From fc33eb243cbafc63107c9d5cd243384fe74ed9f5 Mon Sep 17 00:00:00 2001 From: Marc de Wergifosse <56387143+mdewergi@users.noreply.github.com> Date: Mon, 10 Oct 2022 11:02:07 +0200 Subject: [PATCH] stda version 1.6.3: added new features: two-photon absorption cross-sections (now fully functional), dual threshold method, and the RespA approach to interpret molecular response properties --- COPYING | 0 COPYING.LESSER | 0 Makefile | 2 +- README.md | 8 +- apbtrafo.f | 0 block.f | 0 header.f | 0 intpack.f90 | 0 intslvm.f | 0 io.f | 0 linal.f | 0 linear_response.f | 568 +++++++++++++- main.f | 34 +- meson.build | 3 +- meson_options.txt | 0 molden.f | 0 normalize.f | 0 onetri.f | 0 pckao.f | 0 print_nto.f | 1789 ++++++++++++++++++++++++++++++++++++++------- printvec.f | 0 prmat.f | 0 readbasa.f | 0 readbasmold.f | 0 readl.f | 0 readxtb.f | 0 sfstda.f | 0 sosor.f | 0 srpapack.f | 3 + stda-rw.f | 55 +- stda-rw_dual.f | 1564 +++++++++++++++++++++++++++++++++++++++ stda.f | 55 +- stda_manual.pdf | Bin 373090 -> 378611 bytes stdacommon.f90 | 2 +- stringmod.f90 | 0 sutda.f | 0 velo.f | 0 37 files changed, 3815 insertions(+), 268 deletions(-) mode change 100644 => 100755 COPYING mode change 100644 => 100755 COPYING.LESSER mode change 100644 => 100755 README.md mode change 100644 => 100755 apbtrafo.f mode change 100644 => 100755 block.f mode change 100644 => 100755 header.f mode change 100644 => 100755 intpack.f90 mode change 100644 => 100755 intslvm.f mode change 100644 => 100755 io.f mode change 100644 => 100755 linal.f mode change 100644 => 100755 linear_response.f mode change 100644 => 100755 main.f mode change 100644 => 100755 meson.build mode change 100644 => 100755 meson_options.txt mode change 100644 => 100755 molden.f mode change 100644 => 100755 normalize.f mode change 100644 => 100755 onetri.f mode change 100644 => 100755 pckao.f mode change 100644 => 100755 print_nto.f mode change 100644 => 100755 printvec.f mode change 100644 => 100755 prmat.f mode change 100644 => 100755 readbasa.f mode change 100644 => 100755 readbasmold.f mode change 100644 => 100755 readl.f mode change 100644 => 100755 readxtb.f mode change 100644 => 100755 sfstda.f mode change 100644 => 100755 sosor.f mode change 100644 => 100755 srpapack.f mode change 100644 => 100755 stda-rw.f create mode 100755 stda-rw_dual.f mode change 100644 => 100755 stda.f mode change 100644 => 100755 stda_manual.pdf mode change 100644 => 100755 stdacommon.f90 mode change 100644 => 100755 stringmod.f90 mode change 100644 => 100755 sutda.f mode change 100644 => 100755 velo.f diff --git a/COPYING b/COPYING old mode 100644 new mode 100755 diff --git a/COPYING.LESSER b/COPYING.LESSER old mode 100644 new mode 100755 diff --git a/Makefile b/Makefile index 8099e8d..075305f 100755 --- a/Makefile +++ b/Makefile @@ -39,7 +39,7 @@ OBJS=\ stdacommon.o stringmod.o main.o pckao.o \ header.o intpack.o velo.o \ onetri.o prmat.o readl.o block.o\ - stda.o stda-rw.o sutda.o sfstda.o srpapack.o intslvm.o io.o\ + stda.o stda-rw.o stda-rw_dual.o sutda.o sfstda.o srpapack.o intslvm.o io.o\ linal.o readbasa.o readbasmold.o printvec.o normalize.o\ apbtrafo.o sosor.o readxtb.o linear_response.o molden.o print_nto.o ################################################# diff --git a/README.md b/README.md old mode 100644 new mode 100755 index 8e11bc4..2d15a0c --- a/README.md +++ b/README.md @@ -90,7 +90,7 @@ See the manual on the [release page](https://github.com/grimme-lab/stda/releases - S. Grimme and C. Bannwarth, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB) *J. Chem. Phys.*, **2016**, 145, 054103. DOI: [10.1063/1.4959605](https://dx.doi.org/10.1063/1.4959605) -- M. de Wergifosse, C. Bannwarth, S. Grimme, A simplified spin-flip time-dependent density functional theory (sf-sTD-DFT) approach for the electronic excitation spectra of very large diradicals, *J. Phys. Chem. A*, **2019**, 123 (27), 815–5825. +- M. de Wergifosse, C. Bannwarth, S. Grimme, A simplified spin-flip time-dependent density functional theory (SF-sTD-DFT) approach for the electronic excitation spectra of very large diradicals, *J. Phys. Chem. A*, **2019**, 123 (27), 815–5825. DOI: [10.1021/acs.jpca.9b03176](https://doi.org/10.1021/acs.jpca.9b03176) - M. de Wergifosse, S. Grimme, Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability, *J. Chem. Phys.*, **2018**, 149 (2), 024108. @@ -102,6 +102,12 @@ See the manual on the [release page](https://github.com/grimme-lab/stda/releases - M. de Wergifosse, J. Seibert, S. Grimme, Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation, *J. Chem. Phys.*, **2020**, 153, 084116. DOI: [10.1063/5.0020543](https://doi.org/10.1063/5.0020543) +- M. de Wergifosse, S. Grimme, A unified strategy for the chemically intuitive interpretation of molecular optical response properties, *J. Chem. Theory Comput.*, **2020**, 16 (12), 7709–7720. + DOI: [10.1021/acs.jctc.0c00990](https://doi.org/10.1021/acs.jctc.0c00990) + +- M. de Wergifosse, P. Beaujean, S. Grimme, Ultrafast evaluation of two-photon absorption with simplified time-dependent density functional theory, *J. Phys. Chem. A*, **2022**, XX, XXXX. + DOI: [10.1021/acs.jpca.2c02395](https://doi.org/10.1021/acs.jpca.2c02395) + ## License `stda` is free software: you can redistribute it and/or modify it under diff --git a/apbtrafo.f b/apbtrafo.f old mode 100644 new mode 100755 diff --git a/block.f b/block.f old mode 100644 new mode 100755 diff --git a/header.f b/header.f old mode 100644 new mode 100755 diff --git a/intpack.f90 b/intpack.f90 old mode 100644 new mode 100755 diff --git a/intslvm.f b/intslvm.f old mode 100644 new mode 100755 diff --git a/io.f b/io.f old mode 100644 new mode 100755 diff --git a/linal.f b/linal.f old mode 100644 new mode 100755 diff --git a/linear_response.f b/linear_response.f old mode 100644 new mode 100755 index e7aaada..ba0d0ea --- a/linear_response.f +++ b/linear_response.f @@ -21,6 +21,7 @@ SUBROUTINE lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv) use commonresp + use commonlogicals use omp_lib IMPLICIT NONE @@ -58,6 +59,8 @@ SUBROUTINE lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv) integer ::ix,iy,iz real*4 ::start_time,end_time + + character(len=14):: dummy mu=0.0 mu(:,1)=xl(:) @@ -126,7 +129,20 @@ SUBROUTINE lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci,no,nv) call ssptrf(uplo,nci,inv_resp,ipiv,info) call ssptrs(uplo,nci,3,inv_resp,ipiv,XpY,nci,info) deallocate(ipiv) - + if(nto)then + write(dummy,'(a,i0)')'1-',ii + open(unit=14,file=dummy) + write(14,*)XpY(:,1) + close(14) + write(dummy,'(a,i0)')'2-',ii + open(unit=14,file=dummy) + write(14,*)XpY(:,2) + close(14) + write(dummy,'(a,i0)')'3-',ii + open(unit=14,file=dummy) + write(14,*)XpY(:,3) + close(14) + endif alpha_xx=0.0 alpha_xy=0.0 alpha_xz=0.0 @@ -4547,3 +4563,553 @@ SUBROUTINE optrot_velo(nci,apb,amb,iconf,maxconf,xv,yv,zv,moci, 142 format(f6.1,f6.2,5f12.2,a11) 143 format(f6.1,f6.2,4f12.2) end subroutine optrot_velo + SUBROUTINE lresp_2PA_SP(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, + .no,nv,eci,Xci,Yci,nroot) + use commonresp + use omp_lib + IMPLICIT NONE + + integer ::i,j,k,ii,jj,kk,ij,jk,ab,io,iv,idum1,idum2,nci + integer ::io1,io2,iv1,iv2,iwrk,jwrk,nroot + integer ::maxconf,moci,no,nv + integer ::iconf(maxconf,2) + integer, allocatable :: A_list(:,:) + integer ::counter_A + integer, allocatable :: B_list(:,:) + integer ::counter_B + integer*8 ::lin8 + + real*8 ::xl(moci*(moci+1)/2) + real*8 ::yl(moci*(moci+1)/2) + real*8 ::zl(moci*(moci+1)/2) + + real*4 ::mu_x(nci) + real*4 ::mu_y(nci) + real*4 ::mu_z(nci) + + real*4 ::mu(moci*(moci+1)/2,3) + real*4 ::omega + real*4 ::Xci(nci,nroot), Yci(nci,nroot),eci(nci) + real*4 ::apb(nci*(nci+1)/2) + real*4 ::amb(nci*(nci+1)/2) + real*4, allocatable ::inv_amb(:) + real*4, allocatable ::inv_resp(:) + real*4, allocatable ::XpY(:,:) + real*4, allocatable ::XmY(:,:) + real*4, allocatable ::X(:,:) + real*4, allocatable ::Y(:,:) + character*1 ::uplo + integer ::info + integer, allocatable ::ipiv(:) + real*4, allocatable ::work (:) + + integer ::ix,iy,iz + real*4 ::sigma(3,3),A,B,sigma_f,sigma_g,sigma_h + + + real*4 ::start_time,end_time + + real*4 ::alpha_xx,alpha_xy,alpha_xz + real*4 ::alpha_yy,alpha_yz + real*4 ::alpha_zz + + if(nroot' write(15,'(a)')'' write(15,'(a)')'' - + Do k=1, Nnto - ! SVD of Xci(ia,k) => X(i,a) + ! SVD of Xci(ia,k) => X(i,a) ! X = U SIGMA V X=0.0 Do i=1, nci @@ -127,26 +127,26 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, ! SVD allocate(work(lwork)) call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork, - .infoo) + .infoo) deallocate(work) ! Compute the participation ratio PR_nto=sum(SIGMA**2.0)**2.0/sum(SIGMA**4.0) if(k==1) write(*,*)'#state PR_NTOs' write(*,*)k,PR_nto - + write(fname,'(a,i3.3,a)')'nto',k,'.molden' write(14,*)'load ',fname - - + + write(15,'(a,i,a)')'

NTO ',k,'

' write(15,'(a)')'' - + open(unit=13,file=fname) write(13,*) '[Molden Format]' write(13,*) '[Atoms] Angs' Do i=1, ncent write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 - enddo + enddo ! Counting the number of prim in each contraction prim=1 info=1 @@ -160,7 +160,7 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, endif endif enddo - + write(13,*) '[GTO]' at=0 counter_BF=0 @@ -187,14 +187,14 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' - + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then f_info(counter_BF)=ipty(i) endif - - + + endif ! ! Contractactions are normalized @@ -218,16 +218,16 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) if(ipty(i)==11) write(13,24)exip(i), . cxip(i)*dsqrt(5.5683279968317*1.875 - . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) at=ipat(i) if(at/=ipat(i+1)) write(13,*) if(flag==1.and.ipty(i)==4)then flag=0 flag2=0 endif - enddo + enddo counter=0 - write(13,*) '[MO]' + write(13,*) '[MO]' Do i=1,no if(SIGMA(i)**2.0>=0.05)then ! Print significative NTOs counter=counter+1 @@ -254,22 +254,22 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 0' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo + enddo counter=counter+1 ! electron MO write(14,*)'mo ',counter @@ -294,23 +294,23 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 2' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo - + enddo + endif enddo write(15,*)'
' @@ -323,37 +323,37 @@ subroutine print_nto(Xci,ca,moci,nci,nroot,nao,iconf,maxconf, 22 format(i,3x,a) 23 format(a,3x,i,3x,a) 24 format(2f16.8) - 25 format(3f16.8) + 25 format(3f16.8) 26 format(a,i5.5,a,i5.5,a) 27 format(a,i5.5,a,i5.5,a,f5.3,a) end - + subroutine Uprint_nto_rpa(uci,hci,cca,mocia,nexa,nci,nroot,nao, . iconfa, . maxconfa,noa,nva,ccb,mocib,nexb,iconfb, . maxconfb,nob,nvb) - implicit none + implicit none integer:: mocia,nci,nroot,nao,maxconfa,noa,nva integer:: nexa real*4:: uci(nci,nroot),hci(nci,nroot) real*4:: newuci(nci,nroot) real*8:: cca(nao*mocia) integer ::iconfa(maxconfa,2) - + integer:: mocib,maxconfb,nob,nvb integer:: nexb real*8:: ccb(nao*mocib) integer ::iconfb(maxconfb,2) - + newuci=uci+hci - + call Uprint_nto(uci,cca,mocia,nexa,nci,nroot,nao,iconfa, . maxconfa,noa,nva,ccb,mocib,nexb,iconfb, . maxconfb,nob,nvb) - + end - - + + subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, . maxconfa,noa,nva,ccb,mocib,nexb,iconfb, . maxconfb,nob,nvb) @@ -364,34 +364,34 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, real*4:: Xci(nci,nroot),Xa(noa,nva),MO(nao) real*8:: cca(nao*mocia) integer:: iconfa(maxconfa,2),nexa - + integer:: mocib,maxconfb,nob,nvb real*4:: Xb(nob,nvb) real*8:: ccb(nao*mocib) integer:: iconfb(maxconfb,2),nexb - + integer:: i,j,k,l - + real*4:: SIGMAa(noa),Ua(noa,noa),Va(nva,nva) real*4:: SIGMAb(nob),Ub(nob,nob),Vb(nvb,nvb) integer:: iworka(8*noa), infoo, lwork, iworkb(8*nob) real*4,allocatable :: work(:) - + real*4:: PR_ntoa, PR_ntob - + character(len=14):: fname - + integer:: ncent,nprims,nmo,nbf,imethod,icdim real*8,allocatable:: norm(:) - + integer:: prim,at integer,allocatable:: info(:),f_info(:) integer:: counter_BF integer:: flag,flag2,counter - + open(unit=11,file='NTOvar') read(11,*)ncent,nprims,nmo,icdim,nbf - close(11,status='delete') + close(11,status='delete') allocate(norm(nprims)) open(unit=12,file='fnorm') ! read normalization @@ -413,11 +413,11 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, enddo close(11,status='delete') - - 121 format(3i10,3x,2f16.9) - - - + + 121 format(3i10,3x,2f24.9) + + + write(*,*) write(*,*)'==================================================== .==================' @@ -434,12 +434,12 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, write(15,'(a)')'' write(15,'(a)')'' write(15,'(a)')'' - + Do k=1, Nnto - + ! alpha block - - ! SVD of Xci(ia,k) => X(i,a) + + ! SVD of Xci(ia,k) => X(i,a) ! X = U SIGMA V Xa=0.0 Do i=1, nexa @@ -458,12 +458,12 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, ! SVD allocate(work(lwork)) call SGESDD('A',noa,nva,Xa,noa,SIGMAa,Ua,noa,Va,nva,work, - .lwork,iworka,infoo) + .lwork,iworka,infoo) deallocate(work) - + ! beta block - + Xb=0.0 Do i=1, nexb Xb(iconfb(i,1),iconfb(i,2)-nob)=Xci(i+nexa,k) @@ -481,7 +481,7 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, ! SVD allocate(work(lwork)) call SGESDD('A',nob,nvb,Xb,nob,SIGMAb,Ub,nob,Vb,nvb,work, - .lwork,iworkb,infoo) + .lwork,iworkb,infoo) deallocate(work) ! Compute the participation ratio ! Compute the participation ratio @@ -489,20 +489,20 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, ./(sum(SIGMAa**4.0)+sum(SIGMAb**4.0)) if(k==1) write(*,*)'#state PR_NTOs' write(*,*)k,PR_ntoa - + write(fname,'(a,i3.3,a)')'nto',k,'.molden' write(14,*)'load ',fname - - + + write(15,'(a,i,a)')'

NTO ',k,'

