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saving work: test in GW

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Pierre-Francois Loos 2023-11-13 17:39:30 +01:00
parent 8a5e094278
commit 976d2b0c54
15 changed files with 169 additions and 47 deletions
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14
src/GW/GG0W0.f90
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@ -1,4 +1,4 @@
subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform G0W0 calculation ! Perform G0W0 calculation
@ -8,6 +8,8 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! Input variables ! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
@ -219,4 +221,14 @@ subroutine GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! end if ! end if
! Testing zone
if(dotest) then
call dump_test_value('G','GG0W0 correlation energy',EcRPA)
call dump_test_value('G','GG0W0 HOMO energy',eGW(nO))
call dump_test_value('G','GG0W0 LUMO energy',eGW(nO+1))
end if
end subroutine end subroutine

22
src/GW/GGW.f90
View File

@ -1,6 +1,5 @@
subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, & subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA, & TDA_W,TDA,dBSE,dTDA,linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF) ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
! GW module ! GW module
@ -10,12 +9,11 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
! Input variables ! Input variables
logical :: doG0W0 logical,intent(in) :: dotest
logical :: doevGW
logical :: doqsGW logical,intent(in) :: doG0W0
logical :: doufG0W0 logical,intent(in) :: doevGW
logical :: doufGW logical,intent(in) :: doqsGW
logical :: doSRGqsGW
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
@ -72,7 +70,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
if(doG0W0) then if(doG0W0) then
call wall_time(start_GW) call wall_time(start_GW)
call GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -89,7 +87,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
if(doevGW) then if(doevGW) then
call wall_time(start_GW) call wall_time(start_GW)
call evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -106,7 +104,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
if(doqsGW) then if(doqsGW) then
call wall_time(start_GW) call wall_time(start_GW)
call qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
dipole_int_AO,dipole_int,PHF,cHF,epsHF) dipole_int_AO,dipole_int,PHF,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)

14
src/GW/RG0W0.f90
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@ -1,4 +1,4 @@
subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform G0W0 calculation ! Perform G0W0 calculation
@ -9,6 +9,8 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
! Input variables ! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
@ -231,4 +233,14 @@ subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,d
end if end if
! Testing zone
if(dotest) then
call dump_test_value('R','RG0W0 correlation energy',EcRPA)
call dump_test_value('R','RG0W0 HOMO energy',eGW(nO))
call dump_test_value('R','RG0W0 LUMO energy',eGW(nO+1))
end if
end subroutine end subroutine

28
src/GW/RGW.f90
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@ -1,4 +1,4 @@
subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, & subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF) ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
@ -10,12 +10,14 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
! Input variables ! Input variables
logical :: doG0W0 logical,intent(in) :: dotest
logical :: doevGW
logical :: doqsGW logical,intent(in) :: doG0W0
logical :: doufG0W0 logical,intent(in) :: doevGW
logical :: doufGW logical,intent(in) :: doqsGW
logical :: doSRGqsGW logical,intent(in) :: doufG0W0
logical,intent(in) :: doufGW
logical,intent(in) :: doSRGqsGW
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
@ -73,7 +75,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doG0W0) then if(doG0W0) then
call wall_time(start_GW) call wall_time(start_GW)
call RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -90,7 +92,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doevGW) then if(doevGW) then
call wall_time(start_GW) call wall_time(start_GW)
call evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -107,7 +109,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doqsGW) then if(doqsGW) then
call wall_time(start_GW) call wall_time(start_GW)
call qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
dipole_int_AO,dipole_int,PHF,cHF,epsHF) dipole_int_AO,dipole_int,PHF,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -125,7 +127,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doSRGqsGW) then if(doSRGqsGW) then
call wall_time(start_GW) call wall_time(start_GW)
call SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, & call SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
dipole_int_AO,dipole_int,PHF,cHF,epsHF) dipole_int_AO,dipole_int,PHF,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -143,7 +145,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doufG0W0) then if(doufG0W0) then
call wall_time(start_GW) call wall_time(start_GW)
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W) call ufG0W0(dotest,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF,TDA_W)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -159,7 +161,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doufGW) then if(doufGW) then
call wall_time(start_GW) call wall_time(start_GW)
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF) call ufGW(dotest,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW

4
src/GW/SRG_qsGW.f90
View File

@ -1,4 +1,4 @@
subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA, & subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA, &
dBSE,dTDA,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, & dBSE,dTDA,singlet,triplet,eta,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) S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -9,6 +9,8 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh

16
src/GW/UG0W0.f90
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@ -1,4 +1,4 @@
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF) dipole_int_aa,dipole_int_bb,cHF,eHF)
@ -10,6 +10,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Input variables ! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
@ -240,4 +242,16 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
end if end if
! Testing zone
if(dotest) then
call dump_test_value('U','UG0W0 correlation energy',EcRPA)
call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(1),1))
call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(1)+1,1))
call dump_test_value('U','UG0W0 HOMOa energy',eGW(nO(2),2))
call dump_test_value('U','UG0W0 LUMOa energy',eGW(nO(2)+1,2))
end if
end subroutine end subroutine

