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followup of https://github.com/nwchemgit/nwchem/issues/776. Separation of SMD specific parameters
This commit is contained in:
edoapra
parent
b8a3c97789
commit
1ee94b2d2b
3 changed files with 92 additions and 62 deletions
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@ -168,7 +168,7 @@ c --------------------------
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> nmap*16*ma_sizeof(mt_byte,1,mt_byte),0)
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call ga_sync()
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if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad))
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if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1)))
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$ call errquit('cosmo_initialize: rtdb put crad ',914,
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& rtdb_err)
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c
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@ -252,7 +252,8 @@ c
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& errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR)
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c
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do_cosmo_model = DO_COSMO_YK
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dielec =78.4d+00 ! default water dielectric
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if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
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D dielec =78.4d+00 ! default water dielectric
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cosmo_screen = COSMO_SCREEN_ST
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cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
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minbem =2
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@ -273,32 +274,32 @@ c MN solvation models -->
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c
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c reset some defaults if do_cosmo_smd is true
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c
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do_cosmo_smd = .false.
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sola = -1.d0
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solb = -1.d0
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solc = -1.d0
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solg = -1.d0
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solh = -1.d0
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soln = -1.d0
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if (dielec.eq.78.4d+00) then
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solvname_short = 'h2o'
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solvname_long = 'water'
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sola = 0.82d0
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solb = 0.35d0
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solc = 0.d0
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solg = 103.62d0
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solh = 0.d0
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soln = 1.333d0
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dielecinf = soln*soln ! n**2 (refractive index squarred)
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end if
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status =
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$ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)
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c
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if(.not. rtdb_get(rtdb,
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O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd))
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D do_cosmo_smd=.false.
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if (do_cosmo_smd) then
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minbem =3
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maxbem =4
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ificos =0
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end if
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minbem =3
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maxbem =4
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ificos =0
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if (dielec.eq.78.4d+00) then
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solvname_short = 'h2o'
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solvname_long = 'water'
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sola = 0.82d0
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solb = 0.35d0
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solc = 0.d0
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solg = 103.62d0
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solh = 0.d0
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soln = 1.333d0
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dielecinf = soln*soln ! n**2 (refractive index squared)
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else
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sola = -1.d0
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solb = -1.d0
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solc = -1.d0
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solg = -1.d0
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solh = -1.d0
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soln = -1.d0
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end if
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endif
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c
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status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo)
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status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)
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@ -320,7 +321,10 @@ c
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status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta)
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status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas)
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status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol)
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status = rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)
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if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short))
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c solvname_short='unkn'
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if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long))
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$ solvname_long='unknown'
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status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb)
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status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci)
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status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson)
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@ -341,37 +345,50 @@ c
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c if set by the user
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c
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status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
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status = status.and.
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S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
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if(.not.status) then
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if(odbug.and.me.eq.0)
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& write(luout,*) "calling solv_data"
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if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
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& dielec,dielecinf, ! slow and fast components
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& sola,solb,solc,solg,solh,soln,icds)) then
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call errquit('solv_data failure',0,0)
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if(do_cosmo_smd) then
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status = status.or.
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S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
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status = status.or.
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S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
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status = status.or.
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S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
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status = status.or.
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S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
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status = status.or.
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S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
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status = status.or.
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S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
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status = status.or.
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S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
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#if 1
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if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then
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status=.true.
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endif
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#endif
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endif
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c status = status.or.
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c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
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if (solvname_short.eq.'unkn') then
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solvname_long='unknown'
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else
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if(.not.status) then
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if(odbug.and.me.eq.0)
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& write(luout,*) "calling solv_data for solv:",
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S solvname_short,'@',solvname_long,'@'
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if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
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& dielec,dielecinf, ! slow and fast components
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& sola,solb,solc,solg,solh,soln,icds)) then
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call errquit('solv_data failure',0,0)
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endif
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endif
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endif
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c
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c set sola,solb,solc,solg,solh,soln,icds parameters (either from
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c solv_data or user-defined)
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c
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if (.not. rtdb_put(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
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$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
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$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
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if(do_cosmo_smd) then
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if (.not. rtdb_put(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf))
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$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
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if (.not. rtdb_put(rtdb,'cosmo:sola',mt_dbl,1,sola))
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@ -387,7 +404,10 @@ c
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if (.not. rtdb_put(rtdb,'cosmo:soln',mt_dbl,1,soln))
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$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
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if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds))
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$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
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$ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR)
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if (.not.rtdb_cput(rtdb,'cosmo:solvname_long',1,solvname_long))
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$ call errquit('cosmo_initialize:rtdb_cput failed',0, RTDB_ERR)
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endif
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c
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if (me.eq.0) then
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c write(luout,'(A)') " after solv_data"
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@ -401,8 +421,8 @@ c write(luout,'(A)') " after solv_data"
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if (dielecinf.lt.zero) call errquit
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$ ('cosmo_initialize: illegal/undefined value for dielecinf',0,0)
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write(luout,'(A,F8.4)') " dielec: ",dielec
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write(luout,'(A,F8.4)') " dielecinf: ",dielecinf
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if (do_cosmo_smd) then
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write(luout,'(A,F8.4)') " dielecinf: ",dielecinf
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if (icds.eq.1) then
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write(luout,'(A)') " aqueous SMD model solvent descriptors"
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write(luout,'(A,F8.4)') " dielec: ",dielec
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@ -433,7 +453,7 @@ c write(luout,'(A)') " after solv_data"
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T then
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icds = 2
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else
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write(luout,'(A,I1)') " icds: ",icds
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write(luout,'(a,i1)') " icds: ",icds
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call errquit
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$ ('cosmo_initialize: illegal value for icds',0,0)
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endif
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@ -593,13 +593,19 @@ c
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c
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oprint_energies = util_print("cosmo_energies",print_never)
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oprint_energies = oprint_energies.and.(ga_nodeid().eq.0)
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c
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wgsrf_cosmo_vem = zero
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wstar_cosmo_vem = zero
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tolw = 0.00001d0
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iter_cosmo_vem = 0
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dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one)
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dvem2=(dielec-dielecinf)/dielecinf/(dielec-one)
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if(dielecinf.ne.0d0) then
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dvem1=(dielecinf-1d0)*dielec/dielecinf/(dielec-1d0)
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dvem2=(dielec-dielecinf)/dielecinf/(dielec-1d0)
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else
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dvem1=0d0
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dvem2=0d0
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endif
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c
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if (.not. rtdb_get
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$ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
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@ -1263,8 +1269,10 @@ c calculated in tddft_grad_compute_g.F.
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c
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c calculate noneq charges from current ES charges and saved GS charges
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c
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if (do_cosmo_vem.eq.2) dvem1=one
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if (do_cosmo_vem.eq.2) dvem2=zero
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if (do_cosmo_vem.eq.2) then
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dvem1=1d0
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dvem2=0d0
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endif
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espolgsrf = zero
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espolin = zero
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espoldyn = zero
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@ -17,8 +17,12 @@ c
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c
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c get the solvent data
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c
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write(6,*)' SSSSSSSSSSSSSSS'
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if (solvname_short.eq.'h2o') solvname_long='water' ! default
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if (solvname_short.eq.'unkn') then
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solvname_long='unknown' ! default
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solv_data=.false.
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return
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endif
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eps=0d0
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epsinf=0d0
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call DATSOLMN(solvname_short,solvname_long,
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@ -36,8 +40,6 @@ c
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if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water')
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& icds = 2
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c
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write(6,*) ' icds ',icds
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write(6,*) solvname_short, solvname_long
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return
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end
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c
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