' write(15,'(a)')'' - + open(unit=13,file=fname) write(13,*) '[Molden Format]' write(13,*) '[Atoms] Angs' Do i=1, ncent write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 - enddo + enddo ! Counting the number of prim in each contraction prim=1 info=1 @@ -516,7 +516,7 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, endif endif enddo - + write(13,*) '[GTO]' at=0 counter_BF=0 @@ -543,14 +543,14 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' - + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then f_info(counter_BF)=ipty(i) endif - - + + endif ! ! Contractactions are normalized @@ -574,17 +574,17 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) if(ipty(i)==11) write(13,24)exip(i), . cxip(i)*dsqrt(5.5683279968317*1.875 - . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) at=ipat(i) if(at/=ipat(i+1)) write(13,*) if(flag==1.and.ipty(i)==4)then flag=0 flag2=0 endif - enddo - + enddo + counter=0 - write(13,*) '[MO]' + write(13,*) '[MO]' Do i=1,noa if(SIGMAa(i)**2.0>=0.05)then ! Print significative NTOs counter=counter+1 @@ -611,22 +611,22 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 0' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo + enddo counter=counter+1 ! electron MO write(14,*)'mo ',counter @@ -651,30 +651,30 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 1' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo - + enddo + endif enddo - - - + + + ! beta - + Do i=1,noa if(SIGMAb(i)**2.0>=0.05)then ! Print significative NTOs @@ -702,22 +702,22 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, write(13,*) 'Spin= Beta' write(13,*) 'Occup= 0' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo + enddo counter=counter+1 ! electron MO write(14,*)'mo ',counter @@ -742,26 +742,26 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, write(13,*) 'Spin= Beta' write(13,*) 'Occup= 1' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo - + enddo + endif enddo - + write(15,*)'
' close(13) enddo @@ -772,12 +772,12 @@ subroutine Uprint_nto(Xci,cca,mocia,nexa,nci,nroot,nao,iconfa, 22 format(i,3x,a) 23 format(a,3x,i,3x,a) 24 format(2f16.8) - 25 format(3f16.8) + 25 format(3f16.8) 26 format(a,i5.5,a,i5.5,a) 27 format(a,i5.5,a,i5.5,a,f5.3,a) end - - + + subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, . noa,nva,ccb,mocib,iconfb, . maxconfb,nob,nvb) @@ -787,38 +787,38 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, integer:: mocia,nci,nroot,nao,noa,nva real*4:: Xci(nci,nroot),Xa(noa,noa),MO(nao),X(noa,nvb) real*8:: cca(nao*mocia) - + integer:: mocib,maxconfb,nob,nvb real*4:: Xb(nvb,nvb) real*8:: ccb(nao*mocib) integer:: iconfb(maxconfb,2) - + integer:: i,j,k,l - + real*4:: SIGMAa(noa),Ua(noa,noa),Va(noa,noa) real*4:: SIGMAb(nvb),Ub(nvb,nvb),Vb(nvb,nvb) integer:: iworka(8*noa), infoo, lwork, iworkb(8*nvb) real*4,allocatable :: work(:) - + real*4:: PR_ntoa, PR_ntob, PR_nto - + character(len=14):: fname - + integer:: ncent,nprims,nmo,nbf,imethod,icdim real*8,allocatable:: norm(:) - + integer:: prim,at integer,allocatable:: info(:),f_info(:) integer:: counter_BF integer:: flag,flag2,counter - + integer::kmem,lmem,jmem,io,iv,ij,idum1,idum2,jmax,imax real*8::uu,pp,umax - - + + open(unit=11,file='NTOvar') read(11,*)ncent,nprims,nmo,icdim,nbf - close(11,status='delete') + close(11,status='delete') allocate(norm(nprims)) open(unit=12,file='fnorm') ! read normalization @@ -840,11 +840,11 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, enddo close(11,status='delete') - - 121 format(3i10,3x,2f16.9) - - - + + 121 format(3i10,3x,2f24.9) + + + write(*,*) write(*,*)'==================================================== .==================' @@ -853,7 +853,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(*,*)'==================================================== .==================' write(*,*) - + open(unit=14,file='jmol.spt') open(unit=15,file='NTOs.html') write(15,'(a)')'' @@ -862,15 +862,15 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(15,'(a)')'' write(15,'(a)')'' write(15,'(a)')'' - + ! Print sf determinants with largest coefficients - + open(unit=13,file='1st_sf_MO.molden') write(13,*) '[Molden Format]' write(13,*) '[Atoms] Angs' Do i=1, ncent write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 - enddo + enddo ! Counting the number of prim in each contraction prim=1 info=1 @@ -884,7 +884,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, endif endif enddo - + write(13,*) '[GTO]' at=0 counter_BF=0 @@ -911,14 +911,14 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' - + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then f_info(counter_BF)=ipty(i) endif - - + + endif ! ! Contractactions are normalized @@ -942,17 +942,17 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) if(ipty(i)==11) write(13,24)exip(i), . cxip(i)*dsqrt(5.5683279968317*1.875 - . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) at=ipat(i) if(at/=ipat(i+1)) write(13,*) if(flag==1.and.ipty(i)==4)then flag=0 flag2=0 endif - enddo - - umax=-1 - kmem=1 + enddo + + umax=-1 + kmem=1 ! first largest do j=1,nci io=iconfb(j,1) @@ -970,57 +970,57 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, endif enddo !write(*,*)imax,jmax - + ! print first alpha MO - - write(13,*) '[MO]' + + write(13,*) '[MO]' write(13,*) 'Sym= ',imax write(13,*) 'Ene=',1 write(13,*) 'Spin= Alpha' write(13,*) 'Occup=',0 i=imax Do j=1,nbf - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, cca((i-1)*nao+j+2) ! 16 if(f_info(j)==15)write(13,*) j, cca((i-1)*nao+j-1) ! 14 if(f_info(j)==16)write(13,*) j, cca((i-1)*nao+j-1) ! 15 if(f_info(j)==17)write(13,*) j, cca((i-1)*nao+j+1) ! 18 if(f_info(j)==18)write(13,*) j, cca((i-1)*nao+j+1) ! 19 if(f_info(j)==19)write(13,*) j, cca((i-1)*nao+j-2) ! 17 - + else write(13,*) j, cca((i-1)*nao+j) endif enddo - + write(13,*) 'Sym= ',jmax write(13,*) 'Ene=',2 write(13,*) 'Spin= Beta' write(13,*) 'Occup=',1 i=jmax Do j=1,nbf - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, ccb((i-1)*nao+j+2) ! 16 if(f_info(j)==15)write(13,*) j, ccb((i-1)*nao+j-1) ! 14 if(f_info(j)==16)write(13,*) j, ccb((i-1)*nao+j-1) ! 15 if(f_info(j)==17)write(13,*) j, ccb((i-1)*nao+j+1) ! 18 if(f_info(j)==18)write(13,*) j, ccb((i-1)*nao+j+1) ! 19 if(f_info(j)==19)write(13,*) j, ccb((i-1)*nao+j-2) ! 17 - + else write(13,*) j, ccb((i-1)*nao+j) endif enddo - - + + ! second largest umax=-1 lmem=1 @@ -1041,46 +1041,46 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Occup=',0 i=imax Do j=1,nbf - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, cca((i-1)*nao+j+2) ! 16 if(f_info(j)==15)write(13,*) j, cca((i-1)*nao+j-1) ! 14 if(f_info(j)==16)write(13,*) j, cca((i-1)*nao+j-1) ! 15 if(f_info(j)==17)write(13,*) j, cca((i-1)*nao+j+1) ! 18 if(f_info(j)==18)write(13,*) j, cca((i-1)*nao+j+1) ! 19 if(f_info(j)==19)write(13,*) j, cca((i-1)*nao+j-2) ! 17 - + else write(13,*) j, cca((i-1)*nao+j) endif enddo - + write(13,*) 'Sym= ',jmax write(13,*) 'Ene=',4 write(13,*) 'Spin= Beta' write(13,*) 'Occup=',1 i=jmax Do j=1,nbf - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, ccb((i-1)*nao+j+2) ! 16 if(f_info(j)==15)write(13,*) j, ccb((i-1)*nao+j-1) ! 14 if(f_info(j)==16)write(13,*) j, ccb((i-1)*nao+j-1) ! 15 if(f_info(j)==17)write(13,*) j, ccb((i-1)*nao+j+1) ! 18 if(f_info(j)==18)write(13,*) j, ccb((i-1)*nao+j+1) ! 19 if(f_info(j)==19)write(13,*) j, ccb((i-1)*nao+j-2) ! 17 - + else write(13,*) j, ccb((i-1)*nao+j) endif enddo - + ! third largest umax=-1 jmem=-1 @@ -1101,50 +1101,50 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Occup=',0 i=imax Do j=1,nbf - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, cca((i-1)*nao+j+2) ! 16 if(f_info(j)==15)write(13,*) j, cca((i-1)*nao+j-1) ! 14 if(f_info(j)==16)write(13,*) j, cca((i-1)*nao+j-1) ! 15 if(f_info(j)==17)write(13,*) j, cca((i-1)*nao+j+1) ! 18 if(f_info(j)==18)write(13,*) j, cca((i-1)*nao+j+1) ! 19 if(f_info(j)==19)write(13,*) j, cca((i-1)*nao+j-2) ! 17 - + else write(13,*) j, cca((i-1)*nao+j) endif enddo - + write(13,*) 'Sym= ',jmax write(13,*) 'Ene=',6 write(13,*) 'Spin= Beta' write(13,*) 'Occup=',1 i=jmax Do j=1,nbf - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, ccb((i-1)*nao+j+2) ! 16 if(f_info(j)==15)write(13,*) j, ccb((i-1)*nao+j-1) ! 14 if(f_info(j)==16)write(13,*) j, ccb((i-1)*nao+j-1) ! 15 if(f_info(j)==17)write(13,*) j, ccb((i-1)*nao+j+1) ! 18 if(f_info(j)==18)write(13,*) j, ccb((i-1)*nao+j+1) ! 19 if(f_info(j)==19)write(13,*) j, ccb((i-1)*nao+j-2) ! 17 - + else write(13,*) j, ccb((i-1)*nao+j) endif enddo close(13) - - + + ! Spin-flip Xci(:,1) - + X=0.0 Do i=1, nci X(iconfb(i,1),iconfb(i,2)-nob)=Xci(i,1) @@ -1162,25 +1162,25 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, ! SVD allocate(work(lwork)) call SGESDD('A',noa,nvb,X,noa,SIGMAa,Ua,noa,Vb,nvb,work,lwork, - .iworka,infoo) + .iworka,infoo) deallocate(work) ! Compute the participation ratio PR_nto=sum(SIGMAa**2.0)**2.0/sum(SIGMAa**4.0) write(*,*)'PR_NTOs spin-flip 1st SF-state ',PR_nto - + write(fname,'(a,i3.3,a)')'nto',0,'.molden' write(14,*)'load ',fname - - + + write(15,'(a)')'

NTO spin-flip 1st SF-state

' write(15,'(a)')'' - + open(unit=13,file=fname) write(13,*) '[Molden Format]' write(13,*) '[Atoms] Angs' Do i=1, ncent write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 - enddo + enddo ! Counting the number of prim in each contraction prim=1 info=1 @@ -1194,7 +1194,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, endif endif enddo - + write(13,*) '[GTO]' at=0 counter_BF=0 @@ -1221,14 +1221,14 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' - + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then f_info(counter_BF)=ipty(i) endif - - + + endif ! ! Contractactions are normalized @@ -1252,16 +1252,16 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) if(ipty(i)==11) write(13,24)exip(i), . cxip(i)*dsqrt(5.5683279968317*1.875 - . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) at=ipat(i) if(at/=ipat(i+1)) write(13,*) if(flag==1.and.ipty(i)==4)then flag=0 flag2=0 endif - enddo + enddo counter=0 - write(13,*) '[MO]' + write(13,*) '[MO]' Do i=1,noa if(SIGMAa(i)**2.0>=0.02)then ! Print significative NTOs counter=counter+1 @@ -1289,22 +1289,22 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 0' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo + enddo counter=counter+1 ! electron MO write(14,*)'mo ',counter @@ -1330,33 +1330,33 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Spin= beta' write(13,*) 'Occup= 1' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo - + enddo + endif enddo write(15,*)'
' close(13) ! SF states - - + + Do k=1, Nnto - + ! occ occ Xij=sum_a(Xia_1*Xja_(k+1)) Xa=0.0 Do i=1, nci @@ -1367,7 +1367,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, endif enddo enddo - + SIGMAa=0.0 Ua=0.0 Va=0.0 @@ -1381,10 +1381,10 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, ! SVD allocate(work(lwork)) call SGESDD('A',noa,noa,Xa,noa,SIGMAa,Ua,noa,Va,noa,work, - .lwork,iworka,infoo) + .lwork,iworka,infoo) deallocate(work) - - + + ! unocc unocc Xab=sum_i(Xia_1*Xib_(k+1)) Xb=0.0 Do i=1, nci @@ -1410,7 +1410,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, ! SVD allocate(work(lwork)) call SGESDD('A',nvb,nvb,Xb,nvb,SIGMAb,Ub,nvb,Vb,nvb,work, - .lwork,iworkb,infoo) + .lwork,iworkb,infoo) deallocate(work) ! Compute the participation ratio PR_ntoa=sum(SIGMAa**2.0)**2.0/sum(SIGMAa**4.0) @@ -1419,20 +1419,20 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, PR_nto=(sum(SIGMAa**2.0)+sum(SIGMAb**2.0))**2.0 ./(sum(SIGMAa**4.0)+sum(SIGMAb**4.0)) write(*,*)k,PR_nto - + write(fname,'(a,i3.3,a)')'nto',k,'.molden' write(14,*)'load ',fname - - + + write(15,'(a,i,a)')'

NTO ',k,'

