diff --git a/src/GF/print_UG0F2.f90 b/src/GF/print_UG0F2.f90 index b401c2c..c727f03 100644 --- a/src/GF/print_UG0F2.f90 +++ b/src/GF/print_UG0F2.f90 @@ -37,17 +37,17 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec) ! Dump results - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*)' Unrestricted one-shot G0F2 calculation (eV)' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & @@ -55,17 +55,17 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec) Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*) end subroutine diff --git a/src/GF/print_evUGF2.f90 b/src/GF/print_evUGF2.f90 index 5e5ca89..eefe183 100644 --- a/src/GF/print_evUGF2.f90 +++ b/src/GF/print_evUGF2.f90 @@ -39,21 +39,21 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec) ! Dump results - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation' else write(*,'(1X,A21,I2,A2,A12)')' Self-consistent evG',nSCF,'F2',' calculation' endif - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & @@ -61,21 +61,21 @@ subroutine print_evUGF2(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec) Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' evGF2 total energy :',ENuc + EUHF + sum(Ec(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' evGF2 correlation energy:',sum(Ec(:)),' au' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*) end subroutine diff --git a/src/GF/print_qsUGF2.f90 b/src/GF/print_qsUGF2.f90 index 0cee8a3..165e7da 100644 --- a/src/GF/print_qsUGF2.f90 +++ b/src/GF/print_qsUGF2.f90 @@ -66,21 +66,21 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K, ! Dump results - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' else write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' endif - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & @@ -88,22 +88,22 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K, Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGF2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 total energy:',ENuc + EqsGF2,' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 exchange energy:',sum(Ex(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGF2 correlation energy:',sum(Ec(:)),' au' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*) ! Dump results for final iteration diff --git a/src/GW/print_UG0W0.f90 b/src/GW/print_UG0W0.f90 index 8ce4f07..29731e3 100644 --- a/src/GW/print_UG0W0.f90 +++ b/src/GW/print_UG0W0.f90 @@ -38,17 +38,17 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) ! Dump results - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*)' One-shot UG0W0 calculation (eV)' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & @@ -56,19 +56,19 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy = ',EcRPA,' au' write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy = ',ENuc + EUHF + sum(EcGM(:)),' au' write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy = ',sum(EcGM(:)),' au' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*) end subroutine diff --git a/src/GW/print_evUGW.f90 b/src/GW/print_evUGW.f90 index 2a4a05b..ab2498b 100644 --- a/src/GW/print_evUGW.f90 +++ b/src/GW/print_evUGW.f90 @@ -40,8 +40,8 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) ! Dump results - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' elseif(nSCF < 100) then @@ -49,14 +49,14 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) else write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent evUG',nSCF,'W',nSCF,' calculation' end if - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & @@ -64,23 +64,23 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@evUGW correlation energy = ',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW