From bcbb0476428a37dd299aa9106e169945ab81f8d6 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Thu, 27 Oct 2022 18:44:20 -0700 Subject: [PATCH] ...EJB --- src/nwpw/pspw/lib/psi/psi.F | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/src/nwpw/pspw/lib/psi/psi.F b/src/nwpw/pspw/lib/psi/psi.F index 26c02597fe..4c50b984d6 100644 --- a/src/nwpw/pspw/lib/psi/psi.F +++ b/src/nwpw/pspw/lib/psi/psi.F @@ -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 *** 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 *** @@ -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 *** 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