' write(15,'(a)')'' - + open(unit=13,file=fname) write(13,*) '[Molden Format]' write(13,*) '[Atoms] Angs' Do i=1, ncent write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 - enddo + enddo ! Counting the number of prim in each contraction prim=1 info=1 @@ -1446,7 +1446,7 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, endif endif enddo - + write(13,*) '[GTO]' at=0 counter_BF=0 @@ -1473,14 +1473,14 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' - + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then f_info(counter_BF)=ipty(i) endif - - + + endif ! ! Contractactions are normalized @@ -1504,17 +1504,17 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) if(ipty(i)==11) write(13,24)exip(i), . cxip(i)*dsqrt(5.5683279968317*1.875 - . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) at=ipat(i) if(at/=ipat(i+1)) write(13,*) if(flag==1.and.ipty(i)==4)then flag=0 flag2=0 endif - enddo - + enddo + counter=0 - write(13,*) '[MO]' + write(13,*) '[MO]' Do i=1,noa if(SIGMAa(i)**2.0>=0.05)then ! Print significative NTOs counter=counter+1 @@ -1542,22 +1542,22 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 0' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo + enddo counter=counter+1 ! electron MO write(14,*)'mo ',counter @@ -1582,30 +1582,30 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Spin= Alpha' write(13,*) 'Occup= 1' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo - + enddo + endif enddo - - - + + + ! unocc-unocc - + Do i=1,nvb if(SIGMAb(i)**2.0>=0.05)then ! Print significative NTOs @@ -1634,22 +1634,22 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Spin= Beta' write(13,*) 'Occup= 0' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo + enddo counter=counter+1 ! electron MO write(14,*)'mo ',counter @@ -1674,26 +1674,26 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, write(13,*) 'Spin= Beta' write(13,*) 'Occup= 1' Do j=1,nao - + ! f molden order if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then - + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 - + else write(13,*) j, MO(j) endif - enddo - + enddo + endif enddo - + write(15,*)'
' close(13) enddo @@ -1704,17 +1704,1308 @@ subroutine SFprint_nto(Xci,cca,mocia,nci,nroot,nao, 22 format(i,3x,a) 23 format(a,3x,i,3x,a) 24 format(2f16.8) - 25 format(3f16.8) + 25 format(3f16.8) 26 format(a,i5.5,a,i5.5,a) 27 format(a,i5.5,a,i5.5,a,f5.3,a) - end - - - - - - - - - - + end + + subroutine print_nto_resp(Xci,ca,moci,nci,nroot,nao,iconf, + . maxconf,no,nv,axe,mu_x,mu_y,mu_z,flag3) + use stdacommon + use commonresp + implicit none + integer:: moci,nci,nroot,nao,maxconf,no,nv + real*4:: Xci(nci,nroot),X(no,nv),MO(nao) + real*8:: ca(nao*moci) + integer:: iconf(maxconf,2) + + integer:: i,j,k,l,axe + + real*4:: SIGMA(no),U(no,no),V(nv,nv) + integer:: iwork(8*no), infoo, lwork + real*4,allocatable :: work(:) + + real*4:: PR_nto,PR_nto_X,PR_nto_Y,PR_nto_Z + + character(len=64):: fname,dummy + + integer:: ncent,nprims,nmo,nbf,imethod,icdim + real*8,allocatable:: norm(:) + + integer:: prim,at + integer,allocatable:: info(:),f_info(:) + integer:: counter_BF + integer:: flag,flag2,counter + + real*8 ::mu_x(moci*(moci+1)/2) + real*8 ::mu_y(moci*(moci+1)/2) + real*8 ::mu_z(moci*(moci+1)/2) + real*4 ::M_X(no),M_Y(no),M_Z(no),alpha(no) + real*4 :: alpha_X(no),alpha_Y(no),alpha_Z(no) + integer ::io,iv,idum1,idum2,ia,lin + + logical ::flag3 + + + open(unit=11,file='NTOvar') + read(11,*)ncent,nprims,nmo,icdim,nbf + if(axe==3)then + close(11,status='delete') + else + close(11) + endif + + allocate(norm(nprims)) + open(unit=12,file='fnorm') + ! read normalization + Do i=1,nprims + read(12,*)norm(i) + enddo + if(axe==3)then + close(12,status='delete') + else + close(12) + endif + open(unit=11,file='NTOao') + allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims)) + allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4)) + allocate(f_info(nbf)) + Do i=1, nprims + read(11,121)ipat(i),ipty(i),ipao(i),exip(i),cxip(i) + enddo + if(axe==3)then + close(11,status='delete') + else + close(11) + endif + open(unit=11,file='NTOat') + Do i=1,ncent + read(11,*)atnam(i),co(i,1:4) + enddo + if(axe==3)then + close(11,status='delete') + else + close(11) + endif + + 121 format(3i10,3x,2f24.9) + + + + write(*,*) + write(dummy,'(a,i1,a)')'jmol-',axe,'.spt' + open(unit=14,file=dummy) + write(dummy,'(a,i1,a)')'NROs-',axe,'.html' + open(unit=15,file=dummy) + write(15,'(a)')'' + write(15,'(a)')'' + write(15,'(a)')'Natural response orbitals' + write(15,'(a)')'' + write(15,'(a)')'' + write(15,'(a)')'' + + Do k=1, Nnto + ! SVD of Xci(ia,k) => X(i,a) + ! X = U SIGMA V + X=0.0 + Do i=1, nci + X(iconf(i,1),iconf(i,2)-no)=Xci(i,k) + enddo + SIGMA=0.0 + U=0.0 + V=0.0 + ! dimension of work + allocate(work(1)) + lwork=-1 + call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork, + .infoo) + lwork=work(1) + deallocate(work) + ! SVD + allocate(work(lwork)) + call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork, + .infoo) ! V already transpose + deallocate(work) + + +! ! sigma = U^T X V +! X=0.0 +! Do i=1, nci +! X(iconf(i,1),iconf(i,2)-no)=Xci(i,k) +! enddo +! M_X=0.0 +! Do i=1,no +! Do io=1,no +! Do iv=1,nv +! M_X(i)=M_X(i)+U(io,i)*X(io,iv)*V(i,iv) ! U^T mu V +! enddo +! enddo +! write(*,*) M_X(i),SIGMA(i) +! enddo + ! transform mu on the NROs basis + !X + M_X=0.0 + Do i=1,no + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + M_X(i)=M_X(i)+U(io,i)*mu_x(ia)*V(i,iv) ! U^T mu V + enddo + enddo + enddo + !Y + M_Y=0.0 + Do i=1,no + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + M_Y(i)=M_Y(i)+U(io,i)*mu_y(ia)*V(i,iv) ! U^T mu V + enddo + enddo + enddo + !Z + M_Z=0.0 + Do i=1,no + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + M_Z(i)=M_Z(i)+U(io,i)*mu_z(ia)*V(i,iv) ! U^T mu V + enddo + enddo + enddo + ! Compute the participation ratio + !PR_nto=sum(SIGMA**2.0)**2.0/sum(SIGMA**4.0) should be reformulate in term of the response + + if(flag3==.true.)then + alpha=0.0 + alpha_X=0.0 + alpha_Y=0.0 + alpha_Z=0.0 + if(axe==1)then + Do i=1,no + alpha(i)=SIGMA(i)*M_X(i)*2.0 + enddo + endif + if(axe==2)then + Do i=1,no + alpha(i)=SIGMA(i)*M_Y(i)*2.0 + enddo + endif + if(axe==3)then + Do i=1,no + alpha(i)=SIGMA(i)*M_Z(i)*2.0 + enddo + endif + PR_nto=sum(abs(alpha))**2.0/sum(alpha**2.0) + if(sum(SIGMA)<0.0001)go to 128 + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto,'Prop.',sum(alpha) + endif + if(flag3==.false.)then + alpha=0.0 + alpha_X=0.0 + alpha_Y=0.0 + alpha_Z=0.0 + Do i=1,no + alpha_X(i)=SIGMA(i)*M_X(i)*2.0 + alpha_Y(i)=SIGMA(i)*M_Y(i)*2.0 + alpha_Z(i)=SIGMA(i)*M_Z(i)*2.0 + enddo + PR_nto_X=sum(abs(alpha_X))**2.0/sum(alpha_X**2.0) + if(sum(SIGMA)<0.0001)go to 128 + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto_X,'Prop._X', + .sum(alpha_X) + PR_nto_Y=sum(abs(alpha_Y))**2.0/sum(alpha_Y**2.0) + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto_Y,'Prop._Y', + .sum(alpha_Y) + PR_nto_Z=sum(abs(alpha_Z))**2.0/sum(alpha_Z**2.0) + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto_Z,'Prop._Z', + .sum(alpha_Z) + endif + + + write(fname,'(a,i3.3,a,i1,a)')'nro-',k,'-',axe,'.molden' + write(14,*)'load ',fname + + + write(15,'(a,i,a)')'

NRO ',k,'

' + write(15,'(a)')'' + + open(unit=13,file=fname) + write(13,*) '[Molden Format]' + write(13,*) '[Atoms] Angs' + Do i=1, ncent + write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 + enddo + ! Counting the number of prim in each contraction + prim=1 + info=1 + Do i=2,nprims + if(prim/=i)then + if(ipao(i)==ipao(i-1))then + info(prim)=info(prim)+1 + info(i)=0 + else + prim=i + endif + endif + enddo + + write(13,*) '[GTO]' + at=0 + counter_BF=0 + f_info=0 + flag=0 + flag2=0 + Do i=1,nprims + if(at/=ipat(i)) write(13,22) ipat(i),'0' + if(info(i)/=0)then + counter_BF=counter_BF+1 + if(ipty(i)==1.and.exip(i)==exip(i+1).and.info(i)==1.and. + . ipty(i+1)==2)then + flag=1 + flag2=i + write(13,23)'sp',info(i),'1.000000' + endif + if(ipty(i)==1.and.exip(i)==exip(i+info(i)).and.info(i)>1.and. + . ipty(i+info(i))==2)then + flag=1 + flag2=i + write(13,23)'sp',info(i),'1.000000' + endif + if(ipty(i)==1.and.flag==0) write(13,23)'s',info(i),'1.000000' + if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' + if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' + if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' + + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. + . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then + f_info(counter_BF)=ipty(i) + + endif + + + endif + ! + ! Contractactions are normalized + ! + if(ipty(i)==1.and.flag==1)then + write(13,25)exip(i), + . cxip(i)*dsqrt(5.5683279968317 + . /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i), + . cxip(i+info(flag2))*dsqrt(5.5683279968317*0.5 + . /((2.0*exip(i+info(flag2)))**2.0 + . *dsqrt(2.0*exip(i+info(flag2)))))/norm(i+info(flag2)) + endif + if(ipty(i)==1.and.flag==0) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317 + . /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i) + if(ipty(i)==2.and.flag==0) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317*0.5 + . /((2.0*exip(i))**2.0*dsqrt(2.0*exip(i))))/norm(i) + if(ipty(i)==5) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317*0.75 + . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) + if(ipty(i)==11) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317*1.875 + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + at=ipat(i) + if(at/=ipat(i+1)) write(13,*) + if(flag==1.and.ipty(i)==4)then + flag=0 + flag2=0 + endif + enddo + counter=0 + write(13,*) '[MO]' + write(*,*)'#NROs' + Do i=1,no + if(alpha(i)**2.0/sum(alpha**2.0).GT.0.01.or. + .alpha_X(i)**2.0/sum(alpha_X**2.0).GT.0.01.or. + .alpha_Y(i)**2.0/sum(alpha_Y**2.0).GT.0.01.or. + .alpha_Z(i)**2.0/sum(alpha_Z**2.0).GT.0.01)then !only diagonal for the weight !!!!! + + if(flag3==.true.)then + if(axe==1)then + write(*,28) i,alpha(i)**2.0/sum(alpha**2.0), + .' XX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + endif + if(axe==2)then + write(*,28) i,alpha(i)**2.0/sum(alpha**2.0), + .' YY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + endif + if(axe==3)then + write(*,28) i,alpha(i)**2.0/sum(alpha**2.0), + .' ZZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + endif + if(flag3==.false.)then + if(axe==1)then + write(*,28) i,alpha_X(i)**2.0/sum(alpha_X**2.0), + .' XX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + write(*,28) i,alpha_Y(i)**2.0/sum(alpha_Y**2.0), + .' XY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + write(*,28) i,alpha_Z(i)**2.0/sum(alpha_Z**2.0), + .' XZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + if(axe==2)then + write(*,28) i,alpha_X(i)**2.0/sum(alpha_X**2.0), + .' YX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + write(*,28) i,alpha_Y(i)**2.0/sum(alpha_Y**2.0), + .' YY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + write(*,28) i,alpha_Z(i)**2.0/sum(alpha_Z**2.0), + .' YZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + if(axe==3)then + write(*,28) i,alpha_X(i)**2.0/sum(alpha_X**2.0), + .' ZX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + write(*,28) i,alpha_Y(i)**2.0/sum(alpha_Y**2.0), + .' ZY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + write(*,28) i,alpha_Z(i)**2.0/sum(alpha_Z**2.0), + .' ZZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + endif + counter=counter+1 + write(14,*)'mo ',counter + write(14,*)'background white' + write(14,*)'mo titleformat ""' + write(14,*)'mo resolution 10' + write(14,*)'mo nomesh' + write(14,*)'mo fill' + write(14,*)'mo cutoff 0.04' + write(14,26)'write image png "NRO_',k,'_',counter,'-',axe,'.png"' + write(15,'(a)')'' + write(15,27)'' + ! hole MO + MO=0.0 + Do j=1,nao + Do l=1,no + MO(j)=MO(j)+ca(j+(l-1)*nao)*U(l,i) + enddo + enddo + write(13,*) 'Sym= Hole' + write(13,*) 'Ene=',-SIGMA(i) + write(13,*) 'Spin= Alpha' + write(13,*) 'Occup= 0' + Do j=1,nao + + ! f molden order + if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. + . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then + + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 + if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 + if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 + if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 + if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 + if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 + + else + write(13,*) j, MO(j) + endif + enddo + counter=counter+1 + ! electron MO + write(14,*)'mo ',counter + write(14,*)'background white' + write(14,*)'mo titleformat ""' + write(14,*)'mo resolution 10' + write(14,*)'mo nomesh' + write(14,*)'mo fill' + write(14,*)'mo cutoff 0.04' + write(14,26)'write image png "NRO_',k,'_',counter,'-',axe,'.png"' + write(15,27)'' + write(15,'(a)')'' + MO=0.0 + Do j=1,nao + Do l=1,nv + MO(j)=MO(j)+ca(j+(l+no-1)*nao)*V(i,l) + enddo + enddo + write(13,*) 'Sym= Particle' + write(13,*) 'Ene=',-SIGMA(i) + write(13,*) 'Spin= Alpha' + write(13,*) 'Occup= 2' + Do j=1,nao + + ! f molden order + if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. + . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then + + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 + if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 + if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 + if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 + if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 + if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 + + else + write(13,*) j, MO(j) + endif + enddo + + endif + enddo + write(15,*)'

