mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
clean up unrestricted code for one electron
This commit is contained in:
parent
875b53b7d0
commit
435d44391d
31
input/basis
31
input/basis
@ -1,33 +1,4 @@
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1 6
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1 3
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S 8
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1 6665.0000000 0.0006920
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2 1000.0000000 0.0053290
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3 228.0000000 0.0270770
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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S 8
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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S 1
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1 0.1596000 1.0000000
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P 3
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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1 0.1517000 1.0000000
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D 1
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1 0.5500000 1.0000000
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2 3
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S 3
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S 3
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1 13.0100000 0.0196850
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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2 1.9620000 0.1379770
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@ -1,7 +1,7 @@
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# RHF UHF MOM
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# RHF UHF MOM
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F T F
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F T F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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T F F
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# CCD CCSD CCSD(T)
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# CCD CCSD CCSD(T)
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F F F
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F F F
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# drCCD rCCD lCCD pCCD
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# drCCD rCCD lCCD pCCD
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0* evGW* qsGW
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# G0W0* evGW* qsGW
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T T F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 4 3 0 0
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1 1 0 0 0
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# Znuc x y z
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# Znuc x y z
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C 0. 0. -0.16245872
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H 0. 0. 0.
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H 0. 0. 1.93436816
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@ -1,4 +1,3 @@
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2
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1
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C 0.0000000000 0.0000000000 -0.0859694585
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.0236236215
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@ -802,9 +802,8 @@ program QuAcK
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ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
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ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
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else
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
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linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
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end if
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end if
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@ -118,7 +118,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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if(print_W) call print_excitation('RPA@UHF',5,nS_sc,OmRPA)
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if(print_W) call print_excitation('RPA@UHF ',5,nS_sc,OmRPA)
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!----------------------!
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!----------------------!
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! Excitation densities !
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! Excitation densities !
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@ -127,9 +127,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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nS_bb = nS(2)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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nS_sc = nS_aa + nS_bb
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allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin),OmRPA(nS_sc), &
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allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin),OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc), &
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XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin), &
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XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin),error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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! Initialization
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! Initialization
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@ -16,15 +16,24 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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double precision,intent(in) :: eGW(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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integer :: p
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integer :: p
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double precision :: HOMO
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integer :: ispin
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double precision :: LUMO
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double precision :: HOMO(nspin)
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double precision :: Gap
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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! HOMO and LUMO
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HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
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do ispin=1,nspin
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LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
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if(nO(ispin) > 0) then
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Gap = LUMO - HOMO
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HOMO(ispin) = eGW(nO(ispin),ispin)
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LUMO(ispin) = eGW(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = e(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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! Dump results
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@ -34,7 +43,7 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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@ -48,9 +57,9 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',HOMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',LUMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
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@ -16,18 +16,24 @@ subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EUHF
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integer :: HOMO(nspin)
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integer :: ispin
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integer :: LUMO(nspin)
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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! HOMO and LUMO
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HOMO(:) = nO(:)
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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LUMO(:) = HOMO(:) + 1
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HOMO(ispin) = e(nO(ispin),ispin)
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LUMO(ispin) = e(nO(ispin)+1,ispin)
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Gap(1) = e(LUMO(1),1) - e(HOMO(1),1)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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Gap(2) = e(LUMO(2),2) - e(HOMO(2),2)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = e(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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! Dump results
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@ -62,12 +68,12 @@ subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EUHF + ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EUHF + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',e(HOMO(1),1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',e(LUMO(1),1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',e(HOMO(2),2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',e(LUMO(2),2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -18,15 +18,24 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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double precision,intent(in) :: eGW(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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integer :: p
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integer :: p
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double precision :: HOMO
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integer :: ispin
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double precision :: LUMO
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double precision :: HOMO(nspin)
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double precision :: Gap
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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! HOMO and LUMO
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HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
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do ispin=1,nspin
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LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
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if(nO(ispin) > 0) then
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Gap = LUMO - HOMO
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HOMO(ispin) = eGW(nO(ispin),ispin)
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LUMO(ispin) = eGW(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = e(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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! Dump results
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@ -40,7 +49,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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@ -58,9 +67,9 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',HOMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',LUMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
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@ -7,7 +7,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
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! Input variables
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! Input variables
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character*12,intent(in) :: method
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character*12,intent(in) :: method
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integer,intent(in) :: ispin,nS
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integer,intent(in) :: ispin,nS
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: Omega(nS)
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|
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Loading…
Reference in New Issue
Block a user