diff --git a/src/AOtoMO/AOtoMO_ERI.f90 b/src/AOtoMO/AOtoMO_ERI.f90 index aba7361..6b3ea6c 100644 --- a/src/AOtoMO/AOtoMO_ERI.f90 +++ b/src/AOtoMO/AOtoMO_ERI.f90 @@ -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 - 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 diff --git a/src/CI/RCIS.f90 b/src/CI/RCIS.f90 index 5bdaeca..80a7614 100644 --- a/src/CI/RCIS.f90 +++ b/src/CI/RCIS.f90 @@ -30,9 +30,9 @@ subroutine RCIS(dotest,singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI,dipole_in ! Hello world write(*,*) - write(*,*)'************************************************' - write(*,*)'| Configuration Interaction Singles |' - write(*,*)'************************************************' + write(*,*)'******************************' + write(*,*)'* Restricted CIS Calculation *' + write(*,*)'******************************' write(*,*) ! Adiabatic connection scaling diff --git a/src/CI/UCIS.f90 b/src/CI/UCIS.f90 index 407d92b..735bb82 100644 --- a/src/CI/UCIS.f90 +++ b/src/CI/UCIS.f90 @@ -45,9 +45,9 @@ subroutine UCIS(dotest,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI ! Hello world write(*,*) - write(*,*)'************************************************' - write(*,*)'| Configuration Interaction Singles |' - write(*,*)'************************************************' + write(*,*)'*******************************' + write(*,*)'* Unrestrictd CIS Calculation *' + write(*,*)'*******************************' write(*,*) ! Adiabatic connection scaling diff --git a/src/QuAcK/GQuAcK.f90 b/src/QuAcK/GQuAcK.f90 index 1f8ea5a..418d902 100644 --- a/src/QuAcK/GQuAcK.f90 +++ b/src/QuAcK/GQuAcK.f90 @@ -101,7 +101,7 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do nBas2 = 2*nBas - allocate(cHF(nBas2,nBas2),eHF(nBas2),PHF(nBas2,nBas2), & + allocate(cHF(nBas2,nBas2),eHF(nBas2),PHF(nBas2,nBas2), & dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2)) !---------------------! @@ -278,8 +278,8 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do if(doGW) then call wall_time(start_GW) - call GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, & - dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc, & + call GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, & + dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc, & nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) call wall_time(end_GW) diff --git a/src/QuAcK/RQuAcK.f90 b/src/QuAcK/RQuAcK.f90 index f82e48c..ff7b629 100644 --- a/src/QuAcK/RQuAcK.f90 +++ b/src/QuAcK/RQuAcK.f90 @@ -1,4 +1,4 @@ -subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & +subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, & doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & @@ -283,8 +283,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d call wall_time(start_GF) call RGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, & - dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF,eta_GF,reg_GF, & - nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, & + dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF,eta_GF,reg_GF, & + 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) call wall_time(end_GF) @@ -303,9 +303,9 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d if(doGW) then call wall_time(start_GW) - call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW,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, & + call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, & + 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, & ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) call wall_time(end_GW) @@ -324,9 +324,9 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d if(doGT) then call wall_time(start_GT) - call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT,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, & + call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, & + 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, & ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) call wall_time(end_GT) diff --git a/src/QuAcK/UQuAcK.f90 b/src/QuAcK/UQuAcK.f90 index 7675dc1..f7cc46f 100644 --- a/src/QuAcK/UQuAcK.f90 +++ b/src/QuAcK/UQuAcK.f90 @@ -1,4 +1,4 @@ -subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & +subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, & doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, & @@ -105,9 +105,10 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do ! Memory allocation ! !-------------------! - 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), & - 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 ! @@ -297,8 +298,8 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do if(doGF) then call wall_time(start_GF) - call UGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, & - dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, & + call UGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, & + dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, & 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) call wall_time(end_GF) @@ -318,9 +319,9 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do if(doGW) then call wall_time(start_GW) - call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW,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, & + call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, & + 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, & 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) @@ -339,9 +340,9 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do if(doGT) then call wall_time(start_GT) - call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT,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, & + call UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF_GT,thresh_GT,max_diis_GT, & + 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, & 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) diff --git a/src/RPA/crRRPA.f90 b/src/RPA/crRRPA.f90 index 2d7887e..2dc09aa 100644 --- a/src/RPA/crRRPA.f90 +++ b/src/RPA/crRRPA.f90 @@ -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) 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) endif diff --git a/src/RPA/phGRPA.f90 b/src/RPA/phGRPA.f90 index 21d6716..3907920 100644 --- a/src/RPA/phGRPA.f90 +++ b/src/RPA/phGRPA.f90 @@ -27,6 +27,8 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) integer :: ispin logical :: dRPA + double precision :: lambda + double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) 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. EcRPA = 0d0 + lambda = 0d0 ! Memory allocation @@ -61,8 +64,8 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) ispin = 3 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + 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,lambda,ERI,Bph) call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om) diff --git a/src/RPA/phRRPA.f90 b/src/RPA/phRRPA.f90 index 403e4f3..cf86e42 100644 --- a/src/RPA/phRRPA.f90 +++ b/src/RPA/phRRPA.f90 @@ -31,6 +31,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, integer :: ispin logical :: dRPA + double precision :: lambda double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) double precision,allocatable :: Om(:) @@ -58,6 +59,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, dRPA = .true. EcRPA(:) = 0d0 + lambda = 1d0 ! Memory allocation @@ -69,8 +71,8 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO, ispin = 1 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + 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,lambda,ERI,Bph) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) 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 - call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph) - if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) + 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,lambda,ERI,Bph) call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY) call print_excitation_energies('phRPA@RHF','triplet',nS,Om) diff --git a/src/RPA/phRRPAx.f90 b/src/RPA/phRRPAx.f90 index 5021fd1..6b1f454 100644 --- a/src/RPA/phRRPAx.f90 +++ b/src/RPA/phRRPAx.f90 @@ -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) 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) 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) 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) endif diff --git a/src/RPA/phURPA.f90 b/src/RPA/phURPA.f90 index d5624d0..ca5063e 100644 --- a/src/RPA/phURPA.f90 +++ b/src/RPA/phURPA.f90 @@ -37,6 +37,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB logical :: dRPA integer :: ispin + double precision :: lambda integer :: nSa,nSb,nSt double precision,allocatable :: Aph(:,:) @@ -68,6 +69,7 @@ subroutine phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nB dRPA = .true. EcRPA(:) = 0d0 + lambda = 1d0 ! 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)) - call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,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) + 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,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) 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) 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)) - call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,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) + 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,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) 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) deallocate(Aph,Bph,Om,XpY,XmY) diff --git a/src/make_ninja.py b/src/make_ninja.py index 4022c0f..1ac16ed 100755 --- a/src/make_ninja.py +++ b/src/make_ninja.py @@ -24,7 +24,7 @@ if not DEBUG: compile_gfortran_mac = """ FC = gfortran 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 CXX = g++ LAPACK=-lblas -llapack @@ -57,7 +57,7 @@ else: compile_gfortran_mac = """ FC = gfortran 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 CXX = g++ LAPACK=-lblas -llapack