2.0 * (',M_X(i),M_Y(i), + .M_Z(i),')* ',SIGMA(i),'
2.0 * (',M_X(i),M_Y(i), + .M_Z(i),')* ',SIGMA(i),'
' + close(13) + 128 enddo + write(15,'(a)')'' + write(15,'(a)')'' + write(*,*)'NROs written' + write(*,*) + 21 format(a,2i7,3f16.8) + 22 format(i,3x,a) + 23 format(a,3x,i,3x,a) + 24 format(2f16.8) + 25 format(3f16.8) + 26 format(a,i5.5,a,i5.5,a,i1,a) + 27 format(a,i5.5,a,i5.5,a,i1,a,3f12.3,a,f12.3,a) + 28 format(i5,f12.3,a,f12.3,a,f12.3,a,f12.3) + deallocate(ipat,ipty,ipao,info) + deallocate(atnam,exip,cxip,co) + deallocate(f_info,norm) + end + + subroutine print_nto_resp_new(Xci,ca,moci,nci,nroot,nao,iconf, + . maxconf,no,nv,axe,mu_x,mu_y,mu_z,flag3) + use stdacommon + use commonresp + implicit none + integer:: moci,nci,nroot,nao,maxconf,no,nv + real*4:: Xci(nci,nroot),X(no,nv),MO(nao) + real*8:: ca(nao*moci) + integer:: iconf(maxconf,2) + + integer:: i,j,k,l,m,axe,ii,jj,kk,ll,mm + + real*4:: SIGMA(no),U(no,no),V(nv,nv) + integer:: iwork(8*no), infoo, lwork + real*4,allocatable :: work(:) + + real*4:: PR_nto,PR_nto_X,PR_nto_Y,PR_nto_Z + + character(len=64):: fname,dummy,fname1 + + integer:: ncent,nprims,nmo,nbf,imethod,icdim + real*8,allocatable:: norm(:) + + integer:: prim,at + integer,allocatable:: info(:),f_info(:) + integer:: counter_BF + integer:: flag,flag2,counter + + real*8 ::mu_x(moci*(moci+1)/2) + real*8 ::mu_y(moci*(moci+1)/2) + real*8 ::mu_z(moci*(moci+1)/2) + real*4 ::M_X(no),M_Y(no),M_Z(no),alpha(no) + real*4 :: alpha_X(no),alpha_Y(no),alpha_Z(no) + integer ::io,iv,idum1,idum2,ia,lin + + logical ::flag3 + + !For densities + integer:: iplus(no,2),iminus(no,2),max_plus,max_minus + real*4:: remaining + + !For descriptors + logical :: file_exists + integer :: num_frag, ao_at(nao),counter_ao + integer, allocatable :: num_atom(:),frag(:,:) + real*4, allocatable :: C(:,:),N(:),P(:,:),Q(:,:),R(:,:) + real*4, allocatable :: gamma_mu(:,:),gamma_mag(:,:,:) + real*4, allocatable :: omega(:,:),W_omega(:,:) + real*4 :: value + integer,allocatable :: sort(:,:) + integer :: i1,i2,j1,j2 + + + open(unit=11,file='NTOvar') + read(11,*)ncent,nprims,nmo,icdim,nbf + if(axe==3)then + close(11,status='delete') + else + close(11) + endif + + allocate(norm(nprims)) + open(unit=12,file='fnorm') + ! read normalization + Do i=1,nprims + read(12,*)norm(i) + enddo + if(axe==3)then + close(12,status='delete') + else + close(12) + endif + open(unit=11,file='NTOao') + allocate(ipat(nprims),ipty(nprims),ipao(nprims),info(nprims)) + allocate(atnam(ncent),exip(nprims),cxip(nprims),co(ncent,4)) + allocate(f_info(nbf)) + Do i=1, nprims + read(11,121)ipat(i),ipty(i),ipao(i),exip(i),cxip(i) + enddo + if(axe==3)then + close(11,status='delete') + else + close(11) + endif + open(unit=11,file='NTOat') + Do i=1,ncent + read(11,*)atnam(i),co(i,1:4) + enddo + if(axe==3)then + close(11,status='delete') + else + close(11) + endif + + 121 format(3i10,3x,2f24.9) + + ! For descriptors + INQUIRE(FILE="fragments", EXIST=file_exists) + if(file_exists==.true.)then + open(unit=40,file='fragments',status='old') + read(40,*)num_frag + allocate(num_atom(num_frag),frag(num_frag,ncent)) + frag=-1 + Do i=1,num_frag + read(40,*)num_atom(i) + read(40,*)frag(i,1:num_atom(i)) + enddo + close(40) + ! identify atoms for AOs + ao_at(1)=ipat(1) + counter_ao=1 + Do i=2,nprims + if(ipao(i)-1==ipao(i-1))then + counter_ao=counter_ao+1 + ao_at(counter_ao)=ipat(i) + endif + enddo + + + ! SVD lcao coefficients + allocate(C(nao,moci)) + Do i=1,nao + Do j=1,moci + C(i,j)=ca(i+(j-1)*nao) + enddo + enddo + allocate(N(min(nao,moci)),P(nao,nao),Q(moci,moci)) + N=0.0 + P=0.0 + Q=0.0 + ! dimension of work + allocate(work(1)) + lwork=-1 + call SGESDD('A',nao,moci,C,nao,N,P,nao,Q,moci,work,lwork,iwork, + .infoo) + lwork=work(1) + deallocate(work) + ! SVD + allocate(work(lwork)) + call SGESDD('A',nao,moci,C,nao,N,P,nao,Q,moci,work,lwork,iwork, + .infoo) ! Q already transpose + deallocate(work) + + allocate(R(nao,moci)) + R=0.0 + Do i=1,nao + Do j=1,moci + Do l=1,min(nao,moci) + R(i,j)=R(i,j)+P(i,l)*Q(l,j) + enddo + enddo + enddo + + ! gamma=(PQ^T)()(PQ^T)^T + allocate(gamma_mu(nao,nao),gamma_mag(nao,nao,3)) + allocate(omega(num_frag,num_frag)) + allocate(W_omega(num_frag,num_frag)) + + gamma_mag=0.0 + Do j=1,nao + Do l=1,nao + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + gamma_mag(j,l,1)=gamma_mag(j,l,1) + . +R(j,io)*mu_x(ia)*R(l,iv+no) + gamma_mag(j,l,2)=gamma_mag(j,l,2) + . +R(j,io)*mu_y(ia)*R(l,iv+no) + gamma_mag(j,l,3)=gamma_mag(j,l,3) + . +R(j,io)*mu_z(ia)*R(l,iv+no) + enddo + enddo + enddo + enddo + + Do k=1, Nnto + gamma_mu=0.0 + Do j=1,nao + Do l=1,nao + Do i=1,nci + gamma_mu(j,l)=gamma_mu(j,l) + . +R(j,iconf(i,1))*Xci(i,k)*R(l,iconf(i,2)) + enddo + enddo + enddo + + value=0.0 + Do i=1,nao + Do j=1,nao + value=value+gamma_mu(i,j)*gamma_mag(i,j,axe)*2.0 + enddo + enddo + write(*,*)'sum(PQ^T)(m)(PQ^T)^T(PQ^T)(X-Y)(PQ^T)^T',value + + ! quick and dirty loop, not fast + omega=0.0 + Do i=1,num_frag + Do ii=1,num_atom(i) + Do j=1,num_frag + Do jj=1,num_atom(j) + Do l=1,nao + Do m=1,nao + ! if l belongs to frag i and m to frag j + if(ao_at(l)==frag(i,ii).and.ao_at(m)==frag(j,jj))then + omega(i,j)=omega(i,j)+gamma_mu(l,m)*gamma_mag(l,m,axe)*2.0 + endif + enddo + enddo + enddo + enddo + enddo + enddo + write(*,*)'omega' + Do i=1,num_frag + write(*,'(i,3x,50f12.3)') i,omega(i,:) + enddo + write(*,*)'sum_omega',sum(omega) + !write(*,*) + !write(*,*)'weights' + Do i=1,num_frag + W_omega(i,:)=abs(omega(i,:))/sum(abs(omega)) + !write(*,'(i,3x,50f12.3)') i,W_omega(i,:) + enddo + write(*,*)'PR_frags',sum(W_omega)**2.0/sum(W_omega**2.0) + write(*,*) + ! Sorting weights and contributions ... quick and dirty bubble sorting + allocate(sort(num_frag*num_frag,2)) + l=0 + Do i=1,num_frag + Do j=1,num_frag + l=l+1 + sort(l,1)=i + sort(l,2)=j + enddo + enddo + + Do i=2,num_frag*num_frag + i1=sort(i,1) + i2=sort(i,2) + Do j=1,i-1 + j1=sort(j,1) + j2=sort(j,2) + if(W_omega(i1,i2)>=W_omega(j1,j2))then + sort(j,1)=i1 + sort(j,2)=i2 + sort(i,1)=j1 + sort(i,2)=j2 + i1=j1 + i2=j2 + endif + enddo + enddo + Do i=1,int(sum(W_omega)**2.0/sum(W_omega**2.0)) + if(W_omega(sort(i,1),sort(i,2))>0.03)then + write(*,*) sort(i,1:2),W_omega(sort(i,1),sort(i,2)), + .omega(sort(i,1),sort(i,2)) + else + goto 600 + endif + enddo + 600 deallocate(sort) + enddo + + endif + + write(*,*) + write(dummy,'(a,i1,a)')'jmol-',axe,'.spt' + open(unit=14,file=dummy) + write(dummy,'(a,i1,a)')'NROs-',axe,'.html' + open(unit=15,file=dummy) + write(15,'(a)')'' + write(15,'(a)')'' + write(15,'(a)')'Natural response orbitals' + write(15,'(a)')'' + write(15,'(a)')'' + write(15,'(a)')'' + + ! Print density nros in the case of OR + if(flag3==.true.)then + + + write(dummy,'(a,i1,a)')'jmol-den-',axe,'.spt' + open(unit=34,file=dummy) + + write(dummy,'(a,i1,a)')'den-NROs-',axe,'.html' + open(unit=35,file=dummy) + write(35,'(a)')'' + write(35,'(a)')'' + write(35,'(a)')'Natural response signed densities' + write(35,'(a)')'' + write(35,'(a)')'' + write(35,'(a)')'' + + endif + !!!!!!!!!!!!!!!!! + Do k=1, Nnto + ! SVD of Xci(ia,k) => X(i,a) + ! X = U SIGMA V + X=0.0 + Do i=1, nci + X(iconf(i,1),iconf(i,2)-no)=Xci(i,k) + enddo + SIGMA=0.0 + U=0.0 + V=0.0 + ! dimension of work + allocate(work(1)) + lwork=-1 + call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork, + .infoo) + lwork=work(1) + deallocate(work) + ! SVD + allocate(work(lwork)) + call SGESDD('A',no,nv,X,no,SIGMA,U,no,V,nv,work,lwork,iwork, + .infoo) ! V already transpose + deallocate(work) + + +! ! sigma = U^T X V +! X=0.0 +! Do i=1, nci +! X(iconf(i,1),iconf(i,2)-no)=Xci(i,k) +! enddo +! M_X=0.0 +! Do i=1,no +! Do io=1,no +! Do iv=1,nv +! M_X(i)=M_X(i)+U(io,i)*X(io,iv)*V(i,iv) ! U^T mu V +! enddo +! enddo +! write(*,*) M_X(i),SIGMA(i) +! enddo + ! transform mu on the NROs basis + !X + M_X=0.0 + Do i=1,no + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + M_X(i)=M_X(i)+U(io,i)*mu_x(ia)*V(i,iv) ! U^T mu V + enddo + enddo + enddo + !Y + M_Y=0.0 + Do i=1,no + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + M_Y(i)=M_Y(i)+U(io,i)*mu_y(ia)*V(i,iv) ! U^T mu V + enddo + enddo + enddo + !Z + M_Z=0.0 + Do i=1,no + Do io=1,no + Do iv=1,nv + ia=lin(io,iv+no) + M_Z(i)=M_Z(i)+U(io,i)*mu_z(ia)*V(i,iv) ! U^T mu V + enddo + enddo + enddo + ! Compute the participation ratio + + if(flag3==.true.)then + alpha=0.0 + alpha_X=0.0 + alpha_Y=0.0 + alpha_Z=0.0 + if(axe==1)then + Do i=1,no + alpha(i)=SIGMA(i)*M_X(i)*2.0 + enddo + endif + if(axe==2)then + Do i=1,no + alpha(i)=SIGMA(i)*M_Y(i)*2.0 + enddo + endif + if(axe==3)then + Do i=1,no + alpha(i)=SIGMA(i)*M_Z(i)*2.0 + enddo + endif + PR_nto=sum(abs(alpha))**2.0/sum(alpha**2.0) + if(sum(SIGMA)<0.0001)go to 128 + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto,'Prop.',sum(alpha) + endif + if(flag3==.false.)then + alpha=0.0 + alpha_X=0.0 + alpha_Y=0.0 + alpha_Z=0.0 + Do i=1,no + alpha_X(i)=SIGMA(i)*M_X(i)*2.0 + alpha_Y(i)=SIGMA(i)*M_Y(i)*2.0 + alpha_Z(i)=SIGMA(i)*M_Z(i)*2.0 + enddo + PR_nto_X=sum(abs(alpha_X))**2.0/sum(alpha_X**2.0) + if(sum(SIGMA)<0.0001)go to 128 + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto_X,'Prop._X', + .sum(alpha_X) + PR_nto_Y=sum(abs(alpha_Y))**2.0/sum(alpha_Y**2.0) + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto_Y,'Prop._Y', + .sum(alpha_Y) + PR_nto_Z=sum(abs(alpha_Z))**2.0/sum(alpha_Z**2.0) + write(*,*)'#wavelength:',k,'PR_NROs',PR_nto_Z,'Prop._Z', + .sum(alpha_Z) + endif + + + write(fname,'(a,i3.3,a,i1,a)')'nro-',k,'-',axe,'.molden' + write(14,*)'load ',fname + + + write(15,'(a,i,a)')'

NRO ',k,'

' + write(15,'(a)')'' + + open(unit=13,file=fname) + write(13,*) '[Molden Format]' + write(13,*) '[Atoms] Angs' + Do i=1, ncent + write(13,21) atnam(i),i,int(co(i,4)),co(i,1:3)*0.52917721092 + enddo + ! Counting the number of prim in each contraction + prim=1 + info=1 + Do i=2,nprims + if(prim/=i)then + if(ipao(i)==ipao(i-1))then + info(prim)=info(prim)+1 + info(i)=0 + else + prim=i + endif + endif + enddo + + write(13,*) '[GTO]' + at=0 + counter_BF=0 + f_info=0 + flag=0 + flag2=0 + Do i=1,nprims + if(at/=ipat(i)) write(13,22) ipat(i),'0' + if(info(i)/=0)then + counter_BF=counter_BF+1 + if(ipty(i)==1.and.exip(i)==exip(i+1).and.info(i)==1.and. + . ipty(i+1)==2)then + flag=1 + flag2=i + write(13,23)'sp',info(i),'1.000000' + endif + if(ipty(i)==1.and.exip(i)==exip(i+info(i)).and.info(i)>1.and. + . ipty(i+info(i))==2)then + flag=1 + flag2=i + write(13,23)'sp',info(i),'1.000000' + endif + if(ipty(i)==1.and.flag==0) write(13,23)'s',info(i),'1.000000' + if(ipty(i)==2.and.flag==0) write(13,23)'p',info(i),'1.000000' + if(ipty(i)==5) write(13,23)'d',info(i),'1.000000' + if(ipty(i)==11) write(13,23)'f',info(i),'1.000000' + + if(ipty(i)==14.or.ipty(i)==15.or.ipty(i)==16.or. + . ipty(i)==17.or.ipty(i)==18.or.ipty(i)==19) then + f_info(counter_BF)=ipty(i) + + endif + + + endif + ! + ! Contractactions are normalized + ! + if(ipty(i)==1.and.flag==1)then + write(13,25)exip(i), + . cxip(i)*dsqrt(5.5683279968317 + . /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i), + . cxip(i+info(flag2))*dsqrt(5.5683279968317*0.5 + . /((2.0*exip(i+info(flag2)))**2.0 + . *dsqrt(2.0*exip(i+info(flag2)))))/norm(i+info(flag2)) + endif + if(ipty(i)==1.and.flag==0) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317 + . /(2.0*exip(i)*dsqrt(2.0*exip(i))))/norm(i) + if(ipty(i)==2.and.flag==0) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317*0.5 + . /((2.0*exip(i))**2.0*dsqrt(2.0*exip(i))))/norm(i) + if(ipty(i)==5) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317*0.75 + . /((2.0*exip(i))**3.0*dsqrt(2.0*exip(i))))/norm(i) + if(ipty(i)==11) write(13,24)exip(i), + . cxip(i)*dsqrt(5.5683279968317*1.875 + . /((2.0*exip(i))**4.0*dsqrt(2.0*exip(i))))/norm(i) + at=ipat(i) + if(at/=ipat(i+1)) write(13,*) + if(flag==1.and.ipty(i)==4)then + flag=0 + flag2=0 + endif + enddo + counter=0 + !Densities nros + if(flag3==.true.)then + max_minus=0 + max_plus=0 + endif + !!!!!!!!!!!!!!!!!!!! + + write(13,*) '[MO]' + write(*,*)'#NROs' + Do i=1,no + if(abs(alpha(i))/sum(abs(alpha)).GT.0.03.or. + .abs(alpha_X(i))/sum(abs(alpha_X)).GT.0.03.or. + .abs(alpha_Y(i))/sum(abs(alpha_Y)).GT.0.03.or. + .abs(alpha_Z(i))/sum(abs(alpha_Z)).GT.0.03)then !only diagonal for the weight !!!!! + !Densities nros + if(flag3==.true.)then + if(alpha(i)>0.0)then + max_plus=max_plus+1 + iplus(max_plus,1)=i + iplus(max_plus,2)=counter/2+1 + endif + if(alpha(i)<0.0)then + max_minus=max_minus+1 + iminus(max_minus,1)=i + iminus(max_minus,2)=counter/2+1 + endif + endif + !!!!!!!!!!!!!!!!!!!! + if(flag3==.true.)then + if(axe==1)then + write(*,28) i,abs(alpha(i))/sum(abs(alpha)), + .' XX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + endif + if(axe==2)then + write(*,28) i,abs(alpha(i))/sum(abs(alpha)), + .' YY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + endif + if(axe==3)then + write(*,28) i,abs(alpha(i))/sum(abs(alpha)), + .' ZZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + endif + if(flag3==.false.)then + if(axe==1)then + write(*,28) i,abs(alpha_X(i))/sum(abs(alpha_X)), + .' XX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + write(*,28) i,abs(alpha_Y(i))/sum(abs(alpha_Y)), + .' XY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + write(*,28) i,abs(alpha_Z(i))/sum(abs(alpha_Z)), + .' XZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + if(axe==2)then + write(*,28) i,abs(alpha_X(i))/sum(abs(alpha_X)), + .' YX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + write(*,28) i,abs(alpha_Y(i))/sum(abs(alpha_Y)), + .' YY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + write(*,28) i,abs(alpha_Z(i))/sum(abs(alpha_Z)), + .' YZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + if(axe==3)then + write(*,28) i,abs(alpha_X(i))/sum(abs(alpha_X)), + .' ZX 2.0*',M_X(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_X(i)*2.0 + write(*,28) i,abs(alpha_Y(i))/sum(abs(alpha_Y)), + .' ZY 2.0*',M_Y(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Y(i)*2.0 + write(*,28) i,abs(alpha_Z(i))/sum(abs(alpha_Z)), + .' ZZ 2.0*',M_Z(i),'*',SIGMA(i), + .'=',SIGMA(i)*M_Z(i)*2.0 + endif + endif + counter=counter+1 + write(14,*)'mo ',counter + write(14,*)'background white' + write(14,*)'mo titleformat ""' + write(14,*)'mo resolution 10' + write(14,*)'mo nomesh' + write(14,*)'mo fill' + write(14,*)'mo cutoff 0.04' + write(14,26)'write image png "NRO_',k,'_',counter,'-',axe,'.png"' + write(15,'(a)')'' + write(15,27)'' + ! hole MO + MO=0.0 + Do j=1,nao + Do l=1,no + MO(j)=MO(j)+ca(j+(l-1)*nao)*U(l,i) + enddo + enddo + + + write(13,*) 'Sym= Hole' + write(13,*) 'Ene=',-SIGMA(i) + write(13,*) 'Spin= Alpha' + write(13,*) 'Occup= 0' + Do j=1,nao + + ! f molden order + if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. + . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then + + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 + if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 + if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 + if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 + if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 + if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 + + else + write(13,*) j, MO(j) + endif + enddo + counter=counter+1 + ! electron MO + write(14,*)'mo ',counter + write(14,*)'background white' + write(14,*)'mo titleformat ""' + write(14,*)'mo resolution 10' + write(14,*)'mo nomesh' + write(14,*)'mo fill' + write(14,*)'mo cutoff 0.04' + write(14,26)'write image png "NRO_',k,'_',counter,'-',axe,'.png"' + write(15,27)'' + write(15,'(a)')'' + MO=0.0 + Do j=1,nao + Do l=1,nv + MO(j)=MO(j)+ca(j+(l+no-1)*nao)*V(i,l) + enddo + enddo + + write(13,*) 'Sym= Particle' + write(13,*) 'Ene=',-SIGMA(i) + write(13,*) 'Spin= Alpha' + write(13,*) 'Occup= 2' + Do j=1,nao + + ! f molden order + if(f_info(j)==14.or.f_info(j)==15.or.f_info(j)==16.or. + . f_info(j)==17.or.f_info(j)==18.or.f_info(j)==19) then + + if(f_info(j)==14)write(13,*) j, MO(j+2) ! 16 + if(f_info(j)==15)write(13,*) j, MO(j-1) ! 14 + if(f_info(j)==16)write(13,*) j, MO(j-1) ! 15 + if(f_info(j)==17)write(13,*) j, MO(j+1) ! 18 + if(f_info(j)==18)write(13,*) j, MO(j+1) ! 19 + if(f_info(j)==19)write(13,*) j, MO(j-2) ! 17 + + else + write(13,*) j, MO(j) + endif + enddo + + endif + enddo + write(15,*)'

2.0 * (',M_X(i),M_Y(i), + .M_Z(i),')* ',SIGMA(i),'
2.0 * (',M_X(i),M_Y(i), + .M_Z(i),')* ',SIGMA(i),'
' + !!! Signed densities + if(flag3==.true.)then + ! write a fake mo to keep normalization when printing densities + write(13,*) 'Sym= Particle' + write(13,*) 'Ene=',100.0 + write(13,*) 'Spin= Alpha' + write(13,*) 'Occup= 0' + Do j=1,nao + write(13,*) j, 0.0 + enddo + endif + !!!!!! + close(13) + !!! Signed densities + if(flag3==.true.)then + + + write(35,'(a)')'

Densities NROs

' + write(35,'(a)')'' + write(34,*)'load ',fname + ! + write(34,'(a)', advance='no')'mo [' + remaining=0.0 + Do i=1,Max_plus + write(34,'(f0.3,a,i5)', advance='no') + .abs(alpha(iplus(i,1)))/sum(abs(alpha)),',', + . 2*iplus(i,2)-1 + write(34,'(a)', advance='no')',' + remaining=remaining+abs(alpha(iplus(i,1)))/sum(abs(alpha)) + enddo + write(34,'(f0.3,a,i5)', advance='no') 1-remaining,',',counter+1 + write(34,'(a)')'] squared' + write(34,*)'background white' + write(34,*)'mo titleformat ""' + write(34,*)'mo resolution 10' + write(34,*)'mo nomesh' + write(34,*)'mo fill' + write(34,*)'mo cutoff 0.012' + write(34,'(a,i5.5,a,i1,a)')'write image png "den-NRO_', + . 1+(k-1)*4,'-',axe,'.png"' + write(35,'(a)')'' + write(35,'(a,i5.5,a,i1,a,f0.3,a)')'' + + + write(34,'(a)', advance='no')'mo [' + remaining=0.0 + Do i=1,Max_plus + write(34,'(f0.3,a,i5)', advance='no') + .abs(alpha(iplus(i,1)))/sum(abs(alpha)),',', + . 2*iplus(i,2) + write(34,'(a)', advance='no')',' + remaining=remaining+abs(alpha(iplus(i,1)))/sum(abs(alpha)) + enddo + write(34,'(f0.3,a,i5)', advance='no') 1-remaining,',',counter+1 + write(34,'(a)')'] squared' + write(34,*)'background white' + write(34,*)'mo titleformat ""' + write(34,*)'mo resolution 10' + write(34,*)'mo nomesh' + write(34,*)'mo fill' + write(34,*)'mo cutoff 0.012' + write(34,*)'mo color red' + write(34,'(a,i5.5,a,i1,a)')'write image png "den-NRO_', + . 2+(k-1)*4,'-',axe,'.png"' + write(35,'(a,i5.5,a,i1,a)')'' + write(35,'(a)')'' + + write(35,*)'

',remaining,'
den_elec_plus
' + write(35,'(a)')'' + write(34,'(a)', advance='no')'mo [' + remaining=0.0 + Do i=1,Max_minus + write(34,'(f0.3,a,i5)', advance='no') + .abs(alpha(iminus(i,1)))/sum(abs(alpha)),',', + . 2*iminus(i,2)-1 + write(34,'(a)', advance='no')',' + remaining=remaining+abs(alpha(iminus(i,1)))/sum(abs(alpha)) + enddo + write(34,'(f0.3,a,i5)', advance='no') 1-remaining,',',counter+1 + write(34,'(a)')'] squared' + write(34,*)'background white' + write(34,*)'mo titleformat ""' + write(34,*)'mo resolution 10' + write(34,*)'mo nomesh' + write(34,*)'mo fill' + write(34,*)'mo cutoff 0.012' + write(34,*)'mo color blue' + write(34,'(a,i5.5,a,i1,a)')'write image png "den-NRO_', + . 3+(k-1)*4,'-',axe,'.png"' + write(35,'(a)')'' + write(35,'(a,i5.5,a,i1,a,f0.3,a)')'' + + + write(34,'(a)', advance='no')'mo [' + remaining=0.0 + Do i=1,Max_minus + write(34,'(f0.3,a,i5)', advance='no') + .abs(alpha(iminus(i,1)))/sum(abs(alpha)),',', + . 2*iminus(i,2) + write(34,'(a)', advance='no')',' + remaining=remaining+abs(alpha(iminus(i,1)))/sum(abs(alpha)) + enddo + write(34,'(f0.3,a,i5)', advance='no') 1-remaining,',',counter+1 + write(34,'(a)')'] squared' + write(34,*)'background white' + write(34,*)'mo titleformat ""' + write(34,*)'mo resolution 10' + write(34,*)'mo nomesh' + write(34,*)'mo fill' + write(34,*)'mo cutoff 0.012' + write(34,*)'mo color red' + write(34,'(a,i5.5,a,i1,a)')'write image png "den-NRO_', + . 4+(k-1)*4,'-',axe,'.png"' + write(35,'(a,i5.5,a,i1,a)')'' + write(35,'(a)')'' + write(35,*)'

