1c 2c Print calculation information 3c HVD, NG: 2012 4c 5 subroutine tddft_grad_print_info(luout,nroots,iroots, 6 + nsroots,isroots,ntroots,itroots,title) 7c 8 implicit none 9c 10#include "global.fh" 11c 12c Inputs: 13 character*(*) title ! the job title 14c 15 integer luout ! the output unit 16 integer nroots ! the number of unrestricted roots 17 integer iroots(nroots) ! the unrestricted roots 18 integer nsroots ! the number of singlet roots 19 integer isroots(nsroots) ! the singlet roots 20 integer ntroots ! the number of triplet roots 21 integer itroots(ntroots) ! the triplet roots 22c 23c Local: 24c 25 integer i 26 character*32 pname 27c 28 pname="tddft_grad_print_info: " 29c 30 if (ga_nodeid().ne.0) return 31 if (title .ne. ' ') then 32 call util_print_centered(luout, title, 40, .false.) 33 write(luout,*) 34 write(luout,*) 35 endif 36 write(luout,*)'Calculated gradients of:' 37 if (nroots.gt.0) then 38 write(luout,"(' Number of Unrestricted roots ',i3)")nroots 39 write(luout,"(' Unrestricted roots ',$)") 40 do i = 1, nroots 41 write(luout,"(i4,$)")iroots(i) 42 enddo 43 write(luout,*) 44 else 45 if (nsroots+ntroots.gt.0) then 46 if (nsroots.gt.0) then 47 write(luout,"(' Number of Singlet roots ',i3)")nsroots 48 write(luout,"(' Singlet roots ',$)") 49 do i = 1, nsroots 50 write(luout,"(i4,$)")isroots(i) 51 enddo 52 write(luout,*) 53 endif 54 if (ntroots.gt.0) then 55 write(luout,"(' Number of Triplet roots ',i3)")ntroots 56 write(luout,"(' Triplet roots ',$)") 57 do i = 1, ntroots 58 write(luout,"(i4,$)")itroots(i) 59 enddo 60 write(luout,*) 61 endif 62 else 63 write(luout,*)'No roots whatsoever ...' 64 endif 65c 66 endif ! ga_nodeid() 67c 68 end 69c $Id$ 70