From b1f34aef6a78087457b9496afc8d2727c47c4956 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Wed, 9 Feb 2022 13:39:28 +0100 Subject: [PATCH] Added mpis.f file. The file mpis.f was updated to be compatible with Python bindings. The module CORREXP_MOD was created and is now allocated in memalloc/allocation.f. The parameter NLMM was added to dim_mod.f. --- src/msspec/spec/fortran/memalloc/allocation.f | 1 + src/msspec/spec/fortran/memalloc/dim_mod.f | 2 + src/msspec/spec/fortran/memalloc/modules.f | 14 + .../fortran/phd_ce_noso_nosp_nosym/mpis.f | 280 ++++++++++++++++++ 4 files changed, 297 insertions(+) create mode 100644 src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/mpis.f diff --git a/src/msspec/spec/fortran/memalloc/allocation.f b/src/msspec/spec/fortran/memalloc/allocation.f index ce93641..11ebe7e 100644 --- a/src/msspec/spec/fortran/memalloc/allocation.f +++ b/src/msspec/spec/fortran/memalloc/allocation.f @@ -175,6 +175,7 @@ CALL ALLOC_C_G() CALL ALLOC_C_G_A() CALL ALLOC_C_G_M() + CALL ALLOC_CORREXP() CALL ALLOC_DEXPFAC2() CALL ALLOC_DFACTSQ() CALL ALLOC_EIGEN() diff --git a/src/msspec/spec/fortran/memalloc/dim_mod.f b/src/msspec/spec/fortran/memalloc/dim_mod.f index 7a84c04..a5392f9 100644 --- a/src/msspec/spec/fortran/memalloc/dim_mod.f +++ b/src/msspec/spec/fortran/memalloc/dim_mod.f @@ -34,6 +34,7 @@ C =============================================================== INTEGER NCG_M INTEGER N_BESS, N_GAUNT INTEGER NLTWO + INTEGER NLMM C =============================================================== CONTAINS SUBROUTINE INIT_DIM() @@ -64,5 +65,6 @@ C N_GAUNT=5*NL_M N_GAUNT=10*NL_M NLTWO=2*NL_M + NLMM=LINMAX*NGR_M END SUBROUTINE INIT_DIM END MODULE DIM_MOD diff --git a/src/msspec/spec/fortran/memalloc/modules.f b/src/msspec/spec/fortran/memalloc/modules.f index 8ec49a7..99fead6 100644 --- a/src/msspec/spec/fortran/memalloc/modules.f +++ b/src/msspec/spec/fortran/memalloc/modules.f @@ -192,6 +192,20 @@ C======================================================================= END SUBROUTINE ALLOC_COOR END MODULE COOR_MOD +C======================================================================= + MODULE CORREXP_MOD + IMPLICIT NONE + COMPLEX*16, ALLOCATABLE, DIMENSION(:,:) :: A + CONTAINS + SUBROUTINE ALLOC_CORREXP() + USE DIM_MOD + IF (ALLOCATED(A)) THEN + DEALLOCATE(A) + ENDIF + ALLOCATE(A(NLMM,NLMM)) + END SUBROUTINE ALLOC_CORREXP + END MODULE CORREXP_MOD + C======================================================================= MODULE