',remaining,'
den_elec_minus
' + + endif + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + + 128 enddo + !!! Signed sum + if(flag3==.true.)then + write(35,'(a)')'' + write(35,'(a)')'' + endif + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + write(15,'(a)')'' + write(15,'(a)')'' + write(*,*)'NROs written' + write(*,*) + 21 format(a,2i7,3f16.8) + 22 format(i,3x,a) + 23 format(a,3x,i,3x,a) + 24 format(2f16.8) + 25 format(3f16.8) + 26 format(a,i5.5,a,i5.5,a,i1,a) + 27 format(a,i5.5,a,i5.5,a,i1,a,3f12.3,a,f12.3,a) + 28 format(i5,f12.3,a,f12.3,a,f12.3,a,f12.3) + deallocate(ipat,ipty,ipao,info) + deallocate(atnam,exip,cxip,co) + deallocate(f_info,norm) + end diff --git a/printvec.f b/printvec.f old mode 100644 new mode 100755 diff --git a/prmat.f b/prmat.f old mode 100644 new mode 100755 diff --git a/readbasa.f b/readbasa.f old mode 100644 new mode 100755 diff --git a/readbasmold.f b/readbasmold.f old mode 100644 new mode 100755 diff --git a/readl.f b/readl.f old mode 100644 new mode 100755 diff --git a/readxtb.f b/readxtb.f old mode 100644 new mode 100755 diff --git a/sfstda.f b/sfstda.f old mode 100644 new mode 100755 diff --git a/sosor.f b/sosor.f old mode 100644 new mode 100755 diff --git a/srpapack.f b/srpapack.f old mode 100644 new mode 100755 index 867c96d..d9046ba --- a/srpapack.f +++ b/srpapack.f @@ -29,6 +29,7 @@ c ggavec : print z vector c ccccccccccccccccccccccccccccccccccccccccccccccccccccccc subroutine srpapack(n,thr,ambsqr,apb,eci,xpy,xmy,nroots,ggavec) + use commonlogicals implicit none integer ierror,n,nroots,k,i,j,ij,m,nro,lin integer lwork,liwork,il,iu,info,nfound @@ -94,12 +95,14 @@ subroutine srpapack(n,thr,ambsqr,apb,eci,xpy,xmy,nroots,ggavec) ! testing print Z ! call prmat4(6,z,n,n,'Z') + if(TPA==.false.)then ij=0 do i=1,n ij=ij+i ambsqr(ij)=ambsqr(ij)*0.5 apb(ij)=apb(ij)*0.5 enddo + endif do nro=1,nroots diff --git a/stda-rw.f b/stda-rw.f old mode 100644 new mode 100755 index c281440..2c2b100 --- a/stda-rw.f +++ b/stda-rw.f @@ -721,6 +721,31 @@ SUBROUTINE stda_rw(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, call cpu_time(end_time) print '("Opt. Rot. Time = ",f12.2," minutes.")' . ,(end_time-start_time)/60.0 + if(nto)then + nnto=num_freq + allocate(uci(nci,nnto)) + write(*,*) + write(*,*)'==================================================== + .==================' + write(*,*)' Welcome in print NROs + . program' + write(*,*)'==================================================== + .==================' + write(*,*) + Do i=1,3 + if(i==1)write(*,*)'X axis' + if(i==2)write(*,*)'Y axis' + if(i==3)write(*,*)'Z axis' + Do ii=1,nnto + write(dummy,'(i1,a,i0)')i,'-',ii + open(unit=14,file=dummy) + read(14,*)uci(:,ii) + close(14,status='delete') + enddo + call print_nto_resp_new(uci,ca,moci,nci,nnto,nao,iconf,maxconf, + .no,nv,i,xm,ym,zm,.true.) + enddo + endif print '("sTD-DFT Time = ",f12.2," minutes.")' . ,(end_time-stda_time)/60.0 CALL EXIT(STATUS) @@ -767,7 +792,31 @@ SUBROUTINE stda_rw(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, call cpu_time(end_time) print '("Lresp Time = ",f12.2," minutes.")' . ,(end_time-start_time)/60.0 - + if(nto)then + nnto=num_freq+1 + allocate(uci(nci,nnto)) + write(*,*) + write(*,*)'==================================================== + .==================' + write(*,*)' Welcome in print NROs + . program' + write(*,*)'==================================================== + .==================' + write(*,*) + Do i=1,3 + if(i==1)write(*,*)'X axis' + if(i==2)write(*,*)'Y axis' + if(i==3)write(*,*)'Z axis' + Do ii=1,nnto + write(dummy,'(i1,a,i0)')i,'-',ii + open(unit=14,file=dummy) + read(14,*)uci(:,ii) + close(14,status='delete') + enddo + call print_nto_resp(uci,ca,moci,nci,nnto,nao,iconf,maxconf,no,nv,i + .,xl,yl,zl,.false.) + enddo + endif ! call lresp_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, ! . no,nv) ! call lresp_noinv1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, @@ -846,7 +895,7 @@ SUBROUTINE stda_rw(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, read(53) amb close(53) - call lresp_2PA(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, + call lresp_2PA_SP(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, . no,nv,eci,uci,hci,nroot) call cpu_time(end_time) @@ -863,7 +912,7 @@ SUBROUTINE stda_rw(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, print '("sTD-DFT-rw Time = ",f12.2," minutes.")' . ,(end_time-stda_time)/60.0 write(*,*) - !CALL EXIT([STATUS]) + CALL EXIT(0) !important because vectors are not normalized the same way endif deallocate(apb,ambsqr) diff --git a/stda-rw_dual.f b/stda-rw_dual.f new file mode 100755 index 0000000..991b7c6 --- /dev/null +++ b/stda-rw_dual.f @@ -0,0 +1,1564 @@ +! This file is part of stda. +! +! Copyright (C) 2013-2019 Stefan Grimme +! +! stda is free software: you can redistribute it and/or modify it under +! the terms of the GNU Lesser General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! stda is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU Lesser General Public License for more details. +! +! You should have received a copy of the GNU Lesser General Public License +! along with stda. If not, see . +! + +! adapted by Marc de Wegifosse 2018-2019 + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +C ncent: number of atoms +C nmo : number of MOs +C nao : number of contracted AOs +C xyz : array with atomic coordinates (1:3) and nuclear charge (4) in +C Bohr +C c : MO coefficients (nao*nmo) +C eps : MO energies (au) +C occ : occupation numbers +C iaoat: index array (1:nao) indicating on which atom the AO is centered +C thr : energy threshold in eV up to which energy the excited states +C are computed = spectral range (input in eV) +C thrp : threshold for perturbation selection of CSF (input) +C ax : Fock exchange mixing parameter in DF used +C othr and vthr NOT used (computed) +C othr : occ. orbitals with up to lower than Fermi level are +C included (input in eV) +C vthr : virt. orbitals with up to above Fermi level are +C included (input in eV) +C fthr : threshold for CSF consideration in PT2 +C nvec : integer, # roots for which eigenvectors are wanted +! +!!! used logicals from commonlogicals !!! +C triplet: logical=.true. if triplet states are to be calculated +C rpachk : logical=.true. if sTD-DFT is performed +C eigvec : logical=.true. print eigenvectors, ggavec is needed if eigvec and GGAs are used together +C nvec : integer, # roots for which eigenvectors are wanted +C screen : prescreen in pt selection and for CSFs with small transition strengths +C dokshift : shift A(ia,ia) elements if K(ia,ia) is small +C +C writes file for spectrum plotting +C +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + SUBROUTINE stda_rw_dual(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr, + . thrp,ax,alphak,betaj,fthr,nvec,ipat,ipao,nprims) + use commonlogicals + use commonresp + use omp_lib + IMPLICIT NONE +c input: + integer ncent,nmo,nao + integer iaoat(*) + real*8 thr,thrp,ax,othr,vthr + real*8 c(*),eps(*),occ(*),xyz(4,*) + logical ggavec,ex +c local varibles: + +c l=dipole lengths, v=dipole velocity (d/dxyz), m=angular momentum + real*8 ::dipole(3),dipole_mo(3) + integer::iwrk,jwrk + real*8, allocatable ::xl(:),yl(:),zl(:) + real*8, allocatable ::xv(:),yv(:),zv(:) + real*8, allocatable ::xm(:),ym(:),zm(:) + real*8, allocatable ::help(:),scr(:),dum(:),x(:,:) +c MOs, orbital energies and CSF printout stuff + real*8, allocatable ::ca(:),epsi(:) + real*8, allocatable ::umerk(:,:),umrkx(:,:),umrky(:,:),umrkz(:,:) + real*8, allocatable ::rvp(:) + +c stuff for diag of TDA matrix (or rpa) +c critical regarding memory + integer info,lwork,liwork,il,iu,nfound + real*4, allocatable ::uci (:,:) + real*4, allocatable ::eci (:) + real*4, allocatable ::hci (:,:) + real*4, allocatable ::work (:) +c RPA stuff + real*4, allocatable ::apb(:) + real*4, allocatable ::ambsqr(:) + real*4, allocatable ::amb(:) +c Linear response + real*4 :: start_time, end_time, stda_time + integer :: STATUS + +ccccccccccccc + real*4 vu,vl + integer,allocatable ::iwork(:) + integer,allocatable::isuppz(:) + +c Löwdin MOs, repulsion terms, charges and half-transformed stuff +c critical regarding memory + real*8, allocatable ::clow(:) + real*4, allocatable ::gamj(:,:) + real*4, allocatable ::gamk(:,:) + real*4, allocatable ::qia(:,:),pia(:,:) + real*4, allocatable ::pij(:,:),qab(:,:),qij(:,:) + real*4, allocatable ::q1(:),q2(:),q3(:) + real*4 sdot, integral + +!c the maximum size of the TDA expansion space + integer maxconf + real*8, allocatable ::ed(:),edpt(:) + integer, allocatable :: iconf(:,:),kconf(:,:) + + + +! check for vector printout + integer, allocatable :: vecchk(:) + +c intermediates + real*8 omax,vmin,pert,de,ek,ej,ak,xc,rabx,ef,fthr,aksqrt + real*8 beta1,alpha2,pp,hilf,uu,sss,rl,rv,time,coc(3) + real*8 fl,fv,ec,p23,xp,umax,xvu,yvu,zvu,xmu,ymu,zmu,xlu,ylu,zlu + real*8 xj,amat,xmolw,xk,betaj,alphak,beta2,alpha1,deps,loc,jii,jaa + real*8 alp_real(6),sumf,xms,yms,zms + integer moci,i,j,k,l,ii,ihomo,io,iv,ihilf,nex,new,jo,jv,m,jmem + integer nci,jj,idum1,idum2,kmem,imax,jmax,lmem,ij,nroot,lin,ierr + integer no,nv,n,nexpt,jhomo,nvec + integer*8 imem1,imem2,imem3 +c atomic Hubbard parameters + real*8 eta(94) +c atomic masses + common /amass/ ams(107) + real*8 ams + character*79 dummy + +c dual method extra parameters + real*8 thresh(2),sum_mo + integer num_atoms,nprims,ipat(nprims),ipao(nprims),n_MO(2) + integer,allocatable :: atom_list(:),mocc_1(:),mocc_2(:) + logical,allocatable :: mo_list(:) + + call cpu_time(stda_time) + +c just a printout + call header('s T D A',0) + + thr =thr /27.211385050d0 +c estimate the orbital energy window which corresponds to the desired +c spectra range thr + deps=(1.+0.8*ax)*thr +c make it save + deps=deps*2.0 + + moci=0 + omax=-1d+42 + vmin= 1d+42 + + do i=1,nmo + if(occ(i).gt.1.990d0.and.eps(i).gt.omax) omax=eps(i) + if(occ(i).lt.0.010d0.and.eps(i).lt.vmin)vmin=eps(i) + enddo + +! if eigenvectors are wanted in TM format,check now how many occupied there are in general + if(eigvec) then + jhomo=0 + do i=1,nmo + if(occ(i).gt.1.990d0) jhomo=jhomo+1 + enddo + endif + + othr=vmin-deps + vthr=deps+omax + + write(*,*)'spectral range up to (eV) : ', thr*27.211385050d0 + write(*,*)'occ MO cut-off (eV) : ', othr*27.211385050d0 + write(*,*)'virtMO cut-off (eV) : ', vthr*27.211385050d0 + write(*,*)'perturbation thr : ', thrp + if(fthr.lt.1.79d308) then + write(*,*)'max. CSF selection range (eV) : ', fthr + fthr = fthr /27.211385050d0 + endif + write(*,*)'triplet : ', triplet + + do i=1,nmo + if(occ(i).gt.1.990d0.and.eps(i).gt.othr)moci=moci+1 + if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)moci=moci+1 + enddo + + allocate( + . xl(moci*(moci+1)/2),yl(moci*(moci+1)/2), + . zl(moci*(moci+1)/2), + . xv(moci*(moci+1)/2),yv(moci*(moci+1)/2), + . zv(moci*(moci+1)/2), + . xm(moci*(moci+1)/2),ym(moci*(moci+1)/2), + . zm(moci*(moci+1)/2), + . help(nao*(nao+1)/2),clow(nao*moci), + . scr(nao*nao),dum(nao*nao),x(nao,nao), + . gamj(ncent,ncent), + . gamk(ncent,ncent), + . ca(nao*moci),epsi(moci) + . ) + + write(*,*)'MOs in TDA : ', moci + +! make two cases: 1st one) eigenvectors are needed, 2) eigenvectors are not needed + if(eigvec.or.nto) then ! we want eigenvectors to be printed out + allocate(vecchk(nmo), stat=ierr) + if(ierr.ne.0)stop 'allocation failed for vecchk' + vecchk=0 + moci=0 + do i=1,nmo + if(occ(i).gt.1.990d0.and.eps(i).gt.othr)then + moci=moci+1 + do j=1,nao + ca(j+(moci-1)*nao)=c(j+(i-1)*nao) + enddo + epsi(moci)=eps(i) + vecchk(i)=moci + endif + enddo + ihomo=moci + do i=1,nmo + if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)then + moci=moci+1 + do j=1,nao + ca(j+(moci-1)*nao)=c(j+(i-1)*nao) + enddo + epsi(moci)=eps(i) + vecchk(i)=moci + endif + enddo + else ! no eigenvectors needed + moci=0 + do i=1,nmo + if(occ(i).gt.1.990d0.and.eps(i).gt.othr)then + moci=moci+1 + do j=1,nao + ca(j+(moci-1)*nao)=c(j+(i-1)*nao) + enddo + epsi(moci)=eps(i) + endif + enddo + ihomo=moci + do i=1,nmo + if(occ(i).lt.0.010d0.and.eps(i).lt.vthr)then + moci=moci+1 + do j=1,nao + ca(j+(moci-1)*nao)=c(j+(i-1)*nao) + enddo + epsi(moci)=eps(i) + endif + enddo + endif + + no=ihomo + nv=moci-no + write(*,*)'oMOs in TDA: ', no + write(*,*)'vMOs in TDA: ', nv + if(no.eq.0.or.nv.eq.0) then + stop 'no CSF, increase energy threshold (-e option)' + endif + + maxconf=no*nv + allocate(ed(maxconf),edpt(maxconf), stat=ierr) + if(ierr.ne.0)stop 'allocation failed for ed and edpt' + allocate(iconf(maxconf,2), kconf(maxconf,2), stat=ierr) + if(ierr.ne.0)stop 'allocation failed for iconf and kconf' + ed=0.0d0 + edpt=0.0d0 + iconf=0 + kconf=0 +c we arrange MOS according to energy from 1:HOMO to LUMO:MOCI +c (in TM they come in irreps) + write(*,*)'sorting MOs ...' +c sort for E diag + call sort_vec(moci,nao,c,epsi) + + write(*,*)'reading and transforming R..V..L AO ints ...' + +c read L,V,M with xyz components each and transform +c to MO basis (original but sorted MOs in array ca) + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +c +c dipole lengths +c +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + open(unit=31,file='xlint',form='unformatted',status='old') + read(31) help + call onetri(1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,xl) + close(31,status='delete') + open(unit=32,file='ylint',form='unformatted',status='old') + read(32) help + call onetri(1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,yl) + close(32,status='delete') + open(unit=33,file='zlint',form='unformatted',status='old') + read(33) help + call onetri(1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,zl) + close(33,status='delete') + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +c +c magnetic dipole +c +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + open(unit=34,file='xmint',form='unformatted',status='old') + read(34) help + call onetri(-1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,xm) + close(34,status='delete') + open(unit=35,file='ymint',form='unformatted',status='old') + read(35) help + call onetri(-1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,ym) + close(35,status='delete') + open(unit=36,file='zmint',form='unformatted',status='old') + read(36) help + call onetri(-1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,zm) + close(36,status='delete') + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +c +c velocity dipole +c +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + open(unit=37,file='xvint',form='unformatted',status='old') + read(37) help + call onetri(-1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,xv) + close(37,status='delete') + open(unit=38,file='yvint',form='unformatted',status='old') + read(38) help + call onetri(-1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,yv) + close(38,status='delete') + open(unit=39,file='zvint',form='unformatted',status='old') + read(39) help + call onetri(-1,help,dum,scr,ca,nao,moci) + call shrink(moci,dum,zv) + close(39,status='delete') + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +c calc S^1/2 and q(GS) +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + open(unit=40,file='sint',form='unformatted',status='old') + read(40) help + write(*,*) 'ints done.' + close(40,status='delete') + + + write(*,*) 'S^1/2 ...' + call makel(nao,help,x) + + call dgemm('n','n',nao,moci,nao,1.d0,X,nao,CA,nao,0.d0,SCR,nao) + write(*,*) 'S^1/2 orthogonalized MO coefficients done.' + +c check and copy to real*4 array + do i=1,moci + sss=0.0d0 + do j=1,nao + sss=sss+scr(j+(i-1)*nao)**2 + clow(j+(i-1)*nao)=scr(j+(i-1)*nao) + enddo + if(abs(sss-1.0d0).gt.1.d-2)then + write(*,*) 'MO norm ',i,sss + stop 'internal MO norm error' + endif + enddo + + deallocate(scr,dum,help,x) + +! call cpu_time(time) + +c these are standard (CIS) factors for singlet + ak=2.0d0 + if(triplet) ak=0.0d0 + +c open(unit=1,file='~/.param') +c read(1,*)beta1,beta2,alpha1,alpha2,fk +c close(1) + +c the global parameters of the method: + beta1=0.20d0 + beta2=1.830d0 + alpha1=1.420d0 + alpha2=0.480d0 + + if(betaj.lt.