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https://github.com/pfloos/quack
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fix for real bug in AOtoMO transform for unrestricted case
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5d0441e850
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F T F F F F
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T F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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@ -1,7 +1,7 @@
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subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
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! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
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! bra and ket are the spin of (bra1 bra2|ket1 ket2)
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! bra and ket are the spin of (bra1 bra2|ket1 ket2) = <bra1 ket1|bra2 ket2>
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implicit none
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include 'parameters.h'
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@ -28,12 +28,12 @@ subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
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! Four-index transform via semi-direct O(N^5) algorithm
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,bra2), size(c,1), 0d0, scr, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,ket2), size(c,1), 0d0, scr, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket1), size(c,1), 0d0, ERI_MO, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra2), size(c,1), 0d0, ERI_MO, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,bra1), size(c,1), 0d0, scr, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,ket1), size(c,1), 0d0, scr, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket2), size(c,1), 0d0, ERI_MO, nBas**3)
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call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra1), size(c,1), 0d0, ERI_MO, nBas**3)
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end subroutine
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@ -38,16 +38,16 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------'&
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'-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------&
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------------------------------------------------'
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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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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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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -56,16 +56,16 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,*)
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end subroutine
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@ -39,16 +39,16 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0W0 calculation (eV)'
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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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'|',' ','|','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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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -57,18 +57,18 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0W0 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A50,F15.6,A3)') 'phRPA@UG0W0 correlation energy:',EcRPA,' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@UG0W0 correlation energy:',sum(EcGM(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,*)
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end subroutine
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@ -41,20 +41,20 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
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endif
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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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'|',' ','|','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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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -63,7 +63,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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@ -72,7 +72,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evGW total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
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@ -63,20 +63,20 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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endif
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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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'|',' ','|','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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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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@ -85,22 +85,22 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, &
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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------------------------------------------------'
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write(*,*)
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! Dump results for final iteration
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