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Eric Bylaska 2022-11-25 15:44:27 -08:00
parent 00bcb94896
commit c97b413d81
1 changed files with 57 additions and 2 deletions
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59
src/nwpw/pspw/lib/psi/psi.F
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@ -1889,6 +1889,8 @@ c end
#include "stdio.fh"
* **** local variables ****
integer MASTER,taskid
parameter (MASTER=0)
logical oprint
integer neq1(2),i,q,ms,n1q(2),n2q(2)
integer nx,ny,nz,n2ft3d
@ -1933,8 +1935,13 @@ c end
* **** ion-ion part ****
if (control_version().eq.3) Eion = ewald_e() !**** get ewald energy ****
if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
if (taskid.eq.MASTER) then
open(unit=103,file="ion_ion.dat")
write(103,*) Eion
close(103)
end if
c if (oprint) write(*,*) "Eion=",Eion
write(*,*) "Eion=",Eion
c write(*,*) "Eion=",Eion
* ***************************
* **** one-electron part ****
@ -2150,6 +2157,8 @@ c call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
common / CI_Hgg_common / Hgg
* **** local variables ****
integer MASTER,taskid
parameter (MASTER=0)
logical oprint
integer neq1(2),i,q,ms,n1q(2),n2q(2)
integer nx,ny,nz,n2ft3d
@ -2169,6 +2178,7 @@ c call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
external coulomb_e,ewald_e,ion_ion_e
!write(*,*) "ENTER 2x2 ne GRADIENT"
call Parallel_taskid(taskid)
oprint = .false.
c oprint = .true.
@ -2201,6 +2211,12 @@ c oprint = .true.
if (control_version().eq.3) Eion = ewald_e() !**** get ewald energy ****
if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
if (oprint) write(*,*) "Eion=",Eion
if (taskid.eq.MASTER) then
open(unit=103,file="ion_ion.dat")
write(103,*) Eion
close(103)
end if
!write(*,*) "Eion=",Eion
@ -2564,6 +2580,11 @@ c end if
if (control_version().eq.3) Eion = ewald_e() !**** get ewald energy ****
if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
if (oprint) write(*,*) "Eion=",Eion
if (taskid.eq.MASTER) then
open(unit=103,file="ion_ion.dat")
write(103,*) Eion
close(103)
end if
!*** calculate Sgg, Sge, See ***
call Pack_cc_dot(1,psig,psig,Sgg)
@ -2973,6 +2994,8 @@ c real*8 Hgg
c common / CI_Hgg_common / Hgg
* **** local variables ****
integer MASTER,taskid
parameter (MASTER=0)
logical oprint
integer neq1(2),i,q,ms,n1q(2),n2q(2)
integer nx,ny,nz,n2ft3d
@ -3017,6 +3040,11 @@ c oprint = .true.
if (control_version().eq.3) Eion = ewald_e() !**** get ewald energy ****
if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
if (oprint) write(*,*) "Eion=",Eion
if (taskid.eq.MASTER) then
open(unit=103,file="ion_ion.dat")
write(103,*) Eion
close(103)
end if
!*** calculate Sgg, Sge, See ***
Sgg = 1.0d0
@ -11908,6 +11936,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
logical oprint,value
integer icount,iicount,version
integer jcount,jjcount
integer i,j,k,l,ij,kl
integer nall,nnall,n4all,nx,ny,nz
integer psiij
@ -12005,6 +12034,18 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
end do
end do
write(luout,*) "end_one_electron_integrals"
open(unit=101,file="one_electron_integrals.dat")
write(101,'(3I5)') ne(1),ne_excited(1),icount
icount = 0
do i=1,nall
do j=i,nall
write(101,'(I5,I5,F21.10)')
> j,i,dbl_mb(h1_integrals(1)+icount)
icount = icount + 1
end do
end do
close(101)
end if
!*** generate 2e integrals ***
@ -12124,7 +12165,21 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
end do
write(luout,*) "end_two_electron_integrals"
write(luout,*)
open(unit=102,file="two_electron_integrals.dat")
write(102,'(2I5,I10)') ne(1),ne_excited(1),iicount
iicount = 0
do ij=1,nnall
i = int_mb(ipackm(1)+ij-1)
j = int_mb(jpackm(1)+ij-1)
do kl=ij,nnall
k = int_mb(ipackm(1)+kl-1)
l = int_mb(jpackm(1)+kl-1)
write(102,'(I5,I5,I5,I5,F20.10)')
> j,i,l,k,dbl_mb(h2_integrals(1)+iicount)
iicount = iicount + 1
end do
end do
close(102)
end if
* **** deallocate memory from heap ****