diff --git a/src/QuAcK/read_options.f90 b/src/QuAcK/read_options.f90 index 5cf924d..5bf71ab 100644 --- a/src/QuAcK/read_options.f90 +++ b/src/QuAcK/read_options.f90 @@ -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, & - 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, & - maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & - maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, & - maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & + maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, & + maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, & + maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,linGT,eta_GT,regGT,TDA_T, & doACFDT,exchange_kernel,doXBS, & 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 double precision,intent(out) :: thresh_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) :: ortho_type 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 double precision,intent(out) :: thresh_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) :: 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 double precision,intent(out) :: thresh_GF logical,intent(out) :: DIIS_GF - integer,intent(out) :: n_diis_GF + integer,intent(out) :: max_diis_GF logical,intent(out) :: linGF integer,intent(out) :: renormGF 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 double precision,intent(out) :: thresh_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) :: linGW 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 double precision,intent(out) :: thresh_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) :: linGT 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 thresh_HF = 1d-6 DIIS_HF = .false. - n_diis_HF = 5 + max_diis_HF = 5 guess_type = 1 ortho_type = 1 mix = .false. @@ -95,13 +95,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t dostab = .false. 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(answer2 == 'T') mix = .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 @@ -116,14 +116,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t maxSCF_CC = 64 thresh_CC = 1d-5 DIIS_CC = .false. - n_diis_CC = 5 + max_diis_CC = 5 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(.not.DIIS_CC) n_diis_CC = 1 + if(.not.DIIS_CC) max_diis_CC = 1 ! 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 thresh_GF = 1d-5 DIIS_GF = .false. - n_diis_GF = 5 + max_diis_GF = 5 linGF = .false. eta_GF = 0d0 renormGF = 0 regGF = .false. 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(answer2 == 'T') linGF = .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 maxSCF_GW = 64 thresh_GW = 1d-5 DIIS_GW = .false. - n_diis_GW = 5 + max_diis_GW = 5 linGW = .false. eta_GW = 0d0 regGW = .false. TDA_W = .false. 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 if(answer1 == 'T') DIIS_GW = .true. if(answer2 == 'T') linGW = .true. if(answer3 == 'T') TDA_W = .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 maxSCF_GT = 64 thresh_GT = 1d-5 DIIS_GT = .false. - n_diis_GT = 5 + max_diis_GT = 5 linGT = .false. eta_GT = 0d0 regGT = .false. TDA_T = .false. 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 if(answer1 == 'T') DIIS_GT = .true. if(answer2 == 'T') linGT = .true. if(answer3 == 'T') TDA_T = .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