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cleanup...ng

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This commit is contained in:
Niri Govind 2011-11-08 19:44:52 +00:00
parent e4e18c4588
commit a8d63080c6
8 changed files with 63 additions and 58 deletions
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3
src/nwdft/zora/calc_zora_EFGZ4_SO.F
View file

@ -73,8 +73,9 @@ c == calculate the hartree potential on a supplied list of points ==
amat_coul(k,1)=amat_coul(k,1)+amat_coul(k,2)
enddo
endif
c
c == calculate the total nuclear potential on the grid ==
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
call gridQpqPotential(zora_Qpq,xyz_EFGcoords,
& npts,qxyz,

2
src/nwdft/zora/calc_zora_EFGZ4_SR.F
View file

@ -64,7 +64,7 @@ c == calculate the hartree potential on a supplied list of points ==
enddo
endif
c == calculate the total nuclear potential on the grid ==
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
call gridQpqPotential(zora_Qpq,xyz_EFGcoords,
& npts,qxyz,

2
src/nwdft/zora/calc_zora_EPR.F
View file

@ -132,7 +132,7 @@ c == calculate the hartree potential on a supplied list of points ==
enddo
endif
c == calculate the total nuclear potential on the grid ==
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
do k = 1,npts
if (k.eq.closegridpts(k)) qwght(k) = 0.d0

