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This commit is contained in:
Eric Bylaska 2022-10-27 18:44:20 -07:00
parent 0ce6d935d3
commit bcbb047642
1 changed files with 11 additions and 11 deletions
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22
src/nwpw/pspw/lib/psi/psi.F
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@ -902,7 +902,7 @@ c > dcpl_mb(psi1(1)),1)
maxerror = control_tole()
if (oprint) then
write(luout,*)
write(luout,*) "COVOs Mimimization"
write(luout,*) "COVOs Minimization"
write(luout,*) "------------------"
write(luout,'(A,I9)') "CI gradient algorithm = ",ci_algorithm
write(luout,'(A,I9)') "maxit_sweeps = ",maxit_sweeps
@ -1992,7 +1992,7 @@ c if (oprint) write(*,*) "Eion=",Eion
call coulomb_v(rho,vcc)
call Pack_c_unpack(0,vcc)
call D3dB_cr_fft3b(1,vcc)
call D3dB_c_Copy(1,vcc,vcee)
call D3dB_r_Copy(1,vcc,vcee)
call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
call pspw_potential_HFX(ispin,psie_r,hpsig_r)
call pspw_energy_HFX(ispin,psie_r,ehfx,phfx)
@ -2018,7 +2018,7 @@ c H2ge = coulomb_e(rho)
c call coulomb_v(rho,vcc)
c call Pack_c_unpack(0,vcc)
c call D3dB_cr_fft3b(1,vcc)
c call D3dB_c_Copy(1,vcc,vcge)
c call D3dB_r_Copy(1,vcc,vcge)
call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
call pspw_potential_HFX2_dnc(ispin,psig_r,psie_r,
@ -2272,7 +2272,7 @@ c > "Exchangegg=",ehfx
!*** generate HF energy and gradient of state psie ****
* *** generate <e|H|e> ***
call Pack_c_Copy(1,psilumo,psig)
call D3dB_c_Copy(1,psilumo_r,psig_r)
call D3dB_r_Copy(1,psilumo_r,psig_r)
* **** apply H1 operator ****
call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig)
@ -2321,7 +2321,7 @@ c > "Exchangeee=",ehfx
call coulomb_v(rho,vcc)
call Pack_c_unpack(0,vcc)
call D3dB_cr_fft3b(1,vcc)
call D3dB_c_Copy(1,vcc,vcee)
call D3dB_r_Copy(1,vcc,vcee)
call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
call pspw_potential_HFX(ispin,psig_r,hpsig_r)
call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
@ -2334,9 +2334,9 @@ c > "Exchangeee=",ehfx
end if
call Pack_c_Copy(1,psihomo,psig)
call D3dB_c_Copy(1,psihomo_r,psig_r)
call D3dB_r_Copy(1,psihomo_r,psig_r)
call Pack_c_Copy(1,psilumo,psie)
call D3dB_c_Copy(1,psilumo_r,psie_r)
call D3dB_r_Copy(1,psilumo_r,psie_r)
* *** generate <e|H|g> ***
@ -2362,7 +2362,7 @@ c H2ge = coulomb_e(rho)
c call coulomb_v(rho,vcc)
c call Pack_c_unpack(0,vcc)
c call D3dB_cr_fft3b(1,vcc)
c call D3dB_c_Copy(1,vcc,vcge)
c call D3dB_r_Copy(1,vcc,vcge)
call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
call pspw_potential_HFX2_dnc(ispin,psig_r,psie_r,
> hpsig_r,hpsie_r,
@ -3132,7 +3132,7 @@ c oprint = .true.
Heg = Hge
call Pack_c_Copy(1,psilumo,psig)
call D3dB_c_Copy(1,psilumo_r,psig_r)
call D3dB_r_Copy(1,psilumo_r,psig_r)
* *** generate <e|H|e> ***
call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsie)
@ -3231,9 +3231,9 @@ c oprint = .true.
end if
call Pack_c_Copy(1,psihomo,psig)
call D3dB_c_Copy(1,psihomo_r,psig_r)
call D3dB_r_Copy(1,psihomo_r,psig_r)
call Pack_c_Copy(1,psilumo,psie)
call D3dB_c_Copy(1,psilumo_r,psie_r)
call D3dB_r_Copy(1,psilumo_r,psie_r)
if (oprint) write(*,*) "H1gg=",H1gg," H1ge=",H1ge," H1gm=",H1gm
if (oprint) write(*,*) "H1eg=",H1eg," H1ee=",H1ee," H1em=",H1em