22
src/GW/UGW.f90
View File

@ -1,4 +1,4 @@
subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, & subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
@ -10,12 +10,14 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
! Input variables ! Input variables
logical :: doG0W0 logical,intent(in) :: dotest
logical :: doevGW
logical :: doqsGW logical,intent(in) :: doG0W0
logical :: doufG0W0 logical,intent(in) :: doevGW
logical :: doufGW logical,intent(in) :: doqsGW
logical :: doSRGqsGW logical,intent(in) :: doufG0W0
logical,intent(in) :: doufGW
logical,intent(in) :: doSRGqsGW
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
@ -76,7 +78,7 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doG0W0) then if(doG0W0) then
call wall_time(start_GW) call wall_time(start_GW)
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,epsHF) dipole_int_aa,dipole_int_bb,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -94,7 +96,7 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doevGW) then if(doevGW) then
call wall_time(start_GW) call wall_time(start_GW)
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, & call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S, & spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,epsHF) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -112,7 +114,7 @@ subroutine UGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doqsGW) then if(doqsGW) then
call wall_time(start_GW) call wall_time(start_GW)
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)

14
src/GW/evGGW.f90
View File

@ -1,4 +1,4 @@
subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -8,6 +8,8 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
@ -264,4 +266,14 @@ subroutine evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! end if ! end if
! Testing zone
if(dotest) then
call dump_test_value('G','evGGW correlation energy',EcRPA)
call dump_test_value('G','evGGW HOMO energy',eGW(nO))
call dump_test_value('G','evGGW LUMO energy',eGW(nO+1))
end if
end subroutine end subroutine

14
src/GW/evRGW.f90
View File

@ -1,4 +1,4 @@
subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -8,6 +8,8 @@ subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
@ -275,4 +277,14 @@ subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
end if end if
! Testing zone
if(dotest) then
call dump_test_value('R','evRGW correlation energy',EcRPA)
call dump_test_value('R','evRGW HOMO energy',eGW(nO))
call dump_test_value('R','evRGW LUMO energy',eGW(nO+1))
end if
end subroutine end subroutine

16
src/GW/evUGW.f90
View File

@ -1,4 +1,4 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, & subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, &
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, & spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF) EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
@ -9,6 +9,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
@ -306,4 +308,16 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
end if end if
! Testing zone
if(dotest) then
call dump_test_value('U','evUGW correlation energy',EcRPA)
call dump_test_value('U','evUGW HOMOa energy',eGW(nO(1),1))
call dump_test_value('U','evUGW LUMOa energy',eGW(nO(1)+1,1))
call dump_test_value('U','evUGW HOMOa energy',eGW(nO(2),2))
call dump_test_value('U','evUGW LUMOa energy',eGW(nO(2)+1,2))
end if
end subroutine end subroutine

14
src/GW/qsGGW.f90
View File

@ -1,4 +1,4 @@
subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, &
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -9,6 +9,8 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
@ -437,4 +439,14 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! end if ! end if
! Testing zone
if(dotest) then
call dump_test_value('G','qsGGW correlation energy',EcRPA)
call dump_test_value('G','qsGGW HOMO energy',eGW(nO))
call dump_test_value('G','qsGGW LUMO energy',eGW(nO+1))
end if
end subroutine end subroutine

14
src/GW/qsRGW.f90
View File

@ -1,4 +1,4 @@
subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, & singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -9,6 +9,8 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
@ -343,4 +345,14 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
end if end if
! Testing zone
if(dotest) then
call dump_test_value('R','qsRGW correlation energy',EcRPA)
call dump_test_value('R','qsRGW HOMO energy',eGW(nO))
call dump_test_value('R','qsRGW LUMO energy',eGW(nO+1))
end if
end subroutine end subroutine

16
src/GW/qsUGW.f90
View File

@ -1,4 +1,4 @@
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, & eta,regularize,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) dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
@ -9,6 +9,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
@ -413,4 +415,16 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
end if end if
! Testing zone
if(dotest) then
call dump_test_value('U','qsUGW correlation energy',EcRPA)
call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(1),1))
call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(1)+1,1))
call dump_test_value('U','qsUGW HOMOa energy',eGW(nO(2),2))
call dump_test_value('U','qsUGW LUMOa energy',eGW(nO(2)+1,2))
end if
end subroutine end subroutine

4
src/GW/ufG0W0.f90
View File

@ -1,4 +1,4 @@
subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W) subroutine ufG0W0(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
! Unfold G0W0 equations ! Unfold G0W0 equations
@ -7,6 +7,8 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

4
src/GW/ufGW.f90
View File

@ -1,4 +1,4 @@
subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine ufGW(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold GW equations ! Unfold GW equations
@ -7,6 +7,8 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Input variables ! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO