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Allow HF chem_pot init

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This commit is contained in:
Mauricio Rodriguez-Mayorga 2025-02-04 16:58:22 +01:00
parent 502517b165
commit 2b8c9c8bd2
4 changed files with 16 additions and 7 deletions
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4
src/HF/HFB.f90
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@ -1,6 +1,6 @@
subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EHFB,eHF,c,P,Panom,F,Delta, &
temperature,sigma)
temperature,sigma,chem_pot_hf)
! Perform Hartree-Fock Bogoliubov calculation
@ -34,6 +34,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
! Local variables
logical :: chem_pot_hf
integer :: nBas2
integer :: iorb
integer :: nSCF
@ -135,6 +136,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
Occ(:) = 0d0
Occ(1:nO) = 1d0
call fermi_dirac_occ(nO,nOrb,thrs_N,temperature,chem_pot,Occ,eHF)
if(chem_pot_hf) chem_pot = 0.5d0*(eHF(nO)+eHF(nO+1))
P(:,:) = 0d0
Panom(:,:) = 0d0
do iorb=1,nOrb

5
src/QuAcK/BQuAcK.f90
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@ -1,6 +1,6 @@
subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
guess_type,mix,temperature,sigma)
guess_type,mix,temperature,sigma,chem_pot_hf)
! Restricted branch of QuAcK
@ -13,6 +13,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
logical,intent(in) :: doHFB
logical,intent(in) :: chem_pot_hf
integer,intent(in) :: nNuc,nBas,nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
@ -94,7 +95,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
call wall_time(start_HF)
call HFB(dotest,maxSCF_HF,thresh_HF,max_diis_HF,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHFB,eHF,cHF,PHF,PanomHF, &
FHF,Delta,temperature,sigma)
FHF,Delta,temperature,sigma,chem_pot_hf)
call wall_time(end_HF)
t_HF = end_HF - start_HF

5
src/QuAcK/QuAcK.f90
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@ -73,6 +73,7 @@ program QuAcK
logical :: dotest,doRtest,doUtest,doGtest
logical :: chem_pot_hf
double precision :: temperature,sigma
character(len=256) :: working_dir
@ -137,7 +138,7 @@ program QuAcK
maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA, &
temperature,sigma)
temperature,sigma,chem_pot_hf)
!------------------!
! Hardware !
@ -294,7 +295,7 @@ program QuAcK
if(doBQuAcK) &
call BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix, &
temperature,sigma)
temperature,sigma,chem_pot_hf)
!-----------!
! Stop Test !

9
src/QuAcK/read_options.f90
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@ -8,7 +8,7 @@ subroutine read_options(working_dir,
maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA, &
temperature,sigma)
temperature,sigma,chem_pot_hf)
! Read desired methods
@ -73,6 +73,7 @@ subroutine read_options(working_dir,
logical,intent(out) :: dBSE
logical,intent(out) :: dTDA
logical,intent(out) :: chem_pot_hf
double precision,intent(out) :: temperature
double precision,intent(out) :: sigma
@ -224,9 +225,13 @@ subroutine read_options(working_dir,
! Options for Hartree-Fock Bogoliubov
temperature = 0d0
sigma = 1d0
chem_pot_hf = .false.
read(1,*)
read(1,*) temperature,sigma
read(1,*) temperature,sigma,ans1
if(ans1 == 'T') chem_pot_hf = .true.
endif