Down Expand Up @@ -1085,22 +1085,22 @@ SUBROUTINE outqmc(elecn,qbbot)
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))*
spinrot(2,1)=EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
spinrot(2,2)=-EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
spinrot(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))*
& DSIN(rotloc(iatom)%b/2.d0)
spinrot(2,1)=-CONJG(spinrot(1,2))
ENDIF
Expand Down Expand Up @@ -1242,7 +1242,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))
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.
Expand All @@ -1253,7 +1253,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))
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.
Expand Down Expand Up @@ -1302,7 +1302,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
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)
Expand All @@ -1318,7 +1318,7 @@ SUBROUTINE outqmc(elecn,qbbot)
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
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)
Expand Down
8 changes: 4 additions & 4 deletions fortran/dmftproj/rot_dens.f
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Original file line number Diff line number Diff line change
Expand Up @@ -64,12 +64,12 @@ SUBROUTINE rotdens_mat(Dmat,orbit,norbit)
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))*
tmp_mat(2,1)=EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
tmp_mat(2,2)=-EXP(CMPLX(0.d0,factor,KIND=8))*
& DSIN(rotloc(iatom)%b/2.d0)
tmp_mat(1,1)=CONJG(tmp_mat(2,2))
C definition of the total density matrix
Expand All @@ -85,12 +85,12 @@ SUBROUTINE rotdens_mat(Dmat,orbit,norbit)
& 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))*
tmp_mat(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))*
& 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))*
tmp_mat(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))*
& DSIN(rotloc(iatom)%b/2.d0)
tmp_mat(2,1)=-CONJG(tmp_mat(1,2))
C definition of the total density matrix
Expand Down
10 changes: 5 additions & 5 deletions fortran/dmftproj/set_ang_trans.f
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Expand Up @@ -37,7 +37,7 @@ SUBROUTINE set_ang_trans
USE prnt
IMPLICIT NONE
CHARACTER(len=150) :: fullpath
CHARACTER(len=250) :: buf1
CHARACTER(len=2000) :: buf1
CHARACTER(len=25) :: basis_file
CHARACTER(len=1) :: repsign
INTEGER, DIMENSION(2*(2*lmax+1)) :: degrep
Expand Down Expand Up @@ -140,10 +140,10 @@ SUBROUTINE set_ang_trans
degrep(irep)=m-ind+1
ind=m+1
ENDIF
READ(buf1(2:250),*)(rtrans(m1),itrans(m1),m1=-l,l)
READ(buf1(2:),*)(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))
& CMPLX(rtrans(-l:l),itrans(-l:l),KIND=8)
m = m + 1
ENDIF
ENDDO
Expand Down Expand Up @@ -201,10 +201,10 @@ SUBROUTINE set_ang_trans
degrep(irep)=m-ind+1
ind=m+1
ENDIF
READ(buf1(2:250),*)(rtrans(m1),itrans(m1),
READ(buf1(2:),*)(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)))
= CMPLX(rtrans(1:2*(2*l+1)),itrans(1:2*(2*l+1)),KIND=8)
C The lines of the read matrix are stored in the column of tempmat, which is then P.
ENDDO
C
Expand Down
2 changes: 1 addition & 1 deletion fortran/dmftproj/set_rotloc.f
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Expand Up @@ -89,7 +89,7 @@ SUBROUTINE set_rotloc
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
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.
Expand Down
12 changes: 6 additions & 6 deletions fortran/dmftproj/setsym.f
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Expand Up @@ -505,12 +505,12 @@ SUBROUTINE setsym
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))
spmt(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))
& *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))
spmt(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))
& *DSIN(rotloc(iatomref)%b/2.d0)
spmt(2,1)=-CONJG(spmt(1,2))
C Up/up block :
Expand Down Expand Up @@ -826,7 +826,7 @@ SUBROUTINE spinrotmat(spinrot,isym,l)
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
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 :
Expand All @@ -842,7 +842,7 @@ SUBROUTINE spinrotmat(spinrot,isym,l)
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))
ephase=EXP(CMPLX(0.d0,factor,KIND=8))
spinrot(1:2*l+1,1:2*l+1)=
= ephase*srot(isym)%rotl(-l:l,-l:l,l)
C Dn/dn block :
Expand All @@ -861,11 +861,11 @@ SUBROUTINE spinrotmat(spinrot,isym,l)
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(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))*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(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))*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)=
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8 changes: 4 additions & 4 deletions fortran/dmftproj/symmetrize_mat.f
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Original file line number Diff line number Diff line change
Expand Up @@ -99,13 +99,13 @@ SUBROUTINE symmetrize_mat(Dmat,orbit,norbit)
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))
ephase=EXP(CMPLX(0d0,srot(isym)%phase,KIND=8))
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))
ephase=EXP(CMPLX(0d0,-srot(isym)%phase,KIND=8))
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
Expand Down Expand Up @@ -231,13 +231,13 @@ SUBROUTINE symmetrize_mat(Dmat,orbit,norbit)
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))
ephase=EXP(CMPLX(0d0,srot(isym)%phase,KIND=8))
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))
ephase=EXP(CMPLX(0d0,-srot(isym)%phase,KIND=8))
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
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