79
src/nwdft/zora/calc_zora_HFine.F
View file

@ -92,10 +92,11 @@ c ------- for Gaussian Nuclear Model --- START
external get_ints_zora_hfine_slow,
& gridNMRPotential,get_Pnucl,
& gridNuclearPotential1,gridNuclearPotential2
clight_au2 = clight_au*clight_au
& gridNuclearPotentialFinite,
& gridNuclearPotentialFinite2
c
c == preliminaries ==
clight_au2 = clight_au*clight_au
do ipt = 1,npts
do i=1,ipol
amat_coul(ipt,i) = 0.d0
@ -107,6 +108,7 @@ c == preliminaries ==
amat_NMRnucl(i,ipt) = 0.d0
enddo
end do
c
c == calculate the hartree potential on a supplied list of points ==
tol = 1d-8
do i=1,ipol
@ -118,17 +120,19 @@ c == calculate the hartree potential on a supplied list of points ==
amat_coul(k,1)=amat_coul(k,1)+amat_coul(k,2)
enddo
endif
c
c == calculate the total nuclear potential on the grid ==
if (ofinite) then
c ------ Choosing Nuclear Model: erf(zetanuc^0.5 r_L)
call gridNuclearPotential1(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialFinite(geom,natoms,npts,qxyz,qwght,
& zetanuc_arr,
& closegridpts,amat_nucl)
& closegridpts,
& amat_nucl)
c ------ Choosing Nuclear Model: P(1/2,zetanuc r_L^2)
c call gridNuclearPotential2(geom,natoms,npts,qxyz,qwght,
c call gridNuclearPotentialFinite2(geom,natoms,npts,qxyz,qwght,
c & closegridpts,amat_nucl)
else ! default : point charge model for nuclei
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
endif
do k = 1,npts
@ -330,19 +334,18 @@ c +++++++++++++++++++++++++++++++++++++++
real threehalf
data threehalf /1.5/
logical ofinite,Knucl
c
external get_ints_zora_hfine_fast,
& gridNMRPotential,get_Pnucl1,
& gridNuclearPotential1,gridNuclearPotential2
c ------- for Gaussian Nuclear Model --- START
& gridNuclearPotentialFinite,
& gridNuclearPotentialFinite2
c
double precision zetanuc_arr(natoms),Pnucl
double precision zetanuc_slc
integer count_pt ! ONLY for checking get_Pnucl
c ------- for Gaussian Nuclear Model --- START
clight_au2 = clight_au*clight_au
c
c == preliminaries ==
clight_au2 = clight_au*clight_au
do ipt = 1,npts
do i=1,ipol
amat_coul(ipt,i) = 0.d0
@ -353,6 +356,7 @@ c == preliminaries ==
amat_NMRnucl(i,ipt) = 0.d0
enddo
end do
c
c == calculate the hartree potential on a supplied list of points ==
tol = 1d-8
do i=1,ipol
@ -364,26 +368,27 @@ c == calculate the hartree potential on a supplied list of points ==
amat_coul(k,1)=amat_coul(k,1)+amat_coul(k,2)
enddo
endif
c
c == calculate the total nuclear potential on the grid ==
if (ofinite) then
c if (ga_nodeid().eq.0)
c & write(*,*) 'BEF. gridNuclearPotential1 ...'
c
c ------ Choosing Nuclear Model: erf(zetanuc^0.5 r_L)
call gridNuclearPotential1(geom,natoms,npts,qxyz,qwght,
& zetanuc_arr,
& closegridpts,amat_nucl)
call gridNuclearPotentialFinite(geom,natoms,npts,qxyz,qwght,
& zetanuc_arr,
& closegridpts,amat_nucl)
c ------ Choosing Nuclear Model: P(1/2,zetanuc r_L^2)
c if (ga_nodeid().eq.0)
c & write(*,*) 'BEF. gridNuclearPotential2 ...'
c call gridNuclearPotential2(geom,natoms,npts,qxyz,qwght,
c call gridNuclearPotentialFinite2(geom,natoms,npts,qxyz,qwght,
c & closegridpts,amat_nucl)
else ! default : point charge model for nuclei
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
c
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
endif
c
do k = 1,npts
if (k.eq.closegridpts(k)) qwght(k) = 0.d0
end do
c
call gridNMRPotential(amat_NMRnucl, ! out: NMR potential
& xyz_NMRcoords,
& npts,qxyz,closegridpts)
@ -598,8 +603,8 @@ c [\vec{p} K x \vec{p}]_v v=1,2,3=x,y,z
logical ofinite,Knucl
double precision zetanuc_arr(natoms)
external get_ints_zora_hfine_F1ji,
& gridNuclearPotential1,
& gridNuclearPotential
& gridNuclearPotentialFinite,
& gridNuclearPotentialPoint
clight_au2 = clight_au*clight_au
c == preliminaries ==
do ipt = 1,npts
@ -622,20 +627,16 @@ c == calculate the hartree potential on a supplied list of points ==
endif
c == calculate the total nuclear potential on the grid ==
if (ofinite) then
if (ga_nodeid().eq.0)
& write(*,*) 'calc_NMRHFine_F1ij::',
& 'BEF. gridNuclearPotential1 ...'
c
c ------ Choosing Nuclear Model: erf(zetanuc^0.5 r_L)
call gridNuclearPotential1(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialFinite(geom,natoms,npts,qxyz,qwght,
& zetanuc_arr,
& closegridpts,amat_nucl)
c ------ Choosing Nuclear Model: P(1/2,zetanuc r_L^2)
c if (ga_nodeid().eq.0)
c & write(*,*) 'BEF. gridNuclearPotential2 ...'
c call gridNuclearPotential2(geom,natoms,npts,qxyz,qwght,
c call gridNuclearPotentialFinite2(geom,natoms,npts,qxyz,qwght,
c & closegridpts,amat_nucl)
else ! default : point charge model for nuclei
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
endif
do k = 1,npts
@ -853,17 +854,19 @@ c call gratio(threehalf,rtemp,gammap,gammaq,0)
zetanuc = three / ( two * (rtemp**2))
return
end
subroutine get_zetanuc_arr(
& geom, ! INPUT : handle for geometry
& natoms, ! INPUT : number of atoms
& zetanuc_arr) ! OUTPUT : zetanuc_arr
c
c Purpose: Evaluation of zetanuc arr
c to be used in evaluation of Incomplete
c Gamma Function [gratio(...)]
c rtemp = zetanuc*ac_prod ! dist*dist
c call gratio(threehalf,rtemp,gammap,gammaq,0)
c This routine is used in gridNuclearPotential()
c
subroutine get_zetanuc_arr(
& geom, ! INPUT : handle for geometry
& natoms, ! INPUT : number of atoms
& zetanuc_arr) ! OUTPUT : zetanuc_arr
c
implicit none
#include "errquit.fh"
#include "mafdecls.fh"

