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230 lines
7.1 KiB
Fortran
230 lines
7.1 KiB
Fortran
subroutine hpsi(coord,psid,psij,energy,ipass,ifr)
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c Written by Cyrus Umrigar, modified by Claudia Filippi and A. Scemama
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c modified by Claudio Amovilli and Franca Floris for PCM and QM-MMPOl
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implicit real*8(a-h,o-z)
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include 'vmc.h'
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include 'pseudo.h'
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include 'force.h'
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include 'pcm.h'
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include 'mmpol.h'
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include 'efield.h'
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include 'optjas.h'
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include 'mstates.h'
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c Calculates energy
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common /const/ pi,hb,etrial,delta,deltai,fbias,nelec,imetro,ipr
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common /contr2/ ijas,icusp,icusp2,isc,ianalyt_lap
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&,ifock,i3body,irewgt,iaver,istrch
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common /elec/ nup,ndn
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common /coefs/ coef(MBASIS,MORB,MWF),nbasis,norb
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common /dets/ cdet(MDET,MSTATES,MWF),ndet
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common /csfs/ ccsf(MDET,MSTATES,MWF),cxdet(MDET*MDETCSFX)
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&,icxdet(MDET*MDETCSFX),iadet(MDET),ibdet(MDET),ncsf,nstates
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common /optwf_contrl/ ioptjas,ioptorb,ioptci,nparm
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common /wfsec/ iwftype(MFORCE),iwf,nwftype
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common /distance/ rshift(3,MELEC,MCENT),rvec_en(3,MELEC,MCENT)
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&,r_en(MELEC,MCENT),rvec_ee(3,MMAT_DIM2),r_ee(MMAT_DIM2)
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common /slater/ slmui(MMAT_DIM),slmdi(MMAT_DIM)
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&,fpu(3,MMAT_DIM),fpd(3,MMAT_DIM)
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&,fppu(MMAT_DIM),fppd(MMAT_DIM)
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&,ddx(3,MELEC),d2dx2(MELEC)
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common /multislater/ detu(MDET),detd(MDET)
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common /jaso/ fso(MELEC,MELEC),fijo(3,MELEC,MELEC)
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&,d2ijo(MELEC,MELEC),d2o,fsumo,fjo(3,MELEC)
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common /pseudo/ vps(MELEC,MCENT,MPS_L),vpso(MELEC,MCENT,MPS_L,MFORCE)
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&,lpot(MCTYPE),nloc
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common /casula/ t_vpsp(MCENT,MPS_QUAD,MELEC),icasula,i_vpsp
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common /pcm_hpsi/ pepcms,pepcmv,qopcm,enfpcm(MCHS)
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common /mmpol_hpsi/ peQMdp,peQMq,eek_pol(3,MCHMM)
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common /velocity_jastrow/vj(3,MELEC),vjn(3,MELEC)
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common /multidet/ kref,numrep_det(MDET,2),irepcol_det(MELEC,MDET,2),ireporb_det(MELEC,MDET,2)
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& ,iwundet(MDET,2),iactv(2),ivirt(2)
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common /Bloc/ b(MORB,MELEC),xmatu(MELEC**2),xmatd(MELEC**2)
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& ,tildem(MELEC,MORB,2)
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common /ycompact/ ymat(MORB,MELEC,2,MSTATES),dymat(MORB,MELEC,2,MSTATES)
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common /force_analy/ iforce_analy
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! ====RLPB for debug===
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common /config/ xold(3, MELEC), xnew(3, MELEC), vold(3, MELEC)
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dimension ran(3, MELEC)
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! =====================
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dimension coord(3,*),psid(*),energy(*)
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dimension denergy(MSTATES),eloc_det(MDET,2),vpsp_det(2),dvpsp_dj(MPARMJ)
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iwf=iwftype(ifr)
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c pe_ee computed in distances (called from distances if iperiodic != 0)
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c pe_en(loc) computed in distances if nloc=0 or called from distances if iperiodic!=0
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c pe_en(loc) computed in nonloc_pot if nloc!=0 and iperiodic=0
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c pe_en(nonloc) computed in nonloc_pot if nloc !=0
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c distances needed for Jastrow, determinants, and potential energy
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call distances(0,coord)
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c local potential contributions
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call pot_local(pe_local)
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c external potential on a grid (e.g. MM from CPMD)
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call p2gtid('qmmm:iqmmm',iqmmm,0,1)
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if(iqmmm.eq.1) then
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ext_pot=0
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call qmmm_extpot_ene(coord,nelec,ext_pot)
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pe_local=pe_local+ext_pot
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endif
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c external charges
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if(iefield.eq.1) then
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ext_pot=0
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call efield_extpot_ene(coord,nelec,ext_pot)
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pe_local=pe_local+ext_pot
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endif
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c PCM polarization charges
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if(ipcm.gt.1) then
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pepcms=0
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pepcmv=0
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call pcm_extpot_ene(coord,nelec,pepcms,pepcmv)
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pepcm=pepcms+pepcmv
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pe_local=pe_local+pepcm
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endif
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c QM-MMPOL (charges+induced dipoles)
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if(immpol.gt.1) then
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peQMdp=0
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peQMq=0
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call mmpol_extpot_ene(coord,nelec,peQMdp,peQMq)
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peQM=peQMdp+peQMq
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pe_local=pe_local+peQM
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endif
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if(ipr.ge.3) write(6,'(''pe_loc before nonloc_pot'',9f12.5)') pe_local
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c get contribution from jastrow (also compute derivatives wrt parameters and nuclei)
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if(ianalyt_lap.eq.1) then
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! BEGIN DEBUG JASTROW RLPB
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! Here we are messing up with the xold variable in common block!