total energy = ',ENuc + EUHF + sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@evUGW correlation energy = ',sum(EcGM(:)),' au' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*) end subroutine diff --git a/src/GW/print_qsUGW.f90 b/src/GW/print_qsUGW.f90 index a902cfc..8975144 100644 --- a/src/GW/print_qsUGW.f90 +++ b/src/GW/print_qsUGW.f90 @@ -62,8 +62,8 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex, ! Dump results - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A22,I1,A1,I1,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation' elseif(nSCF < 100) then @@ -71,14 +71,14 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex, else write(*,'(1X,A22,I3,A1,I3,A12)')' Self-consistent qsUG',nSCF,'W',nSCF,' calculation' end if - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_GW ','|','Z ','|','e_GW ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & @@ -86,23 +86,23 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov,ENuc,ET,EV,EJ,Ex, Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' enddo - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy = ',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy = ',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap = ',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy = ',ENuc + EqsGW,' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy = ',sum(Ex(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy = ',sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy = ',EcRPA,' au' - write(*,*)'-------------------------------------------------------------------------------'& - '------------------------------------------------' + write(*,*)'----------------------------------------------------------------'// & + '----------------------------------------------------------------' write(*,*) ! Dump results for final iteration diff --git a/src/HF/GHF.f90 b/src/HF/GHF.f90 index cda520d..c3ffd00 100644 --- a/src/HF/GHF.f90 +++ b/src/HF/GHF.f90 @@ -234,14 +234,14 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu ET = ETaa + ETbb -! Potential energy +! Potential energy - EVaa = trace_matrix(nBas,matmul(Paa,V)) - EVbb = trace_matrix(nBas,matmul(Pbb,V)) + EVaa = trace_matrix(nBas,matmul(Paa,V)) + EVbb = trace_matrix(nBas,matmul(Pbb,V)) - EV = EVaa + EVbb + EV = EVaa + EVbb -! Hartree energy +! Hartree energy EJaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Jaa)) EJaabb = 0.5d0*trace_matrix(nBas,matmul(Paa,Jbb)) @@ -294,7 +294,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu ! Compute final GHF energy - call print_GHF(nBas,nBas2,nO,eHF,C,P,ENuc,ET,EV,EJ,EK,EGHF,dipole) + call print_GHF(nBas,nBas2,nO,eHF,C,P,Ov,ENuc,ET,EV,EJ,EK,EGHF,dipole) ! Print test values diff --git a/src/HF/print_GHF.f90 b/src/HF/print_GHF.f90 index ef60fcd..78c5437 100644 --- a/src/HF/print_GHF.f90 +++ b/src/HF/print_GHF.f90 @@ -1,4 +1,4 @@ -subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole) +subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole) ! Print one-electron energies and other stuff for GHF @@ -10,15 +10,16 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole) integer,intent(in) :: nBas integer,intent(in) :: nBas2 integer,intent(in) :: nO - double precision,intent(in) :: e(nBas2) + double precision,intent(in) :: eHF(nBas2) double precision,intent(in) :: C(nBas2,nBas2) double precision,intent(in) :: P(nBas2,nBas2) + double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: ENuc double precision,intent(in) :: ET double precision,intent(in) :: EV double precision,intent(in) :: EJ double precision,intent(in) :: EK - double precision,intent(in) :: EHF + double