Commit 2e8c2ff6 by Gregor Michalicek

Changing the solution for last commit

`(I think neigd2 actually has a different use than I thought)`
parent 0c09c105
 ... ... @@ -263,6 +263,10 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts dimension%neigd = dimension%nvd + atoms%nlotot END IF IF(dimension%neigd.GT.(dimension%nvd + atoms%nlotot)) THEN dimension%neigd = dimension%nvd + atoms%nlotot END IF obsolete%lepr = 0 IF (noco%l_noco) dimension%neigd = 2*dimension%neigd ... ...
 ... ... @@ -198,7 +198,7 @@ CONTAINS CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,inDen) #endif dimension%neigd2 = MIN(dimension%neigd,dimension%nbasfcn) dimension%neigd2 = dimension%neigd IF (noco%l_soc) dimension%neigd2 = dimension%neigd*2 !HF ... ...
 ... ... @@ -279,10 +279,17 @@ #endif CALL ylmnorm_init(max(atoms%lmaxd, 2*hybrid%lexp)) CALL gaunt_init(max(atoms%lmaxd+1, 2*hybrid%lexp)) ! !--> determine more dimensions ! DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nat*atoms%nlod*(2*atoms%llod+1) atoms%nlotot = 0 DO n = 1, atoms%ntype DO l = 1,atoms%nlo(n) atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 ) ENDDO ENDDO DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nlotot DIMENSION%lmd = atoms%lmaxd* (atoms%lmaxd+2) DIMENSION%lmplmd = (DIMENSION%lmd* (DIMENSION%lmd+3))/2 ... ... @@ -297,13 +304,6 @@ ! domain of carge density fftibox into stars CALL prp_qfft_map(stars,sym,input,stars%igq2_fft,stars%igq_fft) atoms%nlotot = 0 DO n = 1, atoms%ntype DO l = 1,atoms%nlo(n) atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 ) ENDDO ENDDO !-t3e !-odim oneD%odd%nq2 = oneD%odd%n2d ... ...
 ... ... @@ -38,7 +38,7 @@ CONTAINS INTEGER n REAL rdum ! .. Local Arrays .. INTEGER i(43),ierr(3) INTEGER i(45),ierr(3) REAL r(34) LOGICAL l(45) ! .. ... ... @@ -58,6 +58,7 @@ CONTAINS i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp i(35)=hybrid%bands1 ; i(36)=input%maxiter ; i(37)=input%imix ; i(38)=banddos%orbCompAtom i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z; i(43)=sliceplot%iplot i(44)=atoms%nlotot,i(45)=dimension%neigd r(1)=cell%omtil ; r(2)=cell%area ; r(3)=vacuum%delz ; r(4)=cell%z1 ; r(5)=input%alpha r(6)=sliceplot%e1s ; r(7)=sliceplot%e2s ; r(8)=noco%theta; r(9)=noco%phi; r(10)=vacuum%tworkf ... ... @@ -94,6 +95,7 @@ CONTAINS atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42) ;sliceplot%iplot=i(43) input%coretail_lmax=i(2) ; input%kcrel=i(39) stars%kimax=i(25);stars%kimax2=i(26) atoms%nlotot=i(44);dimension%neigd=i(45) ! CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr) input%minDistance=r(29) ; obsolete%chng=r(30) ... ...
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