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rename n_diis in max_diis in read_options

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This commit is contained in:
Pierre-Francois Loos 2023-07-23 22:05:38 +02:00
parent 4de7d1882d
commit 53ac297aa0
1 changed files with 25 additions and 25 deletions
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50
src/QuAcK/read_options.f90
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@ -1,10 +1,10 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, & subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
regMP, & regMP, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, & TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, & maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA) dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
@ -17,7 +17,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: maxSCF_HF integer,intent(out) :: maxSCF_HF
double precision,intent(out) :: thresh_HF double precision,intent(out) :: thresh_HF
logical,intent(out) :: DIIS_HF logical,intent(out) :: DIIS_HF
integer,intent(out) :: n_diis_HF integer,intent(out) :: max_diis_HF
integer,intent(out) :: guess_type integer,intent(out) :: guess_type
integer,intent(out) :: ortho_type integer,intent(out) :: ortho_type
logical,intent(out) :: mix logical,intent(out) :: mix
@ -29,7 +29,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: maxSCF_CC integer,intent(out) :: maxSCF_CC
double precision,intent(out) :: thresh_CC double precision,intent(out) :: thresh_CC
logical,intent(out) :: DIIS_CC logical,intent(out) :: DIIS_CC
integer,intent(out) :: n_diis_CC integer,intent(out) :: max_diis_CC
logical,intent(out) :: TDA logical,intent(out) :: TDA
logical,intent(out) :: singlet logical,intent(out) :: singlet
@ -40,7 +40,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: maxSCF_GF integer,intent(out) :: maxSCF_GF
double precision,intent(out) :: thresh_GF double precision,intent(out) :: thresh_GF
logical,intent(out) :: DIIS_GF logical,intent(out) :: DIIS_GF
integer,intent(out) :: n_diis_GF integer,intent(out) :: max_diis_GF
logical,intent(out) :: linGF logical,intent(out) :: linGF
integer,intent(out) :: renormGF integer,intent(out) :: renormGF
double precision,intent(out) :: eta_GF double precision,intent(out) :: eta_GF
@ -49,7 +49,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: maxSCF_GW integer,intent(out) :: maxSCF_GW
double precision,intent(out) :: thresh_GW double precision,intent(out) :: thresh_GW
logical,intent(out) :: DIIS_GW logical,intent(out) :: DIIS_GW
integer,intent(out) :: n_diis_GW integer,intent(out) :: max_diis_GW
logical,intent(out) :: TDA_W logical,intent(out) :: TDA_W
logical,intent(out) :: linGW logical,intent(out) :: linGW
double precision,intent(out) :: eta_GW double precision,intent(out) :: eta_GW
@ -58,7 +58,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
integer,intent(out) :: maxSCF_GT integer,intent(out) :: maxSCF_GT
double precision,intent(out) :: thresh_GT double precision,intent(out) :: thresh_GT
logical,intent(out) :: DIIS_GT logical,intent(out) :: DIIS_GT
integer,intent(out) :: n_diis_GT integer,intent(out) :: max_diis_GT
logical,intent(out) :: TDA_T logical,intent(out) :: TDA_T
logical,intent(out) :: linGT logical,intent(out) :: linGT
double precision,intent(out) :: eta_GT double precision,intent(out) :: eta_GT
@ -87,7 +87,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
maxSCF_HF = 64 maxSCF_HF = 64
thresh_HF = 1d-6 thresh_HF = 1d-6
DIIS_HF = .false. DIIS_HF = .false.
n_diis_HF = 5 max_diis_HF = 5
guess_type = 1 guess_type = 1
ortho_type = 1 ortho_type = 1
mix = .false. mix = .false.
