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passing Fock matrix and others in U branch

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This commit is contained in:
Pierre-Francois Loos 2024-09-02 22:35:46 +02:00
parent fda6a45276
commit a90e6203ec
5 changed files with 51 additions and 52 deletions
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8
src/HF/RHF_search.f90
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@ -1,9 +1,6 @@
! ---
subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, & subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, & nBas,nOrb,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, &
X, ERHF, e, c, P) X,ERHF,e,c,P,F)
! Search for RHF solutions ! Search for RHF solutions
@ -65,6 +62,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
double precision,intent(out) :: e(nOrb) double precision,intent(out) :: e(nOrb)
double precision,intent(inout):: c(nBas,nOrb) double precision,intent(inout):: c(nBas,nOrb)
double precision,intent(out) :: P(nBas,nBas) double precision,intent(out) :: P(nBas,nBas)
double precision,intent(out) :: F(nBas,nBas)
! Memory allocation ! Memory allocation
@ -97,7 +95,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
call wall_time(start_HF) call wall_time(start_HF)
call RHF(.false.,maxSCF,thresh,max_diis,guess,level_shift,nNuc,ZNuc,rNuc,ENuc,& call RHF(.false.,maxSCF,thresh,max_diis,guess,level_shift,nNuc,ZNuc,rNuc,ENuc,&
nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, e, c, P) nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,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/HF/UHF.f90
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@ -1,5 +1,5 @@
subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,eHF,c,P) nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,eHF,c,P,F)
! Perform unrestricted Hartree-Fock calculation ! Perform unrestricted Hartree-Fock calculation
@ -47,7 +47,6 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
double precision,allocatable :: cp(:,:,:) double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: J(:,:,:) double precision,allocatable :: J(:,:,:)
double precision,allocatable :: F(:,:,:)
double precision,allocatable :: Fp(:,:,:) double precision,allocatable :: Fp(:,:,:)
double precision,allocatable :: K(:,:,:) double precision,allocatable :: K(:,:,:)
double precision,allocatable :: err(:,:,:) double precision,allocatable :: err(:,:,:)
@ -63,6 +62,7 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
double precision,intent(out) :: eHF(nBas,nspin) double precision,intent(out) :: eHF(nBas,nspin)
double precision,intent(inout):: c(nBas,nBas,nspin) double precision,intent(inout):: c(nBas,nBas,nspin)
double precision,intent(out) :: P(nBas,nBas,nspin) double precision,intent(out) :: P(nBas,nBas,nspin)
double precision,intent(out) :: F(nBas,nBas,nspin)
! Hello world ! Hello world
@ -78,8 +78,8 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
! Memory allocation ! Memory allocation
allocate(J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), & allocate(J(nBas,nBas,nspin),K(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), & err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin)) err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
! Guess coefficients and demsity matrices ! Guess coefficients and demsity matrices

5
src/HF/UHF_search.f90
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@ -1,6 +1,6 @@
subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, & nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,X,EUHF,e,c,P) dipole_int_AO,dipole_int_aa,dipole_int_bb,X,EUHF,e,c,P,F)
! Search for UHF solutions ! Search for UHF solutions
@ -68,6 +68,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
double precision,intent(out) :: e(nBas,nspin) double precision,intent(out) :: e(nBas,nspin)
double precision,intent(inout):: c(nBas,nBas,nspin) double precision,intent(inout):: c(nBas,nBas,nspin)
double precision,intent(out) :: P(nBas,nBas,nspin) double precision,intent(out) :: P(nBas,nBas,nspin)
double precision,intent(out) :: F(nBas,nBas,nspin)
! Memory allocation ! Memory allocation
@ -105,7 +106,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
call wall_time(start_HF) call wall_time(start_HF)
call UHF(.false.,maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call UHF(.false.,maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,e,c,P) nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,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

4
src/QuAcK/RQuAcK.f90
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@ -197,8 +197,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(start_stab) call wall_time(start_stab)
call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, & call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas, nOrb, nC, nO, nV, nR, S, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, & nBas,nOrb,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,X, &
dipole_int_MO, X, ERHF, eHF, cHF, PHF) ERHF,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

8
src/QuAcK/UQuAcK.f90
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@ -90,7 +90,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
double precision :: start_GW ,end_GW ,t_GW double precision :: start_GW ,end_GW ,t_GW
double precision :: start_GT ,end_GT ,t_GT double precision :: start_GT ,end_GT ,t_GT
double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:) double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:),FHF(:,:,:)
double precision :: EUHF double precision :: EUHF
double precision,allocatable :: dipole_int_aa(:,:,:),dipole_int_bb(:,:,:) double precision,allocatable :: dipole_int_aa(:,:,:),dipole_int_bb(:,:,:)
double precision,allocatable :: ERI_aaaa(:,:,:,:),ERI_aabb(:,:,:,:),ERI_bbbb(:,:,:,:) double precision,allocatable :: ERI_aaaa(:,:,:,:),ERI_aabb(:,:,:,:),ERI_bbbb(:,:,:,:)
@ -107,7 +107,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
! Memory allocation ! ! Memory allocation !
!-------------------! !-------------------!
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin), & allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin),FHF(nBas,nBas,nspin), &
dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart), & dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart), &
ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), & ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), &
ERI_bbbb(nBas,nBas,nBas,nBas)) ERI_bbbb(nBas,nBas,nBas,nBas))
@ -120,7 +120,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
call wall_time(start_HF) call wall_time(start_HF)
call UHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call UHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF) nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,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
@ -208,7 +208,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
call wall_time(start_stab) call wall_time(start_stab)
call UHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call UHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, & nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, &
dipole_int_aa,dipole_int_bb,X,EUHF,eHF,cHF,PHF) dipole_int_aa,dipole_int_bb,X,EUHF,eHF,cHF,PHF,FHF)
call wall_time(end_stab) call wall_time(end_stab)