4
src/nwdft/zora/calc_zora_NMRCS_SR.F
View file

@ -160,7 +160,7 @@ c == calculate the hartree potential on a supplied list of points ==
enddo
endif
c == calculate the total nuclear potential on the grid ==
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
do k = 1,npts
if (k.eq.closegridpts(k)) qwght(k) = 0.d0
@ -376,7 +376,7 @@ c == calculate the hartree potential on a supplied list of points ==
enddo
endif
c == calculate the total nuclear potential on the grid ==
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
do k = 1,npts
if (k.eq.closegridpts(k)) qwght(k) = 0.d0

16
src/nwdft/zora/calc_zora_sf.F
View file

@ -41,14 +41,16 @@ c == calculate spin-free zora contribution ==
double precision fac1_arr(npts),fac2_arr(npts)
double precision ac_sf,ac_scl,prod
logical ofinite,Knucl
c
c ------- for Gaussian Nuclear Model --- START
double precision zetanuc_arr(natoms)
c ------- for Gaussian Nuclear Model --- START
external get_ints_zora_sf,gridNuclearPotential,
& gridNuclearPotential1,gridNuclearPotential2
clight_au2 = clight_au*clight_au
external get_ints_zora_sf,gridNuclearPotentialPoint,
& gridNuclearPotentialFinite,
& gridNuclearPotentialFinite2
c
c == preliminaries ==
clight_au2 = clight_au*clight_au
do ipt = 1,npts
do i=1,ipol
amat_coul(ipt,i) = 0.d0
@ -72,16 +74,14 @@ c
c == calculate the total nuclear potential on the grid ==
if (ofinite) then
c ------ Choosing Nuclear Model: erf(zetanuc^0.5 r_L)
call gridNuclearPotential1(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialFinite(geom,natoms,npts,qxyz,qwght,
& zetanuc_arr,
& closegridpts,amat_nucl)
c ------ Choosing Nuclear Model: P(1/2,zetanuc r_L^2)
c if (ga_nodeid().eq.0)
c & write(*,*) 'BEF. gridNuclearPotential2 -calc_Zsf_FA...'
c call gridNuclearPotential2(geom,natoms,npts,qxyz,qwght,
c call gridNuclearPotentialFinite2(geom,natoms,npts,qxyz,qwght,
c & closegridpts,amat_nucl)
else ! default : point charge model for nuclei
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
endif
do k = 1,npts

7
src/nwdft/zora/calc_zora_so.F
View file

@ -70,9 +70,10 @@ c == calculate the hartree potential on a supplied list of points ==
amat_coul(k,1)=amat_coul(k,1)+amat_coul(k,2)
enddo
endif
c == calculate the total nuclear potential on the grid ==
call gridNuclearPotential(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
c
c == calculate the total point nuclear potential on the grid ==
call gridNuclearPotentialPoint(geom,natoms,npts,qxyz,qwght,
& closegridpts,amat_nucl)
do k = 1,npts
if (k.eq.closegridpts(k)) qwght(k) = 0.d0
end do

8
src/nwdft/zora/gridNuclearPotential.F
View file

@ -1,6 +1,6 @@
c
c == Calculate the nuclear potential on the grid ==
subroutine gridNuclearPotential(geom,
c == Calculate the point nuclear potential on the grid ==
subroutine gridNuclearPotentialPoint(geom,
& natoms, ! IN : number of atoms
& nqpts, ! IN : number of grid points
& qxyz, ! IN : grid points
@ -48,7 +48,7 @@ c == distance from the grid points to the atom centers ==
end
c
c == Finite nucleus 1 ==
subroutine gridNuclearPotential1(
subroutine gridNuclearPotentialFinite(
& geom,
& natoms, ! IN : number of atoms
& nqpts, ! IN : number of grid points
@ -111,7 +111,7 @@ c == distance from the grid points to the atom centers ==
end
c
c == Finite nucleus 2 ==
subroutine gridNuclearPotential2(
subroutine gridNuclearPotentialFinite2(
& geom,
& natoms, ! IN : number of atoms
& nqpts, ! IN : number of grid points