@ -95,13 +95,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
dostab = .false. dostab = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3 read(1,*) maxSCF_HF,thresh_HF,answer1,max_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
if(answer1 == 'T') DIIS_HF = .true. if(answer1 == 'T') DIIS_HF = .true.
if(answer2 == 'T') mix = .true. if(answer2 == 'T') mix = .true.
if(answer3 == 'T') dostab = .true. if(answer3 == 'T') dostab = .true.
if(.not.DIIS_HF) n_diis_HF = 1 if(.not.DIIS_HF) max_diis_HF = 1
! Read MPn options ! Read MPn options
@ -116,14 +116,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
maxSCF_CC = 64 maxSCF_CC = 64
thresh_CC = 1d-5 thresh_CC = 1d-5
DIIS_CC = .false. DIIS_CC = .false.
n_diis_CC = 5 max_diis_CC = 5
read(1,*) read(1,*)
read(1,*) maxSCF_CC,thresh_CC,answer1,n_diis_CC read(1,*) maxSCF_CC,thresh_CC,answer1,max_diis_CC
if(answer1 == 'T') DIIS_CC = .true. if(answer1 == 'T') DIIS_CC = .true.
if(.not.DIIS_CC) n_diis_CC = 1 if(.not.DIIS_CC) max_diis_CC = 1
! Read excited state options ! Read excited state options
@ -147,61 +147,61 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
maxSCF_GF = 64 maxSCF_GF = 64
thresh_GF = 1d-5 thresh_GF = 1d-5
DIIS_GF = .false. DIIS_GF = .false.
n_diis_GF = 5 max_diis_GF = 5
linGF = .false. linGF = .false.
eta_GF = 0d0 eta_GF = 0d0
renormGF = 0 renormGF = 0
regGF = .false. regGF = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF,answer3 read(1,*) maxSCF_GF,thresh_GF,answer1,max_diis_GF,answer2,eta_GF,renormGF,answer3
if(answer1 == 'T') DIIS_GF = .true. if(answer1 == 'T') DIIS_GF = .true.
if(answer2 == 'T') linGF = .true. if(answer2 == 'T') linGF = .true.
if(answer3 == 'T') regGF = .true. if(answer3 == 'T') regGF = .true.
if(.not.DIIS_GF) n_diis_GF = 1 if(.not.DIIS_GF) max_diis_GF = 1
! Read GW options ! Read GW options
maxSCF_GW = 64 maxSCF_GW = 64
thresh_GW = 1d-5 thresh_GW = 1d-5
DIIS_GW = .false. DIIS_GW = .false.
n_diis_GW = 5 max_diis_GW = 5
linGW = .false. linGW = .false.
eta_GW = 0d0 eta_GW = 0d0
regGW = .false. regGW = .false.
TDA_W = .false. TDA_W = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, & read(1,*) maxSCF_GW,thresh_GW,answer1,max_diis_GW,answer2,eta_GW, &
answer3,answer4 answer3,answer4
if(answer1 == 'T') DIIS_GW = .true. if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') linGW = .true. if(answer2 == 'T') linGW = .true.
if(answer3 == 'T') TDA_W = .true. if(answer3 == 'T') TDA_W = .true.
if(answer4 == 'T') regGW = .true. if(answer4 == 'T') regGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1 if(.not.DIIS_GW) max_diis_GW = 1
! Read GT options ! Read GT options
maxSCF_GT = 64 maxSCF_GT = 64
thresh_GT = 1d-5 thresh_GT = 1d-5
DIIS_GT = .false. DIIS_GT = .false.
n_diis_GT = 5 max_diis_GT = 5
linGT = .false. linGT = .false.
eta_GT = 0d0 eta_GT = 0d0
regGT = .false. regGT = .false.
TDA_T = .false. TDA_T = .false.
read(1,*) read(1,*)
read(1,*) maxSCF_GT,thresh_GT,answer1,n_diis_GT,answer2,eta_GT, & read(1,*) maxSCF_GT,thresh_GT,answer1,max_diis_GT,answer2,eta_GT, &
answer3,answer4 answer3,answer4
if(answer1 == 'T') DIIS_GT = .true. if(answer1 == 'T') DIIS_GT = .true.
if(answer2 == 'T') linGT = .true. if(answer2 == 'T') linGT = .true.
if(answer3 == 'T') TDA_T = .true. if(answer3 == 'T') TDA_T = .true.
if(answer4 == 'T') regGT = .true. if(answer4 == 'T') regGT = .true.
if(.not.DIIS_GT) n_diis_GT = 1 if(.not.DIIS_GT) max_diis_GT = 1
! Options for adiabatic connection ! Options for adiabatic connection