precision,intent(in) :: EGHF double precision,intent(in) :: dipole(ncart) ! Local variables @@ -28,7 +29,8 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole) integer :: HOMO integer :: LUMO double precision :: Gap - double precision :: Sx2,Sy2,Sz2,S2 + double precision :: Sx ,Sy ,Sz + double precision :: Sx2,Sy2,Sz2 double precision,allocatable :: Ca(:,:) double precision,allocatable :: Cb(:,:) @@ -54,86 +56,86 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole) HOMO = nO LUMO = HOMO + 1 - Gap = e(LUMO)-e(HOMO) + Gap = eHF(LUMO)-eHF(HOMO) ! Density matrices - allocate(Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas)) + allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO)) - Paa(:,:) = P( 1:nBas , 1:nBas ) - Pab(:,:) = P( 1:nBas ,nBas+1:nBas2) - Pba(:,:) = P(nBas+1:nBas2, 1:nBas ) - Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2) +! Paa(:,:) = P( 1:nBas , 1:nBas ) +! Pab(:,:) = P( 1:nBas ,nBas+1:nBas2) +! Pba(:,:) = P(nBas+1:nBas2, 1:nBas ) +! Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2) -! allocate(Ca(nBas,nBas2),Cb(nBas,nBas2)) + allocate(Ca(nBas,nBas2),Cb(nBas,nBas2)) -! Ca(:,:) = C( 1:nBas ,1:nBas2) -! Cb(:,:) = C(nBas+1:nBas2,1:nBas2) + Ca(:,:) = C( 1:nBas ,1:nO) + Cb(:,:) = C(nBas+1:nBas2,1:nO) -! Compute expectation values of S^2 (WRONG!) + Paa = matmul(transpose(Ca),matmul(S,Ca)) + Pab = matmul(transpose(Ca),matmul(S,Cb)) + Pba = matmul(transpose(Cb),matmul(S,Ca)) + Pbb = matmul(transpose(Cb),matmul(S,Cb)) -! Sx2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab+Pba)**2 -! do mu=1,nBas -! do nu=1,nBas -! Sx2 = Sx2 - 0.5d0*(Paa(mu,nu)*Pbb(nu,mu) + Pab(mu,nu)*Pab(nu,mu)) -! end do -! end do +! Compute -! Sy2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) - 0.25d0*trace_matrix(nBas,Pab+Pba)**2 -! do mu=1,nBas -! do nu=1,nBas -! Sy2 = Sy2 - 0.5d0*(Paa(mu,nu)*Pbb(nu,mu) - Pab(mu,nu)*Pab(nu,mu)) -! end do -! end do + Sx = 0.5d0*(trace_matrix(nO,Pab) + trace_matrix(nO,Pba)) + Sy = 0.5d0*(trace_matrix(nO,Pab) - trace_matrix(nO,Pba)) + Sz = 0.5d0*(trace_matrix(nO,Paa) - trace_matrix(nO,Pbb)) -! Sz2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab-Pba)**2 -! do mu=1,nBas -! do nu=1,nBas -! Sz2 = Sz2 - 0.25d0*(Paa(mu,nu)*Pbb(nu,mu) - Pab(mu,nu)*Pab(nu,mu)) -! Sz2 = Sz2 + 0.25d0*(Pab(mu,nu)*Pba(nu,mu) - Pba(mu,nu)*Pab(nu,mu)) -! end do -! end do -! -! S2 = Sx2 + Sy2 + Sz2 +! Compute -! Checl collinearity and coplanarity + Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 & + - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab)) - allocate(PP(nBas,nBas),Mx(nBas,nBas),My(nBas,nBas),Mz(nBas,nBas)) + Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab+Pba)**2 & + - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab)) + + Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab-Pba)**2 & + - 0.25d0*trace_matrix(nO,matmul(Paa,Paa) - matmul(Pbb,Pbb)) & + + 0.25d0*trace_matrix(nO,matmul(Pab,Pba) - matmul(Pba,Pab)) + +! deallocate(Paa,Pab,Pba,Pbb) + +! Check collinearity and coplanarity + + allocate(PP(nO,nO),Mx(nO,nO),My(nO,nO),Mz(nO,nO)) PP(:,:) = 0.5d0*(Paa(:,:) + Pbb(:,:)) Mx(:,:) = 0.5d0*(Pba(:,:) + Pab(:,:)) My(:,:) = 0.5d0*(Pba(:,:) - Pab(:,:)) Mz(:,:) = 