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https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
rename n_diis in max_diis in read_options
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commit
53ac297aa0
@ -1,10 +1,10 @@
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subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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regMP, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, &
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TDA,singlet,triplet,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, &
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, &
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maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
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@ -17,7 +17,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: maxSCF_HF
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double precision,intent(out) :: thresh_HF
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logical,intent(out) :: DIIS_HF
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integer,intent(out) :: n_diis_HF
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integer,intent(out) :: max_diis_HF
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integer,intent(out) :: guess_type
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integer,intent(out) :: ortho_type
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logical,intent(out) :: mix
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@ -29,7 +29,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: maxSCF_CC
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double precision,intent(out) :: thresh_CC
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logical,intent(out) :: DIIS_CC
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integer,intent(out) :: n_diis_CC
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integer,intent(out) :: max_diis_CC
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logical,intent(out) :: TDA
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logical,intent(out) :: singlet
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@ -40,7 +40,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: maxSCF_GF
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double precision,intent(out) :: thresh_GF
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logical,intent(out) :: DIIS_GF
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integer,intent(out) :: n_diis_GF
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integer,intent(out) :: max_diis_GF
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logical,intent(out) :: linGF
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integer,intent(out) :: renormGF
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double precision,intent(out) :: eta_GF
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@ -49,7 +49,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: maxSCF_GW
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double precision,intent(out) :: thresh_GW
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logical,intent(out) :: DIIS_GW
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integer,intent(out) :: n_diis_GW
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integer,intent(out) :: max_diis_GW
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logical,intent(out) :: TDA_W
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logical,intent(out) :: linGW
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double precision,intent(out) :: eta_GW
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@ -58,7 +58,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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integer,intent(out) :: maxSCF_GT
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double precision,intent(out) :: thresh_GT
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logical,intent(out) :: DIIS_GT
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integer,intent(out) :: n_diis_GT
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integer,intent(out) :: max_diis_GT
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logical,intent(out) :: TDA_T
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logical,intent(out) :: linGT
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double precision,intent(out) :: eta_GT
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@ -87,7 +87,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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maxSCF_HF = 64
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thresh_HF = 1d-6
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DIIS_HF = .false.
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n_diis_HF = 5
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max_diis_HF = 5
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guess_type = 1
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ortho_type = 1
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mix = .false.
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@ -95,13 +95,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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dostab = .false.
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
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read(1,*) maxSCF_HF,thresh_HF,answer1,max_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
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if(answer1 == 'T') DIIS_HF = .true.
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if(answer2 == 'T') mix = .true.
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if(answer3 == 'T') dostab = .true.
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if(.not.DIIS_HF) n_diis_HF = 1
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if(.not.DIIS_HF) max_diis_HF = 1
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! Read MPn options
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@ -116,14 +116,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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maxSCF_CC = 64
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thresh_CC = 1d-5
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DIIS_CC = .false.
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n_diis_CC = 5
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max_diis_CC = 5
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read(1,*)
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read(1,*) maxSCF_CC,thresh_CC,answer1,n_diis_CC
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read(1,*) maxSCF_CC,thresh_CC,answer1,max_diis_CC
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if(answer1 == 'T') DIIS_CC = .true.
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if(.not.DIIS_CC) n_diis_CC = 1
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if(.not.DIIS_CC) max_diis_CC = 1
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! Read excited state options
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@ -147,61 +147,61 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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maxSCF_GF = 64
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thresh_GF = 1d-5
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DIIS_GF = .false.
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n_diis_GF = 5
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max_diis_GF = 5
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linGF = .false.
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eta_GF = 0d0
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renormGF = 0
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regGF = .false.
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read(1,*)
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read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF,answer3
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read(1,*) maxSCF_GF,thresh_GF,answer1,max_diis_GF,answer2,eta_GF,renormGF,answer3
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if(answer1 == 'T') DIIS_GF = .true.
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if(answer2 == 'T') linGF = .true.
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if(answer3 == 'T') regGF = .true.
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if(.not.DIIS_GF) n_diis_GF = 1
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if(.not.DIIS_GF) max_diis_GF = 1
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! Read GW options
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maxSCF_GW = 64
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thresh_GW = 1d-5
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DIIS_GW = .false.
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n_diis_GW = 5
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max_diis_GW = 5
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linGW = .false.
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eta_GW = 0d0
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regGW = .false.
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TDA_W = .false.
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read(1,*)
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read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
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read(1,*) maxSCF_GW,thresh_GW,answer1,max_diis_GW,answer2,eta_GW, &
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answer3,answer4
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if(answer1 == 'T') DIIS_GW = .true.
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if(answer2 == 'T') linGW = .true.
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if(answer3 == 'T') TDA_W = .true.
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if(answer4 == 'T') regGW = .true.
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if(.not.DIIS_GW) n_diis_GW = 1
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if(.not.DIIS_GW) max_diis_GW = 1
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! Read GT options
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maxSCF_GT = 64
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thresh_GT = 1d-5
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DIIS_GT = .false.
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n_diis_GT = 5
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max_diis_GT = 5
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linGT = .false.
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eta_GT = 0d0
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regGT = .false.
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TDA_T = .false.
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read(1,*)
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read(1,*) maxSCF_GT,thresh_GT,answer1,n_diis_GT,answer2,eta_GT, &
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read(1,*) maxSCF_GT,thresh_GT,answer1,max_diis_GT,answer2,eta_GT, &
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answer3,answer4
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if(answer1 == 'T') DIIS_GT = .true.
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if(answer2 == 'T') linGT = .true.
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if(answer3 == 'T') TDA_T = .true.
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if(answer4 == 'T') regGT = .true.
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if(.not.DIIS_GT) n_diis_GT = 1
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if(.not.DIIS_GT) max_diis_GT = 1
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! Options for adiabatic connection
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