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fix bug in AOtoMO transform for UHF

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This commit is contained in:
Pierre-Francois Loos 2023-11-22 14:54:05 +01:00
parent ebd00ae525
commit 05d11b3f26
12 changed files with 58 additions and 50 deletions
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8
src/AOtoMO/AOtoMO_ERI.f90
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@ -28,12 +28,12 @@ subroutine AOtoMO_ERI(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
! Four-index transform via semi-direct O(N^5) algorithm ! Four-index transform via semi-direct O(N^5) algorithm
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,ket2), size(c,1), 0d0, scr, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,bra2), size(c,1), 0d0, scr, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra2), size(c,1), 0d0, ERI_MO, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket2), size(c,1), 0d0, ERI_MO, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,ket1), size(c,1), 0d0, scr, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,bra1), size(c,1), 0d0, scr, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra1), size(c,1), 0d0, ERI_MO, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket1), size(c,1), 0d0, ERI_MO, nBas**3)
end subroutine end subroutine

6
src/CI/RCIS.f90
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@ -30,9 +30,9 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'************************************************' write(*,*)'******************************'
write(*,*)'| Configuration Interaction Singles |' write(*,*)'* Restricted CIS Calculation *'
write(*,*)'************************************************' write(*,*)'******************************'
write(*,*) write(*,*)
! Adiabatic connection scaling ! Adiabatic connection scaling

6
src/CI/UCIS.f90
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@ -45,9 +45,9 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'************************************************' write(*,*)'*******************************'
write(*,*)'| Configuration Interaction Singles |' write(*,*)'* Unrestrictd CIS Calculation *'
write(*,*)'************************************************' write(*,*)'*******************************'
write(*,*) write(*,*)
! Adiabatic connection scaling ! Adiabatic connection scaling

8
src/QuAcK/RQuAcK.f90
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@ -303,8 +303,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doGW) then if(doGW) then
call wall_time(start_GW) call wall_time(start_GW)
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, & call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -324,8 +324,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
if(doGT) then if(doGT) then
call wall_time(start_GT) call wall_time(start_GT)
call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, & call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call wall_time(end_GT) call wall_time(end_GT)

11
src/QuAcK/UQuAcK.f90
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@ -107,7 +107,8 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin), & allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin), &
dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart), & dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart), &
ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas),ERI_bbbb(nBas,nBas,nBas,nBas)) ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), &
ERI_bbbb(nBas,nBas,nBas,nBas))
!---------------------! !---------------------!
! Hartree-Fock module ! ! Hartree-Fock module !
@ -318,8 +319,8 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
if(doGW) then if(doGW) then
call wall_time(start_GW) call wall_time(start_GW)
call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, & call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, & lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -339,8 +340,8 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
if(doGT) then if(doGT) then
call wall_time(start_GT) call wall_time(start_GT)
call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, & call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, & doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, & lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
call wall_time(end_GT) call wall_time(end_GT)

2
src/RPA/crRRPA.f90
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@ -88,7 +88,7 @@ subroutine crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('crRPA@HF','triplet',nS,Om) call print_excitation_energies('crRPA@RHF','triplet',nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

7
src/RPA/phGRPA.f90
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@ -27,6 +27,8 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
integer :: ispin integer :: ispin
logical :: dRPA logical :: dRPA
double precision :: lambda
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
double precision,allocatable :: Om(:) double precision,allocatable :: Om(:)
@ -54,6 +56,7 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
dRPA = .true. dRPA = .true.
EcRPA = 0d0 EcRPA = 0d0
lambda = 0d0
! Memory allocation ! Memory allocation
@ -61,8 +64,8 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
ispin = 3 ispin = 3
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om) call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om)

10
src/RPA/phRRPA.f90
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@ -31,6 +31,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
integer :: ispin integer :: ispin
logical :: dRPA logical :: dRPA
double precision :: lambda
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
double precision,allocatable :: Om(:) double precision,allocatable :: Om(:)
@ -58,6 +59,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
dRPA = .true. dRPA = .true.
EcRPA(:) = 0d0 EcRPA(:) = 0d0
lambda = 1d0
! Memory allocation ! Memory allocation
@ -69,8 +71,8 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
ispin = 1 ispin = 1
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@RHF','singlet',nS,Om) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
@ -84,8 +86,8 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
ispin = 2 ispin = 2
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@RHF','triplet',nS,Om) call print_excitation_energies('phRPA@RHF','triplet',nS,Om)

4
src/RPA/phRRPAx.f90
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@ -74,7 +74,7 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPAx@HF','singlet',nS,Om) call print_excitation_energies('phRPAx@RHF','singlet',nS,Om)
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif
@ -89,7 +89,7 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPAx@HF','triplet',nS,Om) call print_excitation_energies('phRPAx@RHF','triplet',nS,Om)
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY) call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
endif endif

14
src/RPA/phURPA.f90
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@ -37,6 +37,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
logical :: dRPA logical :: dRPA
integer :: ispin integer :: ispin
double precision :: lambda
integer :: nSa,nSb,nSt integer :: nSa,nSb,nSt
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
@ -68,6 +69,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
dRPA = .true. dRPA = .true.
EcRPA(:) = 0d0 EcRPA(:) = 0d0
lambda = 1d0
! Spin-conserved transitions ! Spin-conserved transitions
@ -83,11 +85,11 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
allocate(Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt)) allocate(Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt))
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@UHF','spin-flip',nSt,Om) call print_excitation_energies('phRPA@UHF','spin-conserved',nSt,Om)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
deallocate(Aph,Bph,Om,XpY,XmY) deallocate(Aph,Bph,Om,XpY,XmY)
@ -108,11 +110,11 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB
allocate(Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt)) allocate(Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt))
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
call print_excitation_energies('phRPA@UHF','spin-conserved',nSt,Om) call print_excitation_energies('phRPA@UHF','spin-flip',nSt,Om)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
deallocate(Aph,Bph,Om,XpY,XmY) deallocate(Aph,Bph,Om,XpY,XmY)

4
src/make_ninja.py
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@ -24,7 +24,7 @@ if not DEBUG:
compile_gfortran_mac = """ compile_gfortran_mac = """
FC = gfortran FC = gfortran
AR = libtool -static -o AR = libtool -static -o
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused -Wno-unused-dummy-argument -O3 FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused-variable -Wno-unused -Wno-unused-dummy-argument -O3
CC = gcc CC = gcc
CXX = g++ CXX = g++
LAPACK=-lblas -llapack LAPACK=-lblas -llapack
@ -57,7 +57,7 @@ else:
compile_gfortran_mac = """ compile_gfortran_mac = """
FC = gfortran FC = gfortran
AR = libtool -static -o AR = libtool -static -o
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -Wno-unused-variable -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
CC = gcc CC = gcc
CXX = g++ CXX = g++
LAPACK=-lblas -llapack LAPACK=-lblas -llapack