0.5d0*(Paa(:,:) - Pbb(:,:)) - T(1,1) = trace_matrix(nBas,matmul(Mx,transpose(Mx))) - T(1,2) = trace_matrix(nBas,matmul(Mx,transpose(My))) - T(1,3) = trace_matrix(nBas,matmul(Mx,transpose(Mz))) - T(2,1) = trace_matrix(nBas,matmul(My,transpose(Mx))) - T(2,2) = trace_matrix(nBas,matmul(My,transpose(My))) - T(2,3) = trace_matrix(nBas,matmul(My,transpose(Mz))) - T(3,1) = trace_matrix(nBas,matmul(Mz,transpose(Mx))) - T(3,2) = trace_matrix(nBas,matmul(Mz,transpose(My))) - T(3,3) = trace_matrix(nBas,matmul(Mz,transpose(Mz))) +! T(1,1) = trace_matrix(nBas,matmul(Mx,transpose(Mx))) +! T(1,2) = - trace_matrix(nBas,matmul(Mx,transpose(My))) +! T(1,3) = trace_matrix(nBas,matmul(Mx,transpose(Mz))) +! T(2,1) = - trace_matrix(nBas,matmul(My,transpose(Mx))) +! T(2,2) = + trace_matrix(nBas,matmul(My,transpose(My))) +! T(2,3) = - trace_matrix(nBas,matmul(My,transpose(Mz))) +! T(3,1) = trace_matrix(nBas,matmul(Mz,transpose(Mx))) +! T(3,2) = - trace_matrix(nBas,matmul(Mz,transpose(My))) +! T(3,3) = trace_matrix(nBas,matmul(Mz,transpose(Mz))) - print*,'Value of Tr(P - P^2)' - lambda = trace_matrix(nBas,PP - matmul(PP,transpose(PP))) - print*,lambda + print*,2d0*trace_matrix(nO,PP) +! print*,'Value of Tr(P - P^2)' +! lambda = trace_matrix(nBas,PP - matmul(PP,transpose(PP))) +! print*,lambda - print*,'Eigenvalues of T' - vec(:,:) = T(:,:) - call diagonalize_matrix(3,vec,val) - print*,val +! print*,'Eigenvalues of T' +! vec(:,:) = T(:,:) +! call diagonalize_matrix(3,vec,val) +! print*,val - T(1,1) = - T(1,1) + lambda - T(2,2) = - T(2,2) + lambda - T(3,3) = - T(3,3) + lambda +! T(1,1) = - T(1,1) + lambda +! T(2,2) = - T(2,2) + lambda +! T(3,3) = - T(3,3) + lambda - print*,'Eigenvalues of A' - vec(:,:) = T(:,:) - call diagonalize_matrix(3,vec,val) - print*,val +! print*,'Eigenvalues of A' +! vec(:,:) = T(:,:) +! call diagonalize_matrix(3,vec,val) +! print*,val - deallocate(PP,Mx,My,Mz) +! deallocate(PP,Mx,My,Mz) ! Dump results @@ -149,16 +151,24 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole) write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au' write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',EK,' au' write(*,'(A50)') '---------------------------------------' - write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',EHF,' au' + write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',EGHF,' au' write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au' - write(*,'(A33,1X,F16.10,A3)') ' GHF energy = ',EHF + ENuc,' au' + write(*,'(A33,1X,F16.10,A3)') ' GHF energy = ',EGHF + ENuc,' au' write(*,'(A50)') '---------------------------------------' - write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO energy = ',e(HOMO)*HaToeV,' eV' - write(*,'(A33,1X,F16.6,A3)') ' GHF LUMO energy = ',e(LUMO)*HaToeV,' eV' + write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO energy = ',eHF(HOMO)*HaToeV,' eV' + write(*,'(A33,1X,F16.6,A3)') ' GHF LUMO energy = ',eHF(LUMO)*HaToeV,' eV' write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV' write(*,'(A50)') '---------------------------------------' -! write(*,'(A32,1X,F16.6)') ' :',S2 -! write(*,'(A50)') '---------------------------------------' + write(*,'(A33,1X,F16.6)') ' = ',Sx + write(*,'(A33,1X,F16.6)') ' = ',Sy + write(*,'(A33,1X,F16.6)') ' = ',Sz + write(*,'(A33,1X,F16.6)') ' = ',Sx+Sy+Sz + write(*,'(A50)') '---------------------------------------' + write(*,'(A33,1X,F16.6)') ' = ',Sx2 + write(*,'(A33,1X,F16.6)') ' = ',Sy2 + write(*,'(A33,1X,F16.6)') ' = ',Sz2 + write(*,'(A33,1X,F16.6)') ' = ',Sx2+Sy2+Sz2 + write(*,'(A50)') '---------------------------------------' write(*,'(A36)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD @@ -171,13 +181,13 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' GHF orbital coefficients ' write(*,'(A50)') '---------------------------------------' - call matout(nBas2,nBas2,c) + call matout(nBas2,nBas2,C) write(*,*) end if write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' GHF orbital energies (au) ' write(*,'(A50)') '---------------------------------------' - call matout(nBas2,1,e) + call matout(nBas2,1,eHF) write(*,*) end subroutine