-99.0d0) then ! if no beta parameter was read in + betaj=beta1+beta2*ax + endif + if(alphak.lt.-99.0d0) then ! if no alpha parameter was read in + alphak=alpha1+alpha2*ax + endif + + write(*,*) + write(*,*) 'ax(DF) : ',ax + write(*,*) 's^K : ',ak + write(*,*) 'beta (J): ',betaj + write(*,*) 'alpha (K): ',alphak + write(*,*) + +c set gamma's + call setrep(eta) + write(*,*) 'hardness table read.' + + write(*,*) 'setting up gammas ...' +c distances for gamma calc + xmolw=0 + do i=1,ncent + ii=idint(xyz(4,i)) +c ams is the atomic mass (-> mol weight for output file) + xmolw=xmolw+ams(ii) + do j=1,i + jj=idint(xyz(4,j)) + xj =0.50d0*(eta(ii)+eta(jj)) * ax + xk =0.50d0*(eta(ii)+eta(jj)) + rabx=sqrt((xyz(1,i)-xyz(1,j))**2 + . +(xyz(2,i)-xyz(2,j))**2 + . +(xyz(3,i)-xyz(3,j))**2) + gamj(j,i)=1./(rabx**betaj+1./xj**betaj)**(1.0d0/betaj) + gamk(j,i)=1./(rabx**alphak+1./xk**alphak)**(1.0d0/alphak) + gamj(i,j)=gamj(j,i) + gamk(i,j)=gamk(j,i) + enddo + enddo + + ! +! write transition charges on disc +! + write(*,*)'write transition charges on disc' + open(unit=70,file='qii',form='unformatted',status='replace') +! open(unit=71,file='qij',form='unformatted',status='replace') + open(unit=710,file='pij',form='unformatted',status='replace') + allocate(q1(ncent),q2(ncent),qij(ncent,no*(no+1)/2)) + q1=0.0 + q2=0.0 + Do i=1, no + Do j=1, i-1 + call lo12pop(i,j,ncent,nao,iaoat,clow,q1) +! write(71)q1 + qij(1:ncent,lin(i,j))=q1(1:ncent) + enddo + call lo12pop(i,i,ncent,nao,iaoat,clow,q1) + write(70)q1 + qij(1:ncent,lin(i,i))=q1(1:ncent) + q2(1:ncent)=q2(1:ncent)+q1(1:ncent) + enddo + close(70) +! close(71) + allocate(pij(ncent,no*(no+1)/2)) + call ssymm('l','l',ncent,no*(no+1)/2,1.0,gamj,ncent,qij,ncent,0.0 + . ,pij,ncent) + deallocate(qij) + Do i=1, no*(no+1)/2 + write(710)pij(1:ncent,i) + enddo + deallocate(pij) + close(710) + open(unit=72,file='qaa',form='unformatted',status='replace') + open(unit=73,file='qab',form='unformatted',status='replace') + Do i=no+1, moci + Do j=no+1, i-1 + call lo12pop(i,j,ncent,nao,iaoat,clow,q1) + write(73)q1 + enddo + call lo12pop(i,i,ncent,nao,iaoat,clow,q1) + write(72)q1 + enddo + close(72) + close(73) + open(unit=74,file='qia',form='unformatted',status='replace') + open(unit=740,file='pia',form='unformatted',status='replace') + allocate(qia(ncent,no*nv)) + Do i=1, no + Do j=no+1, moci + call lo12pop(i,j,ncent,nao,iaoat,clow,q1) + write(74)q1 + ij=(i-1)*nv+j-no + qia(1:ncent,ij)=q1(1:ncent) + enddo + enddo + close(74) + allocate(pia(ncent,no*nv)) + pia=0.0 + call ssymm('l','l',ncent,no*nv,1.0,gamk,ncent,qia,ncent,0.0 + . ,pia,ncent) + Do i=1, no*nv + write(740)pia(1:ncent,i) + enddo + close(740) + + + write(*,'(/'' SCF atom population (using active MOs):'')') + write(*,'(10F7.3)')q2(1:ncent)*2.0 + write(*,*) + write(*,'('' # electrons in TDA:'',F8.3)') 2.0*sum(q2(1:ncent)) + write(*,*) + + open(unit=70,file='qii',form='unformatted',status='old') + open(unit=72,file='qaa',form='unformatted',status='old') + allocate(qij(ncent,no),qab(ncent,nv)) + + Do i=1, no + read(70)qij(1:ncent,i) + enddo + Do i=1, nv + read(72)qab(1:ncent,i) + enddo + close(70) + close(72) + + allocate(pij(ncent,no), stat=ierr) + if(ierr.ne.0)stop 'allocation failed for (ii| intermediate' + pij=0.0 + call ssymm('l','l',ncent,no,1.0,gamj,ncent,qij,ncent,0.0,pij + . ,ncent) + allocate(uci(nv,no), stat=ierr) + if(ierr.ne.0)stop 'allocation failed for (ii|aa) matrix' + uci=0.0 + ! now calc (ii|aa)^J + call sgemm('t','n',nv,no,ncent,1.0,qab,ncent,pij,ncent,0.0, + . uci,nv) + deallocate(pij) + + allocate(q3(1:ncent)) + +c DUAL parameter selection threshold + write(*,*)'***Dual thresholds Method***' + write(*,*) + open(unit=15,file='dual',form='formatted',status='old') + thresh(1)=thr*27.211385050d0 + read(15,*)thresh(2) + read(15,*)num_atoms + allocate(atom_list(1:num_atoms)) + Do i=1,num_atoms + read(15,*)atom_list(i) + enddo + write(*,'(a,f6.2,a)') 'Atoms in the chromophore considered with + .a threshold of ',thresh(1),' eV' + write(*,*) atom_list(:) + write(*,'(a,f6.2,a)') 'The rest uses a threshold of ', + . thresh(2),' eV' + +c Identify important occupied MOs for the atom list + + allocate(mo_list(no)) + n_MO=0 + Do i=1,no + sum_mo=0.0 + Do k=1,nprims + Do j=1,num_atoms + if(ipat(k)==atom_list(j))then + if(k==1.or.ipao(k)/=ipao(k-1))then + sum_mo=sum_mo+clow(ipao(k)+(i-1)*nao)**2.0 + endif + endif + enddo + enddo + !write(*,*)i,sum_mo + if(sum_mo>0.1)then + mo_list(i)=.true. + n_MO(1)=n_MO(1)+1 + else + mo_list(i)=.false. + n_MO(2)=n_MO(2)+1 + endif + !write(*,*)mo_list(i) + enddo + deallocate(clow) + allocate(mocc_1(n_MO(1)),mocc_2(n_MO(2))) + j=1 + k=1 + Do i=1,no + if(mo_list(i)==.true.)then + mocc_1(j)=i + j=j+1 + else + mocc_2(k)=i + k=k+1 + endif + enddo + !write(*,*)mocc_1 + !write(*,*)mocc_2 + write(*,'(a,f6.2,a,i)')' num. of occ. MOs with a + . threshold of',thresh(1),' eV :',n_MO(1) + write(*,'(a,f6.2,a,i)')' num. of occ. MOs with a + . threshold of',thresh(2),' eV :',n_MO(2) + thresh=thresh/27.211385050d0 + +c determine singles which are lower than thr + k=0 + j=0 + !First threshold + write(*,*)' First threshold ' + do io=1,n_MO(1) ! occ loop + q1(1:ncent)=qij(1:ncent,mocc_1(io)) !qii + do iv=no+1,moci ! virt loop + de=epsi(iv)-epsi(mocc_1(io)) + q2(1:ncent)=qab(1:ncent,iv-no) !qaa + ej=dble(uci(iv-no,mocc_1(io))) + de=de-ej + i=nv*(mocc_1(io)-1)+iv-no + q2(1:ncent)=pia(1:ncent,i) + q3(1:ncent)=qia(1:ncent,i) !qia + ek=sdot(ncent,q2,1,q3,1) + de=de+ak*ek + +! optional: perform K(ia,ia) dependent shift + if(dokshift) then + call kshift_to_ediag(de,ek) + endif + +c the primary ones + if(de.le.thresh(1))then + k=k+1 + iconf(k,1)=mocc_1(io) + iconf(k,2)=iv + ed(k)=de + endif +c for PT + if(de.gt.thresh(1).and.de.lt.fthr)then ! needs to be on if fthr is specified + j=j+1 + kconf(j,1)=mocc_1(io) + kconf(j,2)=iv + edpt(j)=de + endif + + enddo ! virt loop + enddo ! occ loop + + nci=nex + nex=k + nexpt=j + + write(*,*) + write(*,*)nex,'CSF included by energy with 1st threshold' + write(*,*)nexpt,'considered in PT2.' + + !Second threshold + write(*,*) + write(*,*)' Second threshold ' + write(*,*) + ! Because MOs were included by the first threshold below vthr, we need to restrain this range + ! for the lower threshold. Thus, fthr is limited now to a resonable value: + fthr=((1.+0.8*ax)*thresh(2))*2.0 ! The orbital energy window with the second threshold. + write(*,'(2x,a,f6.2,a)')'Limiting the range for PT2 to ', + .fthr*27.211385050d0,' eV' + + + do io=1,n_MO(2) ! occ loop + q1(1:ncent)=qij(1:ncent,mocc_2(io)) !qii + do iv=no+1,moci ! virt loop + de=epsi(iv)-epsi(mocc_2(io)) + q2(1:ncent)=qab(1:ncent,iv-no) !qaa + ej=dble(uci(iv-no,mocc_2(io))) + de=de-ej + i=nv*(mocc_2(io)-1)+iv-no + q2(1:ncent)=pia(1:ncent,i) + q3(1:ncent)=qia(1:ncent,i) !qia + ek=sdot(ncent,q2,1,q3,1) + de=de+ak*ek + +! optional: perform K(ia,ia) dependent shift + if(dokshift) then + call kshift_to_ediag(de,ek) + endif + +c the primary ones + if(de.le.thresh(2))then + k=k+1 + iconf(k,1)=mocc_2(io) + iconf(k,2)=iv + ed(k)=de + endif +c for PT + if(de.gt.thresh(2).and.de.lt.fthr)then ! needs to be on if fthr is specified + j=j+1 + kconf(j,1)=mocc_2(io) + kconf(j,2)=iv + edpt(j)=de + endif + + enddo ! virt loop + enddo ! occ loop + + + deallocate(qij,qab,qia,pia,uci) + + nci=nex + nex=k + nexpt=j + + write(*,*) + write(*,*)nex,'CSF included by energy with both thresholds.' + write(*,*) + write(*,*)nexpt,'considered in PT2.' + +c errors and warning + if(nex.lt.1) stop 'no CSF, increase energy threshold (-e option)' +! if(nex.eq.maxconf) +! . stop 'primary CSF space exceeded. use -e option!' +! if(nexpt.eq.maxconf) +! . write(*,*)'CSF PT2 space exceeded. try -p option!' + +c sort for E diag + do 141 ii = 2,nex + i = ii - 1 + k = i + pp= ed(i) + do 121 j = ii, nex + if (ed(j) .ge. pp) go to 121 + k = j + pp=ed(j) + 121 continue + if (k .eq. i) go to 141 + ed(k) = ed(i) + ed(i) = pp + do m=1,2 + ihilf=iconf(i,m) + iconf(i,m)=iconf(k,m) + iconf(k,m)=ihilf + enddo + 141 continue + +c just printout + write(*,*)'ordered frontier orbitals' + write(*,*)' eV' + j=max(1,no-10) + do i=j,no + write(*,'(i4,F10.3,F8.1)') i,epsi(i)*27.21139 + enddo + write(*,*) + j=min(moci,no+11) + do i=no+1,j + write(*,'(i4,F10.3,F8.1)') i,epsi(i)*27.21139 + enddo + + open(unit=70,file='qii',form='unformatted',status='old') + open(unit=72,file='qaa',form='unformatted',status='old') + open(unit=74,file='qia',form='unformatted',status='old') + allocate(qij(ncent,no),qab(ncent,nv),qia(ncent,no*nv)) + + Do i=1, no + read(70)qij(1:ncent,i) + enddo + Do i=1, nv + read(72)qab(1:ncent,i) + enddo + Do i=1, no + Do j=no+1, moci + ij=(i-1)*nv+j-no + read(74)qia(1:ncent,ij) + enddo + enddo + close(70,status='delete') + close(72) + close(74) + + write(*,*) + write(*,*)' lowest CSF states' + write(*,*)' eV nm excitation i->a eV' + do i=1,min(nex,25) + io=iconf(i,1) + iv=iconf(i,2) + q1(1:ncent)=qij(1:ncent,io) + jii=integral(q1,q1,gamj,ncent) + k=iv-no + q2(1:ncent)=qab(1:ncent,k) + ej=integral(q1,q2,gamj,ncent) + jaa=integral(q2,q2,gamj,ncent) + l=nv*(io-1)+k + q1(1:ncent)=qia(1:ncent,l) + ek=integral(q1,q1,gamk,ncent) +! de is now the Kia shift + de=0 + loc=ej/sqrt(jii*jaa) ! locality + if(dokshift) call kshift_to_ediag(de,ek) + write(*,14) i,27.211*ed(i), + . 1.d+7/(ed(i)*2.19474625d+5),iconf(i,1:2), + . 27.211*(epsi(iv)-epsi(io)),27.211*ej,27.211*ek,27.211*de,loc + enddo + + deallocate(q1,q2,q3,qij,qab,qia) + 14 format(i5,f6.2,f8.1, 5x,i4,' ->',i4,5x,'gap,J,K:',3f8.3, + . 3x,'Kshft:',f8.3,2x,'locality:',f6.3,E12.5) +! call cpu_time(hilf) +! write(*,*) 'time elapsed:',hilf-time + + write(*,*) + write(*,*)'selecting CSF ...' + if(pt_off)then + deallocate(edpt,kconf) + nroot=nex + nci=nex + write(*,*)nci,'CSF in total.' + else + call ptselect_rw(nex,ncent,no,nv,nexpt,maxconf,iconf,kconf, + . ak,ax,ed,edpt,gamj,gamk,thrp,new,moci) + deallocate(edpt,kconf) + +c nroot at this point is the number of primary CSF. The +c number of roots in the range 0-thr (as desired) is not +c known but will be determined by the diag routine. + nroot=nex + write(*,*)new,'CSF included by PT.' + nci=nex+new + write(*,*)nci,'CSF in total.' + endif +! call cpu_time(hilf) +! write(*,*) 'time elapsed:',hilf-time + if(rpachk) then +************************** +c Obtional RPA procedure * +************************** + write(*,*) 'sTD-DFT procedure...' + write(*,*) 'setting up A+B and A-B matrices' + +c allocate A+B and A-B in packed form + allocate( apb(nci*(nci+1)/2),ambsqr(nci*(nci+1)/2), + . stat=ierr ) + if(ierr.ne.0)stop 'allocation failed for A+B or A-B' + + call rrpamat_rw(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed,gamj + . ,gamk,apb,ambsqr,moci) + +***************************** +c Linear Response functions * +***************************** + if(optrota)then + call cpu_time(start_time) + allocate( amb(nci*(nci+1)/2), stat=ierr ) + if(ierr.ne.0)stop 'allocation failed for A-B' + open(unit=53,file='amb',form='unformatted',status='old') + read(53) amb + close(53,status='delete') + if(velo_OR==.false.)call optrot(nci,apb,amb,iconf,maxconf, + .xl,yl,zl,moci,no,nv,xm,ym,zm,xmolw) + if(velo_OR==.true.)call optrot_velo(nci,apb,amb,iconf,maxconf, + .xv,yv,zv,moci,no,nv,xm,ym,zm,xmolw) + call cpu_time(end_time) + print '("Opt. Rot. Time = ",f12.2," minutes.")' + . ,(end_time-start_time)/60.0 + if(nto)then + nnto=num_freq + allocate(uci(nci,nnto)) + write(*,*) + write(*,*)'==================================================== + .==================' + write(*,*)' Welcome in print NROs + . program' + write(*,*)'==================================================== + .==================' + write(*,*) + Do i=1,3 + if(i==1)write(*,*)'X axis' + if(i==2)write(*,*)'Y axis' + if(i==3)write(*,*)'Z axis' + Do ii=1,nnto + write(dummy,'(i1,a,i0)')i,'-',ii + open(unit=14,file=dummy) + read(14,*)uci(:,ii) + close(14,status='delete') + enddo + call print_nto_resp_new(uci,ca,moci,nci,nnto,nao,iconf,maxconf, + .no,nv,i,xm,ym,zm,.true.) + enddo + endif + print '("sTD-DFT_dual Time = ",f12.2," minutes.")' + . ,(end_time-stda_time)/60.0 + CALL EXIT(STATUS) + endif + if(resp) then + if(triplet) stop 'not available' + call cpu_time(start_time) + allocate( amb(nci*(nci+1)/2), stat=ierr ) + if(ierr.ne.0)stop 'allocation failed for A-B' + open(unit=53,file='amb',form='unformatted',status='old') + read(53) amb + close(53,status='delete') + + call lresp1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, + . no,nv) + + call cpu_time(end_time) + print '("Lresp Time = ",f12.2," minutes.")' + . ,(end_time-start_time)/60.0 + +! call lresp1_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, +! . no,nv) +! +! call cpu_time(end_time) +! print '("Lresp Time = ",f12.2," minutes.")' +! . ,(end_time-start_time)/60.0 + print '("sTD-DFT-rw_dual Time = ",f12.2," minutes.")' + . ,(end_time-stda_time)/60.0 + CALL EXIT(STATUS) + endif + + if(aresp) then + if(triplet) stop 'not available' + call cpu_time(start_time) + allocate( amb(nci*(nci+1)/2), stat=ierr ) + if(ierr.ne.0)stop 'allocation failed for A-B' + open(unit=53,file='amb',form='unformatted',status='old') + read(53) amb + close(53,status='delete') + + call lresp(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, + . no,nv) + + call cpu_time(end_time) + print '("Lresp Time = ",f12.2," minutes.")' + . ,(end_time-start_time)/60.0 + if(nto)then + nnto=num_freq+1 + allocate(uci(nci,nnto)) + write(*,*) + write(*,*)'==================================================== + .==================' + write(*,*)' Welcome in print NROs + . program' + write(*,*)'==================================================== + .==================' + write(*,*) + Do i=1,3 + if(i==1)write(*,*)'X axis' + if(i==2)write(*,*)'Y axis' + if(i==3)write(*,*)'Z axis' + Do ii=1,nnto + write(dummy,'(i1,a,i0)')i,'-',ii + open(unit=14,file=dummy) + read(14,*)uci(:,ii) + close(14,status='delete') + enddo + call print_nto_resp(uci,ca,moci,nci,nnto,nao,iconf,maxconf,no,nv,i + .,xl,yl,zl,.false.) + enddo + endif +! call lresp_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, +! . no,nv) +! call lresp_noinv1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, +! . no,nv) +! +! call cpu_time(end_time) +! print '("Lresp Time = ",f12.2," minutes.")' +! . ,(end_time-start_time)/60.0 + print '("sTD-DFT-rw_dual Time = ",f12.2," minutes.")' + . ,(end_time-stda_time)/60.0 + CALL EXIT(STATUS) + endif + + + +c big arrays not needed anymore + deallocate(ed) +! call prmat4(6,ambsqr,nci,0,'A-B^0.5') + +************************************************************************************ +! if eigenvectors in TM format wanted for GGAs, this is done here (not so nice) +************************************************************************************ + ggavec=.false. + if (ax.eq.0.0d0.and.eigvec) then + open(unit=39,file='TmPvEcInFo',status='replace') + ! print to temporary file + if(triplet) then + write(39,*) 1 + else + write(39,*) 0 + endif + write(39,*) nvec,nmo,jhomo + do i=1,nmo + write(39,*) vecchk(i) + enddo + do i=1,nci + write(39,*) iconf(i,1),iconf(i,2) + enddo + close(39) + ggavec=.true. + eigvec=.false. + endif +************************************************************************************ + + allocate( eci(nci) ,stat=ierr) + if(ierr.ne.0)stop 'allocation failed for eigenvalue vector' + allocate(hci(nci,nci),uci(nci,nci),stat=ierr) + if(ierr.ne.0)stop 'allocation failed for eigenvector matrix' + + +c call sRPA routine (solve RPA problem) +c uci is now X, hci is Y + call srpapack(nci,thr,ambsqr,apb,eci,uci,hci,info,ggavec) + if(info.lt.1) stop 'internal error in diag' + nroot=info + info=0 + + +! if(resp)then +! +! call pol_sos(nroot,nci,eci,uci,hci,xl,yl,zl,moci, +! .maxconf,iconf,ak) +! +! +! endif + +***************************** +c Lin. Response func. 2PA * +***************************** + if(TPA)then + if(triplet) stop 'not available' + call cpu_time(start_time) + allocate( amb(nci*(nci+1)/2), stat=ierr ) + if(ierr.ne.0)stop 'allocation failed for A-B' + open(unit=53,file='amb',form='unformatted',status='old') + read(53) amb + close(53) + + call lresp_2PA_SP(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, + . no,nv,eci,uci,hci,nroot) + + call cpu_time(end_time) + print '("Lresp Time = ",f12.2," minutes.")' + . ,(end_time-start_time)/60.0 + +! call lresp_2PA_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, +! . no,nv,eci,uci,hci,nroot) +! +! call cpu_time(end_time) +! print '("Lresp Time = ",f12.2," minutes.")' +! . ,(end_time-start_time)/60.0 + + print '("sTD-DFT-rw Time = ",f12.2," minutes.")' + . ,(end_time-stda_time)/60.0 + write(*,*) + CALL EXIT(0) !important because vectors are not normalized the same way + endif + + deallocate(apb,ambsqr) +!