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passing Fock matrix and others in G branch

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This commit is contained in:
Pierre-Francois Loos 2024-09-02 22:39:00 +02:00
parent a90e6203ec
commit 6a6078ac7e
3 changed files with 10 additions and 9 deletions
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6
src/HF/GHF.f90
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@ -1,5 +1,5 @@
subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EGHF,eHF,c,P) nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EGHF,eHF,c,P,F)
! Perform unrestricted Hartree-Fock calculation ! Perform unrestricted Hartree-Fock calculation
@ -51,7 +51,6 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:) double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:)
double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:) double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:)
double precision,allocatable :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:) double precision,allocatable :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:)
double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
double precision,allocatable :: Cp(:,:) double precision,allocatable :: Cp(:,:)
double precision,allocatable :: H(:,:) double precision,allocatable :: H(:,:)
@ -70,6 +69,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
double precision,intent(out) :: eHF(nBas2) double precision,intent(out) :: eHF(nBas2)
double precision,intent(inout):: C(nBas2,nBas2) double precision,intent(inout):: C(nBas2,nBas2)
double precision,intent(out) :: P(nBas2,nBas2) double precision,intent(out) :: P(nBas2,nBas2)
double precision,intent(out) :: F(nBas2,nBas2)
! Hello world ! Hello world
@ -90,7 +90,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), & Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), & Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), & Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
F(nBas2,nBas2),Fp(nBas2,nBas2),Cp(nBas2,nBas2),H(nBas2,nBas2), & Fp(nBas2,nBas2),Cp(nBas2,nBas2),H(nBas2,nBas2), &
S(nBas2,nBas2),X(nBas2,nBas2),err(nBas2,nBas2), & S(nBas2,nBas2),X(nBas2,nBas2),err(nBas2,nBas2), &
err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis)) err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis))

5
src/HF/GHF_search.f90
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@ -1,6 +1,6 @@
subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, & nBas,nBas2,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, &
X,EGHF,e,c,P) X,EGHF,e,c,P,F)
! Search for GHF solutions ! Search for GHF solutions
@ -66,6 +66,7 @@ subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
double precision,intent(out) :: e(nBas2) double precision,intent(out) :: e(nBas2)
double precision,intent(inout):: c(nBas2,nBas2) double precision,intent(inout):: c(nBas2,nBas2)
double precision,intent(out) :: P(nBas2,nBas2) double precision,intent(out) :: P(nBas2,nBas2)
double precision,intent(out) :: F(nBas2,nBas2)
! Memory allocation ! Memory allocation
@ -99,7 +100,7 @@ subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
call wall_time(start_HF) call wall_time(start_HF)
call GHF(.false.,maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call GHF(.false.,maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EGHF,e,c,P) nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EGHF,e,c,P,F)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF

8
src/QuAcK/GQuAcK.f90
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@ -78,7 +78,7 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
double precision :: start_GF ,end_GF ,t_GF double precision :: start_GF ,end_GF ,t_GF
double precision :: start_GW ,end_GW ,t_GW double precision :: start_GW ,end_GW ,t_GW
double precision,allocatable :: cHF(:,:),eHF(:),PHF(:,:) double precision,allocatable :: cHF(:,:),eHF(:),PHF(:,:),FHF(:,:)
double precision :: EGHF double precision :: EGHF
double precision,allocatable :: dipole_int_MO(:,:,:) double precision,allocatable :: dipole_int_MO(:,:,:)
double precision,allocatable :: ERI_MO(:,:,:,:) double precision,allocatable :: ERI_MO(:,:,:,:)
@ -101,7 +101,7 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
nBas2 = 2*nBas nBas2 = 2*nBas
allocate(cHF(nBas2,nBas2),eHF(nBas2),PHF(nBas2,nBas2), & allocate(cHF(nBas2,nBas2),eHF(nBas2),PHF(nBas2,nBas2),FHF(nBas2,nBas2), &
dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2)) dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2))
!---------------------! !---------------------!
@ -112,7 +112,7 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
call wall_time(start_HF) call wall_time(start_HF)
call GHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call GHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EGHF,eHF,cHF,PHF) nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EGHF,eHF,cHF,PHF,FHF)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -187,7 +187,7 @@ subroutine GQuAcK(dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
call wall_time(start_stab) call wall_time(start_stab)
call GHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call GHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nBas2,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, & nBas,nBas2,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, &
X,EGHF,eHF,cHF,PHF) X,EGHF,eHF,cHF,PHF,FHF)
call wall_time(end_stab) call wall_time(end_stab)
t_stab = end_stab - start_stab t_stab = end_stab - start_stab