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! We compare the output of both procedures
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!call random_seed()
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!do i = 1, 10
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! call random_number(ran)
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! xold = ran
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! call distances(0, xold)
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! call jastrow(xold,vj,d2j,psij,ifr)
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! call irp_full_jastrow
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!end do
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! Here we benchmark both procedures
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call cpu_time(tchamp_init)
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do i = 1, 100000
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call distances(0, coord)
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call jastrow(coord,vj,d2j,psij,ifr)
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end do
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call cpu_time(tchamp_final)
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call cpu_time(tirp_init)
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do i = 1, 100000
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call irp_full_jastrow
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end do
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call cpu_time(tirp_final)
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print *, "BEGIN ELAPSED TIMES"
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print *, "CHAMP = ", tchamp_final - tchamp_init
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print *, "IRP = ", tirp_final - tirp_init
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print *, "END ELAPSED TIMES"
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! END DEBUG JASTROW RLPB
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!call jastrow(coord,vj,d2j,psij,ifr)
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else
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call jastrow_num(coord,vj,d2j,psij)
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endif
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if(ipr.ge.3) write(6,'(''d2j,psij'',9f12.5)') d2j,psij
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c compute reference determinant, its derivatives, and kinetic contribution to B_eloc and its derivatives
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call determinant(ipass,coord,rvec_en,r_en)
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call compute_bmatrices_kin
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c compute pseudo-potential contribution
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c nonloc_pot must be called after determinant because slater matrices are needed
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if(nloc.gt.0)
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& call nonloc_pot(coord,rshift,rvec_en,r_en,pe_local,vpsp_det,dvpsp_dj,t_vpsp,i_vpsp,ifr)
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if(ipr.ge.3) then
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write(6,'(''pe_loc after nonloc_pot'',9f12.5)') pe_local
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write(6,'(''pe_ref after nonloc_pot'',9f12.5)') (vpsp_det(ii),ii=1,2)
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endif
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call multideterminant_hpsi(vj,vpsp_det,eloc_det)
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e_other=pe_local-hb*d2j
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do 10 i=1,nelec
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10 e_other=e_other-hb*(vj(1,i)**2+vj(2,i)**2+vj(3,i)**2)
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do 30 istate=1,nstates
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c combine determinantal quantities to obtain trial wave function
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call determinant_psit(psid(istate),istate)
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c compute energy using Ymat
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denergy(istate)=0
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do 20 iab=1,2
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nel=nup
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if(iab.eq.2) nel=ndn
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do 20 jrep=ivirt(iab),norb
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do 20 irep=iactv(iab),nel
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20 denergy(istate)=denergy(istate)+ymat(jrep,irep,iab,istate)*tildem(irep,jrep,iab)
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denergy(istate)=denergy(istate)*detu(kref)*detd(kref)/psid(istate)
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energy(istate)=denergy(istate)+eloc_det(kref,1)+eloc_det(kref,2)+e_other
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if(ipr.ge.2) then
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write(6,'(''state'',i4)') istate
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write(6,'(''psid,psij'',9d12.5)') psid(istate),psij
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write(6,'(''psitot '',e18.11)') psid(istate)*exp(psij)
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c do k=1,ndet
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c write(6,'(''psitot_k '',i6,3e18.8)') k, detu(k),detd(k),detu(k)*detd(k)*exp(psij)
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c write(6,'(''psitot_k '',i6,3e18.8)') k, detu(k),detd(k),cdet(k,1,1)*detu(k)*detd(k)*exp(psij)
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c enddo
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c do 25 i=1,nelec
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c do 25 k=1,3
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c 25 write(6,'(''vj'',2e18.11)') vj(k,i)
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if(ipr.ge.3) write(6,'(''energy'',9f16.10)') energy(istate)
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endif
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30 continue
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if(ifr.eq.1) then
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if(iforce_analy.eq.1) call compute_force(psid(1),denergy(1))
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call optorb_compute(psid,energy,denergy)
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call optjas_deloc(psid,energy,dvpsp_dj,vj)
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call optci_deloc(eloc_det,e_other,psid,energy)
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call prop_compute(coord)
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endif
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return
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end
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