DEBWAL_MOD IMPLICIT NONE diff --git a/src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/mpis.f b/src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/mpis.f new file mode 100644 index 0000000..4e83935 --- /dev/null +++ b/src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/mpis.f @@ -0,0 +1,280 @@ +C +C +C====================================================================== +C + SUBROUTINE MPIS(N,NLM,ITYP,IGS,JE,QI,TAU) +C +C +C This subroutine construct the correlation matrices and uses +C LU decomposition method to do the matrix inversion. +C The inverse matrix which is the contribution of a small atom group +C is kept for further use. +C +C H. -F. Zhao : 2007 +C +C Last modified (DS) : 13 May 2009 +C + USE DIM_MOD + USE COOR_MOD + USE INIT_L_MOD + USE GAUNT_C_MOD + USE TRANS_MOD + USE CORREXP_MOD +C + INTEGER NLM(NGR_M),ITYP(NGR_M),IGS(NGR_M) + COMPLEX*16 TAU(LINMAX,LINFMAX,NATCLU_M) +C + REAL QI +C + COMPLEX*16 ZEROC,ONEC,IC +C + COMPLEX*16 ATTL(0:NT_M,NATM) + COMPLEX*16 EXPJN,ATTJN + COMPLEX*16 YLM(0:NLTWO,-NLTWO:NLTWO) + COMPLEX*16 HL1(0:NLTWO) + COMPLEX*16 SUM_L,SUM_L2 + COMPLEX*16 SUM_L_A,SUM_L2_A,SUM_L_B,SUM_L2_B +C + REAL*8 FOURPI + REAL*8 XJN,YJN,ZJN,RJN,KRJN,ZDJN + REAL*8 IM_VK,RE_VK +C + INTEGER IPIV(NLMM),ONE_L,IN1 +C + COMPLEX*16 FOURPI_IC,IC_L,IC_REF,TEMP,TEMP1,TEMP2,CN1 + COMPLEX*16 AINV(NLMM,NLMM),IN(NLMM,LINFMAX) +C + DATA FOURPI /12.566370614359D0/ +C + ZEROC=(0.D0,0.D0) + ONEC=(1.D0,0.D0) + IC=(0.D0,1.D0) + IBESS=3 + FOURPI_IC=-IC*FOURPI +C + LM0=LMAX(1,JE) + LM0=MIN(LM0,LF2) + NRHS=(LM0+1)*(LM0+1) + INDJ=0 +C + NM=0 + DO I=1,N-1 + J=NLM(I)+1 + NM=NM+J*J + ENDDO + L=NLM(N) + LNMAX=L + L=(L+1)*(L+1) + NM1=NM+1 + NML=NM+L + NTYP=ITYP(N) +C + DO L=0,LNMAX + ATTL(L,N)=DCMPLX(TL(L,1,NTYP,JE)) + ENDDO + IM_VK=-DIMAG(DCMPLX(VK(JE))) + RE_VK=DBLE(VK(JE)) +C +C set up matrix blocks C((N-1)*1) and D(1*(N-1)) +C + I=IGS(N) + XN=SYM_AT(1,I) + YN=SYM_AT(2,I) + ZN=SYM_AT(3,I) +C + DO J=1,N-1 + JATL=IGS(J) + LJMAX=NLM(J) + JTYP=ITYP(J) + J1=J-1 +C + XJN=DBLE(SYM_AT(1,JATL)-XN) + YJN=DBLE(SYM_AT(2,JATL)-YN) + ZJN=DBLE(SYM_AT(3,JATL)-ZN) + RJN=DSQRT(XJN*XJN+YJN*YJN+ZJN*ZJN) + KRJN=RE_VK*RJN + ATTJN=FOURPI_IC*DEXP(IM_VK*RJN) + EXPJN=(XJN+IC*YJN)/RJN + ZDJN=ZJN/RJN + CALL SPH_HAR2(2*NL_M,ZDJN,EXPJN,YLM,LNMAX+LJMAX) + CALL BESPHE2(LNMAX+LJMAX+1,IBESS,KRJN,HL1) + DO L=0,LJMAX + ATTL(L,J)=ATTJN*DCMPLX(TL(L,1,JTYP,JE)) + ENDDO +C + II=NM + IN1=-1 + CN1=IC + JJ=0 +C + DO LN=0,LNMAX + ILN=LN*LN+LN+1 + IN1=-IN1 + CN1=-CN1*IC +C + DO MLN=-LN,LN + INDN=ILN+MLN + II=II+1 + JJ0=J1*INDJ + ONE_L=-IN1 + IC_REF=-CN1*IC +C + DO LJ=0,LJMAX + ILJ=LJ*LJ+LJ+1 + L_MIN=ABS(LJ-LN) + L_MAX=LJ+LN + ONE_L=-ONE_L + IC_REF=IC_REF*IC +C +C Case MLJ equal to zero +C + JJ1=JJ0+ILJ + IF(LJ.GE.LN) THEN + IC_L=-IC_REF + ELSE + IC_L=-ONEC/IC_REF + ENDIF +C + SUM_L=ZEROC + SUM_L2=ZEROC +C + DO L=L_MIN,L_MAX,2 + IC_L=-IC_L + IF(ABS(MLN).LE.L) THEN + TEMP=IC_L*HL1(L)*GNT(L,ILJ,INDN) + SUM_L=SUM_L+YLM(L,MLN)*TEMP + SUM_L2=SUM_L2+DCONJG(YLM(L,MLN))*TEMP + ENDIF + ENDDO +C + IF(ONE_L.EQ.-1) SUM_L2=-SUM_L2 + A(JJ1,II)=ATTL(LJ,J)*SUM_L + A(II,JJ1)=ATTJN*ATTL(LN,N)*SUM_L2 +C +C +C Case MLJ not equal to zero +C + DO MLJ=1,LJ + INDJ=ILJ+MLJ + INDJN=ILJ-MLJ + JJ1=JJ0+INDJ + JJ1N=JJ0+INDJN + MA=MLN-MLJ + MB=MLN+MLJ + IF(LJ.GE.LN) THEN + IC_L=-IC_REF + ELSE + IC_L=-ONEC/IC_REF + ENDIF +C + SUM_L_A=ZEROC + SUM_L2_A=ZEROC + SUM_L_B=ZEROC + SUM_L2_B=ZEROC +C + DO L=L_MIN,L_MAX,2 + IC_L=-IC_L + IF(ABS(MA).LE.L) THEN + TEMP1=IC_L*HL1(L)*GNT(L,INDJ,INDN) + SUM_L_A=SUM_L_A+YLM(L,MA)*TEMP1 + SUM_L2_A=SUM_L2_A+DCONJG(YLM(L,MA))*TEMP1 + ENDIF + IF(ABS(MB).LE.L) THEN + TEMP2=IC_L*HL1(L)*GNT(L,INDJN,INDN) + SUM_L_B=SUM_L_B+YLM(L,MB)*TEMP2 + SUM_L2_B=SUM_L2_B+DCONJG(YLM(L,MB))*TEMP2 + ENDIF + ENDDO +C + IF(ONE_L.EQ.-1) THEN + SUM_L2_A=-SUM_L2_A + SUM_L2_B=-SUM_L2_B + ENDIF + A(JJ1,II)=ATTL(LJ,J)*SUM_L_A + A(II,JJ1)=ATTJN*ATTL(LN,N)*SUM_L2_A + A(JJ1N,II)=ATTL(LJ,J)*SUM_L_B + A(II,JJ1N)=ATTJN*ATTL(LN,N)*SUM_L2_B + ENDDO +C +C + ENDDO + JJ=JJ0+INDJ +C + ENDDO + ENDDO +C + JJ=JJ-INDN +C + ENDDO +C +C add B to A +C + DO I=NM1,NML + DO J=NM1,NML + IF(J.EQ.I) THEN + A(J,I)=ONEC + ELSE + A(J,I)=ZEROC + ENDIF + ENDDO + ENDDO +C +C construct AINV +C + DO I=1,NML + DO J=1,NML + AINV(J,I)=A(J,I) + ENDDO + ENDDO +C +C +C matrix inversion(ax=b) +C + CALL ZGETRF(NML,NML,AINV,NLMM,IPIV,INFO1) + IF(INFO1.NE.0) THEN + WRITE(6,*) ' ---> INFO1 =',INFO1 + ELSE +C + DO I=1,NRHS + DO J=1,NML + IF(J.EQ.I) THEN + IN(J,I)=(1.D0,0.D0) + ELSE + IN(J,I)=(0.D0,0.D0) + ENDIF + ENDDO + ENDDO +C + CALL ZGETRS('N',NML,NRHS,AINV,NLMM,IPIV,IN,NLMM,INFO) + IF(INFO.NE.0) THEN + WRITE(6,*) ' ---> INFO =',INFO + ENDIF + ENDIF +C +C sum of tau +C + KLIN=0 + DO K=1,N + KATL=IGS(K) + LMK=NLM(K) + INDKM=(LMK+1)*(LMK+1) +C + DO INDJ=1,NRHS +C + DO INDK=1,INDKM + KLIN=KLIN+1 +C + TAU(INDK,INDJ,KATL)=TAU(INDK,INDJ,KATL) + 1 +DBLE(QI)*IN(KLIN,INDJ) +C + ENDDO + KLIN=KLIN-INDKM +C + ENDDO + KLIN=KLIN+INDKM +C + ENDDO +C + RETURN +C + END