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This commit is contained in:
Eric Bylaska 2023-02-01 17:35:12 -08:00
parent 15dd16ed54
commit ef6bacb5c7
1 changed files with 38 additions and 8 deletions
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46
src/nwpw/pspw/lib/psi/psi.F
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@ -1901,12 +1901,14 @@ c end
real*8 Hgg,Hge,Hee
real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda,sum1
real*8 ehfx,phfx,Eion
character*50 filename
character*255 full_filename
* **** external functions ****
integer control_version
external control_version
real*8 coulomb_e,ewald_e,ion_ion_e
external coulomb_e,ewald_e,ion_ion_e
* **** external functions ****
real*8 lattice_omega
external lattice_omega
@ -1937,7 +1939,10 @@ c end
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")
filename = "ion_ion.dat"
call util_file_name_noprefix(filename,.false.,.false.,
> full_filename)
open(unit=103,file=full_filename,form="formatted")
write(103,*) Eion
close(103)
end if
@ -2169,6 +2174,8 @@ c call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
real*8 Hge,Hee
real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda,sum1
real*8 ehfx,phfx,Eion
character*50 filename
character*255 full_filename
* **** external functions ****
real*8 lattice_omega
@ -2213,7 +2220,10 @@ c oprint = .true.
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")
filename = "ion_ion.dat"
call util_file_name_noprefix(filename,.false.,.false.,
> full_filename)
open(unit=103,file=full_filename,form="formatted")
write(103,*) Eion
close(103)
end if
@ -2545,6 +2555,8 @@ c
real*8 Hci(3,3),Eci(3),wkopt(1),work(999)
!real*8 Hci(2,2),Eci(2),wkopt(1),work(999)
integer lwork,INFO
character*50 filename
character*255 full_filename
* **** external functions ****
real*8 lattice_omega
@ -2582,7 +2594,10 @@ c end if
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")
filename = "ion_ion.dat"
call util_file_name_noprefix(filename,.false.,.false.,
> full_filename)
open(unit=103,file=full_filename,form="formatted")
write(103,*) Eion
close(103)
end if
@ -3008,6 +3023,8 @@ c common / CI_Hgg_common / Hgg
real*8 ehfx,phfx,Eion
real*8 Hci(3,3),Eci(3),wkopt(1),work(999)
integer lwork,INFO
character*50 filename
character*255 full_filename
* **** external functions ****
real*8 lattice_omega
@ -3042,7 +3059,10 @@ c oprint = .true.
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")
filename = "ion_ion.dat"
call util_file_name_noprefix(filename,.false.,.false.,
> full_filename)
open(unit=103,file=full_filename,form="formatted")
write(103,*) Eion
close(103)
end if
@ -11951,6 +11971,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
integer h1_integrals(2),h2_integrals(2)
integer vij(2),dnij(2),orbi(2),orbj(2),vhij(2)
real*8 e1,e2,e2h,scal1,scal2,dv
character*50 filename
character*255 full_filename
* **** external functions ****
integer control_version
@ -12030,6 +12052,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
end do
call Parallel_Vector_SumAll(nnall,dbl_mb(h1_integrals(1)))
if (oprint) then
write(luout,*) "begin_one_electron_integrals"
icount = 0
@ -12042,7 +12065,10 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
end do
write(luout,*) "end_one_electron_integrals"
open(unit=101,file="one_electron_integrals.dat")
filename = "one_electron_integrals.dat"
call util_file_name_noprefix(filename,.false.,.false.,
> full_filename)
open(unit=101,file=full_filename,form="formatted")
write(101,'(3I5)') ne(1),ne_excited(1),icount
icount = 0
do i=1,nall
@ -12172,7 +12198,11 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
end do
write(luout,*) "end_two_electron_integrals"
write(luout,*)
open(unit=102,file="two_electron_integrals.dat")
filename = "two_electron_integrals.dat"
call util_file_name_noprefix(filename,.false.,.false.,
> full_filename)
open(unit=102,file=full_filename,form="formatted")
write(102,'(2I5,I10)') ne(1),ne_excited(1),iicount
iicount = 0
do ij=1,nnall