******************************************************************************** + open(unit=53,file='amb',form='unformatted',status='old') + close(53,status='delete') + else + +!******************************************************************************** +cccccccccccccccccccccccccc +c standard TDA procedure c +cccccccccccccccccccccccccc + +!******************************************************************************** +! construct ( 0.5 * B ) for X trafo (velocity correction) and print to file * +!******************************************************************************** + if(velcorr) then + call rtdacorr_rw(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed + . ,gamj,gamk,moci) + endif +!******************************************************************************** + + allocate( hci(nci,nci), stat=ierr ) + if(ierr.ne.0)stop 'allocation failed for TDA matrix' + write(*,*)'calculating TDA matrix ...' + call rtdamat_rw(nci,ncent,no,nv,maxconf,iconf,ak,ax,ed,gamj + . ,gamk,hci,moci) + deallocate(gamj,gamk) +! call prmat4(6,hci,nci,nci,'A-Matrix') +!******************************************************************************** + +c big arrays not needed anymore + deallocate(ed) + + write(*,*)'diagonalizing ...' + write(*,'('' estimated time (min) '',f8.2)') + . float(nci)**2*float(nroot)/8.d+8/60. + +c if LAPACK does not work +c allocate(eci(nci),uci(nci,nroot), +c . stat=ierr) +c call sHQRII(hci,nci,nroot,eci,uci) + +c faster by a factor of 2-3 + lwork =26*nci + liwork=10*nci +c we allocate uci with nci (and not with nroot) as save +c choice (other values gave segfaults) + nroot=min(nci,int(1.5*nroot)) + allocate(eci(nci),uci(nci,nci),work(lwork), + . iwork(liwork),isuppz(nci)) + if(ierr.ne.0)stop 'allocation failed for TDA matrix diag' + + vl=0 + vu=thr + call ssyevr('V','V','U',nci,hci,nci,vl,vu,il,iu,1.e-6, + . nfound,eci,uci,nci,isuppz, + . work,lwork,iwork,liwork,info) + + nroot=nfound + if(nfound.lt.1) stop 'internal error in diag' + +c call prmat4(6,uci,nci,nci,'uci') + +!! internal check for orthonormality +! hci=0.0 +! call sgemm('T','n',nci,nroot,nci,1.0,uci,nci,uci,nci,0.0, +! . hci,nci) +! do i=1,min(12,nroot) +! write(*,'(12f10.6)') (hci(j,i),j=1,min(12,nroot)) +! enddo +! write(*,*) +! do i=max(1,nroot-11),nroot +! write(*,'(12f10.6)') (hci(j,i),j=max(1,nroot-11),nroot) +! enddo +!!!! + + endif + + write(*,'(i5,'' roots found, lowest/highest eigenvalue : '', + .2F8.3,i4)')nroot,eci(1)*27.21139,eci(nroot)*27.21139,info + if(info.gt.0) stop 'diag error (ssyevr)' + + allocate(umerk(14,nroot)) +c contract WF with MO integrals for intensities + p23= 2.0d0/3.0d0 + aksqrt=sqrt(ak) + +! if aniso, store and print the x,y,z-resolved data + if(.not.velcorr.and.aniso) then + allocate(umrkx(4,nroot),umrky(4,nroot),umrkz(4,nroot),stat=ierr) + if(ierr.ne.0) stop 'error in xyz-umerk alloc' + umrkx=0.0d0 + umrky=0.0d0 + umrkz=0.0d0 + endif + +! if desired, print out data for exciton coupling, i.e., transition moments + if(printexciton) then + open(unit=27,file='tda.exc') + write(27,*)ncent,nroot + write(27,'(a)',advance='yes')'$coord' + ihilf=0 + dummy=' ' + write(dummy,'(a)')'(x,f14.8,x,f14.8,x,f14.8,x,i0)' + call cofc(ncent,xyz,coc) + do i=1,ncent + write(27,dummy) xyz(1:3,i)-coc(1:3),nint(xyz(4,i)) + enddo + write(27,'(a)',advance='yes')'$states' + endif + allocate(q1(ncent)) + alp_real=0.0d0 + sumf=0.0d0 + allocate(rvp(nroot)) + rvp=0.0d0 +c loop over excited states + do i=1,nroot + de=dble(eci(i)) + ef=1.0d0/(de+1.0d-8) + xlu=0.0d0 + ylu=0.0d0 + zlu=0.0d0 + xmu=0.0d0 + ymu=0.0d0 + zmu=0.0d0 + xvu=0.0d0 + yvu=0.0d0 + zvu=0.0d0 + xms=0.0d0 + yms=0.0d0 + zms=0.0d0 + l=0 + umax=-1 + kmem=1 + q1=0.0 +c loop over CSF + do j=1,nci + io=iconf(j,1) + iv=iconf(j,2) + idum1=max(io,iv) + idum2=min(io,iv) + ij=idum2+idum1*(idum1-1)/2 + uu=dble(uci(j,i)) + pp=dble(uci(j,i)) + if(rpachk)then + uu=uu+dble(hci(j,i)) + pp=pp-dble(hci(j,i)) + endif + if(dabs(uu*pp).gt.umax)then + umax=uu*pp + imax=io + jmax=iv + kmem=j + endif + xlu=xlu+xl(ij)*uu + ylu=ylu+yl(ij)*uu + zlu=zlu+zl(ij)*uu + xvu=xvu+xv(ij)*pp + yvu=yvu+yv(ij)*pp + zvu=zvu+zv(ij)*pp + xmu=xmu+xm(ij)*pp + ymu=ymu+ym(ij)*pp + zmu=zmu+zm(ij)*pp + if(.not.velcorr.and.printexciton) then + l=(io-1)*nv+(iv-no) + q1(1:ncent)=q1(1:ncent)+qia(1:ncent,l)*real(uu) + endif + enddo + + ! multiply with factor from spin-integration + xlu=xlu*aksqrt + ylu=ylu*aksqrt + zlu=zlu*aksqrt + xvu=xvu*aksqrt + yvu=yvu*aksqrt + zvu=zvu*aksqrt + xmu=xmu*aksqrt + ymu=ymu*aksqrt + zmu=zmu*aksqrt + +c polarizability + alp_real(1)=alp_real(1)+xlu*xlu*ef + alp_real(2)=alp_real(2)+xlu*ylu*ef + alp_real(3)=alp_real(3)+ylu*ylu*ef + alp_real(4)=alp_real(4)+xlu*zlu*ef + alp_real(5)=alp_real(5)+ylu*zlu*ef + alp_real(6)=alp_real(6)+zlu*zlu*ef + + if(.not.velcorr.and.printexciton) then + xms=(yvu*coc(3)-zvu*coc(2)) + yms=(zvu*coc(1)-xvu*coc(3)) + zms=(xvu*coc(2)-yvu*coc(1)) + write(27,'(i5,a,x,F10.4,x,a2)') i,':',de*27.21139,'eV' + write(27,'(a2,x,f12.8,x,f12.8,x,f12.8)')'l:',xlu,ylu,zlu + write(27,'(a2,x,f12.8,x,f12.8,x,f12.8)')'p:',xvu,yvu,zvu + write(27,'(a2,x,f12.8,x,f12.8,x,f12.8)')'m:',xmu-xms,ymu-yms, + . zmu-zms + do k=1,ncent + write(27,'(f12.8)') real(aksqrt)*q1(k) ! factor of 2**0.5 arises from spin integration + enddo +! write(27,*) + endif + + xp=xlu*xlu+ylu*ylu+zlu*zlu + fl=de*p23*xp + xp=xvu*xvu+yvu*yvu+zvu*zvu + fv=ef*p23*xp + xp=xlu*xmu+ylu*ymu+zlu*zmu + rl=-235.7220d0*xp +! multiplying with ak (2=singlet excitation -> restricted case) is already included in moments: see book by Harada & Nakanishi +! recalculated value for Rot with recent CODATA values and changed it (used to be 235.730) +! the factor is the conversion from e*a0*mu_b in atomic units to 10^40 cgs (m_b is the Bohr magneton and a0 the Bohr radius) + xp=xvu*xmu+yvu*ymu+zvu*zmu + rv=-235.7220d0*xp*ef + rvp(i)=rv +c sum rule + sumf=sumf+fl + + umerk(1,i)=de + umerk(2,i)=fl + umerk(3,i)=fv + umerk(4,i)=rl + umerk(5,i)=rv + umerk(6,i)=dble(uci(kmem,i)) + if(rpachk) umerk(6,i)=dble(uci(kmem,i))**2-dble(hci(kmem,i))**2 + umerk(7,i)=imax + umerk(8,i)=jmax +! now find 2nd largest contribution + umax=-1 + lmem=1 + do j=1,nci + uu=dble(uci(j,i)) + pp=dble(uci(j,i)) + if(rpachk)then + uu=uu+dble(hci(j,i)) + pp=pp-dble(hci(j,i)) + endif + if((uu*pp).gt.umax.and.j.ne.kmem)then + umax=uu*pp + imax=iconf(j,1) + jmax=iconf(j,2) + lmem=j + endif + enddo + umerk(9,i) =dble(uci(lmem,i)) + if(rpachk) umerk(9,i)=dble(uci(lmem,i))**2-dble(hci(lmem,i))**2 + umerk(10,i)=imax + umerk(11,i)=jmax + umax=-1 +! now find 3rd largest contribution + do j=1,nci + uu=dble(uci(j,i)) + pp=dble(uci(j,i)) + if(rpachk)then + uu=uu+dble(hci(j,i)) + pp=pp-dble(hci(j,i)) + endif + if((uu*pp).gt.umax.and.j.ne.kmem.and.j.ne.lmem)then + umax=uu*pp + imax=iconf(j,1) + jmax=iconf(j,2) + jmem=j + endif + enddo + umerk(12,i)=dble(uci(jmem,i)) + if(rpachk)umerk(12,i)=dble(uci(jmem,i))**2-dble(hci(jmem,i))**2 + umerk(13,i)=imax + umerk(14,i)=jmax + + if(.not.velcorr.and.aniso) then + sss=de*2.0d0 + umrkx(1,i)=xlu*xlu*sss + umrky(1,i)=ylu*ylu*sss + umrkz(1,i)=zlu*zlu*sss + sss=ef*2.0d0 + umrkx(2,i)=xvu*xvu*sss + umrky(2,i)=yvu*yvu*sss + umrkz(2,i)=zvu*zvu*sss + sss=-235.7220d0 + umrkx(3,i)=xlu*xmu*sss + umrky(3,i)=ylu*ymu*sss + umrkz(3,i)=zlu*zmu*sss + sss=-235.7220d0*ef + umrkx(4,i)=xvu*xmu*sss + umrky(4,i)=yvu*ymu*sss + umrkz(4,i)=zvu*zmu*sss + endif + enddo + + +c sort (output) +c do 140 ii = 2,nroot +c i = ii - 1 +c k = i +c pp= umerk(1,i) +c do 120 j = ii, nroot +c if (umerk(1,j) .ge. pp) go to 120 +c k = j +c pp=umerk(1,j) +c 120 continue +c if (k .eq. i) go to 140 +c umerk(1,k) = umerk(1,i) +c umerk(1,i) = pp +c do m=2,11 +c hilf=umerk(m,i) +c umerk(m,i)=umerk(m,k) +c umerk(m,k)=hilf +c enddo +c 140 continue + + 11 format(i5,f9.3,f8.1,2f11.4,3x,3(F6.2,'(',i4,'->',i4,')')) + 12 format(i5,f6.2,f8.1, 5x,i4,' ->',i4,5x,'gap,J,K:',3f8.3, + . 3x,'Kshft:',f8.3) + 13 format( 41x,f8.3,13x,f8.3) + + if(.not.rpachk) deallocate(hci) + + + if(.not.velcorr) then + + write(*,*)'writing spectral data to tda.dat ...' + call print_tdadat(nroot,xmolw,eci,umerk(2:5,:),thr,'tda.dat') + + if(aniso) then + write(*,*)'writing anisotropic data ...' + write(*,*)'...tdax.dat' + call print_tdadat(nroot,xmolw,eci,umrkx(1:4,:),thr,'tdax.dat') + write(*,*)'...tday.dat' + call print_tdadat(nroot,xmolw,eci,umrky(1:4,:),thr,'tday.dat') + write(*,*)'...tdaz.dat' + call print_tdadat(nroot,xmolw,eci,umrkz(1:4,:),thr,'tdaz.dat') + deallocate(umrkx,umrky,umrkz) + write(*,*)'data given such that f = (f_x + f_y + f_z)/3' + write(*,*)' and R = R_x + R_y + R_z' + endif + else + ! if velocity correction is on, get improved rotatory strengths + if (printexciton) then + call apbtrafoexc(nci,nroot,uci,eci,xl,yl,zl,xv,yv,zv,xm,ym,zm + . ,xmolw,no,nv,coc,ncent,qia,maxconf,iconf,ak,rvp) + else + call apbtrafo(nci,nroot,uci,eci,xl,yl,zl,xv,yv,zv,xm,ym,zm + . ,xmolw,maxconf,iconf,ak,rvp) + endif + do i=1,nroot + umerk(5,i)=rvp(i) + enddo + endif + + if(printexciton) then + deallocate(qia) + close(27) + endif + + +c output + write(*,*) + write(*,*) + .'excitation energies, transition moments and TDA amplitudes' + if(velcorr) then + write(*,*) 'state eV nm fL Rv(corr)' + else + write(*,*) 'state eV nm fL Rv' + endif + do i=1,nroot + ec=umerk(1,i) + write(*,11) + . i,ec*27.21139, + . 1.d+7/(ec*2.19474625d+5),umerk(2,i),umerk(5,i) + . ,umerk(6,i),idint(umerk(7,i)),idint(umerk(8,i)) + . ,umerk(9,i),idint(umerk(10,i)),idint(umerk(11,i)) + . ,umerk(12,i),idint(umerk(13,i)),idint(umerk(14,i)) + enddo + + alp_real=alp_real*2.0d0 + call prmat(6,alp_real,3,0,'alpha tensor') + write(*,*) 'trace alpha_L[0] / au:', + .(alp_real(1)+alp_real(3)+alp_real(6))/3.d0 + write(*,*) 'sum rule f_L ',sumf + + call sosor(nroot,xmolw,eci,rvp) + deallocate(rvp,q1) + +***************************** +c Lin. Response func. ESA * +***************************** + if(ESA)then + if(triplet) stop 'not available' + ! Unrelaxed state-to-state transition dipole moments + call cpu_time(start_time) + if(rpachk) then + call lresp_ESA(nci,iconf,maxconf,xl,yl,zl,moci, + . no,nv,eci,uci,hci,nroot,xmolw,thr) + call cpu_time(end_time) + print '("Lresp Time = ",f12.2," minutes.")' + . ,(end_time-start_time)/60.0 + print '("sTD-DFT_rw_dual Time = ",f12.2," minutes.")' + . ,(end_time-stda_time)/60.0 + else + call lresp_ESA_tda(nci,iconf,maxconf,xl,yl,zl,moci, + . no,nv,eci,uci,nroot,xmolw,thr) + call cpu_time(end_time) + print '("Lresp Time = ",f12.2," minutes.")' + . ,(end_time-start_time)/60.0 + print '("sTDA Time = ",f12.2," minutes.")' + . ,(end_time-stda_time)/60.0 + endif + write(*,*) + !CALL EXIT([STATUS]) + endif + +! call hyperpol_sos(nroot,nci,eci,uci,hci,xl,yl,zl,moci, +! .maxconf,iconf,no,nv) !to test the moments +! call tpa_sos(nroot,nci,eci,uci,hci,xl,yl,zl,moci, +! .maxconf,iconf,no,nv) !idem, it gives also information about how lresp relaxes + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! optional: print eigenvectors in TM format +! Write $eigenpairs to scratch file + if (eigvec) then + ihilf=0 ! use as switch for output + if(triplet) ihilf=1 + + open(unit=39,file='TmPvEcInFo',status='replace') + ! print to temporary file + write(39,*) ihilf + write(39,*) nvec,nmo,jhomo + do i=1,nmo + write(39,*) vecchk(i) + enddo + do i=1,nci + write(39,*) iconf(i,1),iconf(i,2) + enddo + close(39) + deallocate(vecchk) + if (rpachk) then + call printvecrpa(nci,nroot,uci,hci,eci) ! RPA vectors + deallocate(hci) + else + call printvectda(rpachk,nci,nroot,uci,eci) ! TDA vectors + endif + endif + + if(nto)then + if(rpachk)then + call print_nto_rpa(uci,hci,ca,moci,nci,nroot,nao,iconf, + . maxconf,no,nv) + else + + call print_nto(uci,ca,moci,nci,nroot,nao,iconf,maxconf,no,nv) + endif + endif + + deallocate(uci) + + if(rpachk) then + write(*,*) 'sTD-DFT-rw_dual done.' + else + write(*,*) 'sTDA-rw_dual done.' + endif + +!!! old fitting part +!c used for fitting + inquire(file='.REF',exist=ex) + if(.not.ex) return + open(unit=27,file='.REF') + open(unit=28,file='.OUT') + read(27,*) i,k + + if(k.eq.1)then +c take only bright ones + read(27,*) hilf + do j=1,nroot + if(umerk(2,j).gt.0.03)then + write(28,'(4f12.6)') + . (umerk(1,j)*27.211-hilf),hilf,umerk(1,j)*27.211,umerk(2,j) + exit + endif + enddo + elseif(k.eq.2)then +c take only very bright ones + read(27,*) hilf + do j=1,nroot + if(umerk(2,j).gt.0.2)then + write(28,'(4f12.6)') + . (umerk(1,j)*27.211-hilf),hilf,umerk(1,j)*27.211,umerk(2,j) + exit + endif + enddo + elseif(k.eq.3)then +c take only very bright CD ones + read(27,*) hilf + do j=1,nroot + if(abs(umerk(5,j)).gt.100)then + write(28,'(4f12.6)') + . (umerk(1,j)*27.211-hilf),hilf,umerk(1,j)*27.211,umerk(5,j) + exit + endif + enddo + else + do j=1,i + read(27,*) hilf + if(hilf.gt.0.01) + . write(28,'(4f12.6)') + . (umerk(1,j)*27.211-hilf),hilf,umerk(1,j)*27.211,umerk(2,j) + enddo + endif + + deallocate(iconf,umerk) + + close(27) + close(28) + + end + + + + + diff --git a/stda.f b/stda.f old mode 100644 new mode 100755 index f1b76d8..6bc2bd9 --- a/stda.f +++ b/stda.f @@ -732,6 +732,31 @@ SUBROUTINE stda(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, call cpu_time(end_time) print '("Opt. Rot. Time = ",f12.2," minutes.")' . ,(end_time-start_time)/60.0 + if(nto)then + nnto=num_freq + allocate(uci(nci,nnto)) + write(*,*) + write(*,*)'==================================================== + .==================' + write(*,*)' Welcome in print NROs + . program' + write(*,*)'==================================================== + .==================' + write(*,*) + Do i=1,3 + if(i==1)write(*,*)'X axis' + if(i==2)write(*,*)'Y axis' + if(i==3)write(*,*)'Z axis' + Do ii=1,nnto + write(dummy,'(i1,a,i0)')i,'-',ii + open(unit=14,file=dummy) + read(14,*)uci(:,ii) + close(14,status='delete') + enddo + call print_nto_resp_new(uci,ca,moci,nci,nnto,nao,iconf,maxconf, + .no,nv,i,xm,ym,zm,.true.) + enddo + endif print '("sTD-DFT Time = ",f12.2," minutes.")' . ,(end_time-stda_time)/60.0 CALL EXIT(STATUS) @@ -778,7 +803,31 @@ SUBROUTINE stda(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, call cpu_time(end_time) print '("Lresp Time = ",f12.2," minutes.")' . ,(end_time-start_time)/60.0 - + if(nto)then + nnto=num_freq+1 + allocate(uci(nci,nnto)) + write(*,*) + write(*,*)'==================================================== + .==================' + write(*,*)' Welcome in print NROs + . program' + write(*,*)'==================================================== + .==================' + write(*,*) + Do i=1,3 + if(i==1)write(*,*)'X axis' + if(i==2)write(*,*)'Y axis' + if(i==3)write(*,*)'Z axis' + Do ii=1,nnto + write(dummy,'(i1,a,i0)')i,'-',ii + open(unit=14,file=dummy) + read(14,*)uci(:,ii) + close(14,status='delete') + enddo + call print_nto_resp(uci,ca,moci,nci,nnto,nao,iconf,maxconf,no,nv,i + .,xl,yl,zl,.false.) + enddo + endif ! call lresp_noinv(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, ! . no,nv) ! call lresp_noinv1(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, @@ -858,7 +907,7 @@ SUBROUTINE stda(ncent,nmo,nao,xyz,c,eps,occ,iaoat,thr,thrp, read(53) amb close(53) - call lresp_2PA(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, + call lresp_2PA_SP(nci,apb,amb,iconf,maxconf,xl,yl,zl,moci, . 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